Gaussian 09 GINC-KIMIK2067 CBGUSER 000291956 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 313.00506999999993 0 1 AuxInfo=1/0/N:15,14,12,10,11,7,9,8,13,1,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,13.1/rA:23I2OO1O1ONC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s2;s14;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27326.inp" -scrdir="/scratch/" chk=000291956.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 000291956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 4 5 6 7 7 7 8 9 10 10 11 11 12 14 14 14 15 15 15 5 8 13 14 13 6 6 9 8 10 13 9 11 12 16 12 17 18 15 19 20 21 22 23 2.1016 2.1434 1.3692 1.4667 1.2054 1.2077 1.2482 1.4821 1.3884 1.4061 1.4952 1.4053 1.3983 1.3994 1.0934 1.3984 1.0945 1.0917 1.5131 1.1044 1.1061 1.0971 1.0974 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 1 4 4 5 8 8 10 1 1 7 6 6 8 7 7 12 9 9 12 10 10 11 2 2 3 2 2 2 15 15 19 14 14 14 21 21 22 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 14 6 5 9 9 10 13 13 7 9 9 8 11 11 12 16 16 12 17 17 11 18 18 3 7 7 15 19 20 19 20 20 21 22 23 22 23 23 72.0893 118.0173 127.2392 129.2799 120.929 109.7911 119.5154 120.8787 119.5981 124.3994 115.9941 119.6056 114.8852 123.6154 121.4993 120.4056 119.6103 119.984 118.4229 120.0707 121.5064 120.5509 119.7419 119.7072 123.594 108.3921 128.0003 110.0694 108.3587 100.3516 112.8553 113.4532 110.9419 111.3719 111.7189 111.2725 107.6252 107.2776 107.3473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 14 14 13 13 13 1 1 4 4 5 5 10 10 13 13 8 8 13 13 8 8 10 10 1 1 7 7 6 6 8 8 7 7 16 16 9 9 17 17 2 2 2 19 19 19 20 20 20 1 1 1 2 2 2 2 2 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 5 8 8 13 13 14 14 14 6 6 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 6 7 9 3 7 15 19 20 4 9 8 11 8 11 1 9 1 9 12 16 12 16 2 3 2 3 6 11 6 11 12 17 12 17 11 18 11 18 10 18 10 18 21 22 23 21 22 23 21 22 23 -0.2627 179.9251 0.2857 2.4738 -178.7725 -76.4819 47.3618 163.6851 -179.8319 0.1627 -179.8886 0.0848 0.1162 -179.9103 -179.7665 -0.1393 -0.7824 178.8449 0.1744 -179.8794 -178.8229 1.1233 87.9857 -93.3317 -93.031 85.6516 -0.3185 179.7074 -179.9764 0.0496 -179.9641 0.033 0.0076 -179.9953 -0.1181 179.8968 179.9359 -0.0492 0.0267 -179.9882 -179.9704 0.0147 -171.6097 -51.2203 68.7464 67.1997 -172.4109 -52.4442 -60.0769 60.3124 -179.7209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 138 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5075 LenP2D= 17304. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 5.83D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00315 0.00594 0.00893 0.01168 0.01662 0.01799 0.01871 0.02023 0.02066 0.02083 0.02113 0.02164 0.02350 0.02800 0.05196 0.05338 0.05609 0.05703 0.05906 0.06895 0.11600 0.12801 0.13966 0.15648 0.15850 0.15973 0.16047 0.16100 0.16312 0.17623 0.21456 0.22233 0.22667 0.23612 0.24292 0.25489 0.25906 0.26189 0.26800 0.30431 0.31526 0.33045 0.33214 0.33477 0.33628 0.33994 0.34066 0.34249 0.34428 0.34630 0.36343 0.38179 0.41601 0.43259 0.44667 0.45889 0.46152 0.50506 0.55947 0.66698 0.86172 1.02812 RFO step: Lambda=-9.24376439D-08. 1 2 0.00058847 0.00000024 0.00000027 0.00000021 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 5.98185 4.05676 2.60954 2.83334 2.37316 2.44109 2.42960 2.81760 2.69405 2.68558 2.84841 2.68668 2.67039 2.65860 2.06804 2.65550 2.06646 2.06647 2.89127 2.08620 2.08180 2.08949 2.08506 2.08386 1.14097 2.04397 1.55423 2.17520 2.04030 2.06702 2.09238 2.20107 1.98964 2.11813 2.10582 2.05095 2.15040 1.99924 2.13354 2.11984 2.05252 2.11076 2.08758 2.06868 2.12685 2.08144 2.10253 2.09922 2.16708 1.96202 2.15187 1.92806 1.89205 1.80048 1.94878 1.95981 1.92819 1.91092 1.93513 1.93715 1.88816 1.88755 1.90367 -0.66278 -2.88367 0.39932 0.07687 -3.13414 -1.55663 0.58386 2.62866 -2.38008 0.80205 2.46504 -0.67967 -0.71396 2.42452 -2.96501 0.03946 0.16067 -3.11804 -0.02328 3.10572 3.13238 -0.02180 0.71074 -2.49956 -2.44595 0.62693 -0.17590 2.96905 3.10179 -0.03645 -3.12270 0.03145 0.01580 -3.11323 0.00170 -3.14124 -3.12688 0.01337 0.00225 -3.13800 3.13085 -0.00940 -3.03847 -0.95646 1.16222 1.13774 -3.06343 -0.94475 -1.03902 1.04299 -3.12152 0.00000 0.00002 0.00005 0.00003 -0.00007 0.00010 -0.00009 -0.00008 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00007 0.00003 0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 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 -0.00071 0.00005 -0.00002 0.00004 0.00000 0.00004 -0.00008 -0.00002 -0.00007 -0.00002 0.00000 -0.00001 -0.00005 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00005 0.00029 0.00002 -0.00004 0.00001 0.00003 -0.00011 0.00008 -0.00006 0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00008 -0.00005 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00007 0.00002 0.00004 -0.00005 -0.00001 0.00004 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00022 -0.00030 -0.00009 0.00042 0.00042 0.00002 0.00005 0.00000 -0.00033 -0.00030 0.00047 0.00068 0.00045 0.00066 0.00033 0.00012 0.00019 -0.00002 -0.00017 -0.00018 -0.00005 -0.00006 0.00044 0.00044 0.00032 0.00032 -0.00002 -0.00025 0.00020 -0.00003 -0.00021 -0.00015 0.00000 0.00006 0.00013 0.00007 0.00014 0.00008 -0.00004 0.00002 -0.00011 -0.00004 0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 0.00002 0.00004 0.00001 0.00086 0.00006 0.00012 0.00008 -0.00008 0.00007 -0.00009 -0.00022 -0.00003 -0.00004 -0.00003 -0.00002 0.00006 0.00008 0.00000 -0.00003 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00018 -0.00007 -0.00046 0.00009 -0.00016 0.00006 0.00002 -0.00023 0.00021 -0.00005 0.00000 0.00003 -0.00011 0.00013 -0.00003 -0.00004 0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00006 0.00000 -0.00019 0.00019 -0.00008 0.00000 -0.00011 -0.00002 0.00009 0.00011 -0.00004 0.00007 0.00000 -0.00005 0.00004 -0.00001 -0.00049 0.00015 0.00037 -0.00032 -0.00031 -0.00047 -0.00054 -0.00047 0.00027 0.00062 -0.00028 -0.00023 -0.00059 -0.00054 0.00007 -0.00015 0.00032 0.00010 0.00045 0.00019 0.00023 -0.00002 0.00049 0.00048 0.00072 0.00071 -0.00032 -0.00037 -0.00010 -0.00015 0.00011 -0.00003 0.00016 0.00002 -0.00043 -0.00038 -0.00017 -0.00011 0.00013 0.00007 0.00028 0.00022 0.00007 0.00003 0.00006 0.00014 0.00010 0.00012 -0.00006 -0.00010 -0.00007 0.00016 0.00010 0.00009 0.00012 -0.00008 0.00010 -0.00017 -0.00023 -0.00010 -0.00005 -0.00004 -0.00002 0.00001 0.00007 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00013 -0.00012 -0.00017 0.00011 -0.00020 0.00007 0.00005 -0.00034 0.00029 -0.00011 0.00000 0.00005 -0.00013 0.00018 -0.00005 -0.00007 0.00013 -0.00006 -0.00001 0.00007 -0.00006 0.00003 0.00003 -0.00006 0.00005 -0.00026 0.00021 -0.00004 -0.00005 -0.00012 0.00002 0.00009 0.00008 -0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00027 -0.00016 0.00029 0.00010 0.00010 -0.00045 -0.00049 -0.00047 -0.00006 0.00032 0.00020 0.00046 -0.00015 0.00012 0.00040 -0.00003 0.00051 0.00008 0.00028 0.00001 0.00018 -0.00008 0.00093 0.00093 0.00104 0.00103 -0.00034 -0.00062 0.00010 -0.00018 -0.00010 -0.00018 0.00016 0.00008 -0.00030 -0.00031 -0.00003 -0.00003 0.00008 0.00009 0.00017 0.00018 0.00008 0.00006 0.00006 0.00016 0.00014 0.00013 -0.00004 -0.00006 -0.00006 5.98201 4.05686 2.60963 2.83346 2.37308 2.44119 2.42943 2.81736 2.69396 2.68552 2.84838 2.68665 2.67040 2.65867 2.06803 2.65551 2.06647 2.06647 2.89123 2.08620 2.08179 2.08951 2.08505 2.08384 1.14084 2.04384 1.55407 2.17531 2.04010 2.06710 2.09243 2.20073 1.98993 2.11803 2.10583 2.05100 2.15027 1.99942 2.13349 2.11976 2.05265 2.11070 2.08757 2.06875 2.12680 2.08147 2.10256 2.09915 2.16713 1.96176 2.15208 1.92802 1.89200 1.80036 1.94879 1.95990 1.92827 1.91090 1.93516 1.93713 1.88814 1.88758 1.90365 -0.66305 -2.88382 0.39961 0.07697 -3.13403 -1.55708 0.58338 2.62819 -2.38014 0.80237 2.46524 -0.67921 -0.71410 2.42463 -2.96461 0.03943 0.16118 -3.11796 -0.02300 3.10573 3.13257 -0.02189 0.71167 -2.49864 -2.44492 0.62796 -0.17624 2.96843 3.10189 -0.03663 -3.12280 0.03126 0.01597 -3.11316 0.00139 -3.14155 -3.12691 0.01334 0.00233 -3.13791 3.13103 -0.00922 -3.03839 -0.95640 1.16228 1.13790 -3.06330 -0.94462 -1.03906 1.04293 -3.12158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000022 0.002657 0.000588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052487e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 5 6 7 7 7 8 9 10 10 11 11 12 14 14 14 15 15 15 5 8 13 14 13 6 6 9 8 10 13 9 11 12 16 12 17 18 15 19 20 21 22 23 3.1655 2.1467 1.3809 1.4993 1.2558 1.2918 1.2857 1.491 1.4256 1.4211 1.5073 1.4217 1.4131 1.4069 1.0944 1.4052 1.0935 1.0935 1.53 1.104 1.1016 1.1057 1.1034 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 13 1 4 4 5 8 8 10 1 1 7 6 6 8 7 7 12 9 9 12 10 10 11 2 2 3 2 2 2 15 15 19 14 14 14 21 21 22 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 14 6 5 9 9 10 13 13 7 9 9 8 11 11 12 16 16 12 17 17 11 18 18 3 7 7 15 19 20 19 20 20 21 22 23 22 23 23 65.373 117.1106 89.051 124.6296 116.9004 118.4318 119.8845 126.1121 113.9978 121.3601 120.6546 117.5107 123.2088 114.5483 122.2427 121.4576 117.6009 120.9374 119.6093 118.5269 121.8598 119.2579 120.4658 120.2762 124.1648 112.4156 123.2933 110.4694 108.4065 103.1601 111.6568 112.2886 110.4772 109.4874 110.8747 110.9902 108.1839 108.1485 109.072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 14 14 13 13 13 1 1 4 4 5 5 10 10 13 13 8 8 13 13 8 8 10 10 1 1 7 7 6 6 8 8 7 7 16 16 9 9 17 17 2 2 2 19 19 19 20 20 1 1 1 2 2 2 2 2 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 5 8 8 13 13 14 14 14 6 6 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 6 7 9 3 7 15 19 20 4 9 8 11 8 11 1 9 1 9 12 16 12 16 2 3 2 3 6 11 6 11 12 17 12 17 11 18 11 18 10 18 10 18 21 22 23 21 22 23 21 22 -37.9743 -165.2219 22.8795 4.4041 -179.5729 -89.1882 33.4529 150.6112 -136.3686 45.9543 141.2366 -38.9422 -40.9066 138.9146 -169.8827 2.2611 9.2058 -178.6504 -1.3338 177.9447 179.4723 -1.2492 40.7223 -143.2145 -140.1428 35.9204 -10.0784 170.1139 177.7195 -2.0882 -178.9176 1.8018 0.9055 -178.3751 0.0973 -179.9796 -179.1572 0.7659 0.1289 -179.7944 179.3847 -0.5386 -174.0914 -54.8011 66.5903 65.1879 -175.5218 -54.1304 -59.5315 59.7589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.00506999999993 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.04697 0.97827 1.05599 0.74872 0.96189 0.82054 0.37904 0.69658 0.06043 0.01020 0.01721 1.13237 0.85930 0.95263 0.87112 1.09116 1.17384 1.17192 0.27637 0.36930 0.33339 1.13246 0.85919 0.97598 0.83855 1.20432 1.08971 1.11289 0.32737 0.37452 0.26042 1.13261 0.85889 0.98597 0.90243 0.96778 1.29338 1.08556 0.18048 0.39062 0.34661 1.13274 0.85863 0.98507 0.92757 1.24233 1.03330 1.07937 0.35846 0.24887 0.38398 1.15946 0.83055 0.89464 0.57115 0.99283 0.99915 0.99537 0.06423 0.16128 0.25881 1.17428 0.81382 0.75981 0.40006 0.91367 0.90618 0.81440 -0.13845 -0.19969 0.10560 1.17446 0.81373 0.73398 0.81485 0.92374 0.84830 0.78756 0.15324 0.14281 0.25973 1.17432 0.81390 0.76439 0.34211 0.84998 0.88530 0.86587 -0.18074 -0.17641 0.13668 1.17440 0.81397 0.75847 0.55848 0.94850 0.89481 0.76990 0.15134 0.11555 0.20186 1.17436 0.81406 0.75657 0.54563 0.96824 0.88234 0.77417 0.16818 0.09418 0.19054 1.17438 0.81413 0.75749 0.51112 0.91318 0.92273 0.78675 -0.07458 0.15024 0.22168 1.17448 0.81380 0.80072 0.26853 0.90527 0.77514 0.82013 0.09726 0.16687 0.09607 1.17442 0.81421 0.75418 0.59054 0.70474 0.89383 0.98889 0.02905 0.11019 0.18570 1.17419 0.81439 0.72757 0.67063 0.89981 0.89721 0.94024 0.16787 0.16854 0.22429 0.51338 0.22639 0.50715 0.20817 0.51428 0.23763 0.51089 0.25402 0.51429 0.26239 0.51007 0.26288 0.51090 0.26215 0.50869 0.23298 -2.2648 2.8986 3.0473 4.7767 -101.5996 -93.3897 -104.5326 10.2887 -3.7444 2.5961 -1.7589 6.4509 -4.6920 10.2887 -3.7444 2.5961 -91.3439 113.0706 58.9256 -6.6769 41.6095 53.2405 12.4453 29.8460 30.0488 -3.1758 -3599.0256 -1242.5055 -526.6747 165.4126 153.0619 61.4763 -178.1232 178.8073 -224.5505 -797.6221 -691.6093 -293.8201 -89.2871 84.1028 16.6048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.00506999999993 AuxInfo=1/0/N:15,14,12,10,11,7,9,8,13,1,6,3,4,5,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23IOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s2;s14;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.192547 0.000000 4.560017 2.330606 0.000000 4.459543 6.579751 7.067603 0.000000 3.165459 5.441657 6.653257 2.282375 0.000000 3.396810 5.434497 6.197248 1.291768 1.285689 0.000000 3.134703 2.401318 2.434588 4.757544 4.358900 3.833936 0.000000 2.146744 2.998006 3.686121 3.609030 2.994194 2.562502 1.425632 0.000000 3.121235 4.354362 4.830741 2.373732 2.387779 1.491008 2.434381 1.421728 0.000000 4.460310 3.561127 2.877290 4.958721 5.053001 4.278048 1.421145 2.463947 2.791022 0.000000 4.458918 5.090191 5.074155 2.786583 3.515476 2.443500 2.835349 2.482312 1.413108 2.426195 0.000000 5.000372 4.770939 4.263360 4.162032 4.728588 3.752479 2.466930 2.866038 2.435938 1.406869 1.405231 0.000000 3.494185 1.380909 1.255820 6.157586 5.503406 5.170504 1.507315 2.614839 3.868862 2.456430 4.334906 3.782234 0.000000 4.285273 1.499338 2.786599 8.033679 6.816019 6.887089 3.795533 4.462019 5.841256 4.828032 6.559351 6.131401 2.458042 0.000000 5.566567 2.488641 3.378995 8.961097 7.726015 7.794492 4.540615 5.399118 6.666138 5.273577 7.184502 6.577297 3.257418 1.529992 0.000000 5.283257 3.777739 2.539288 6.026424 6.126511 5.372382 2.158331 3.438903 3.884958 1.094358 3.426537 2.181729 2.573742 4.800436 5.030482 0.000000 5.269659 6.157698 6.145454 2.470162 3.715280 2.585475 3.928195 3.454786 2.160700 3.431913 1.093524 2.189222 5.428412 7.635928 8.241508 4.353717 0.000000 6.091689 5.686508 4.919988 4.828534 5.643204 4.615853 3.456774 3.959521 3.430657 2.176042 2.172546 1.093530 4.632194 6.974834 7.277781 2.523961 2.533826 0.000000 4.606875 2.124161 2.463767 8.347892 7.347578 7.289941 4.026319 4.796284 6.191202 4.988824 6.856518 6.344495 2.568310 1.103970 2.192330 4.852878 7.946422 7.149420 0.000000 4.117151 2.052738 3.766021 8.204497 6.758310 7.015583 4.415567 4.778366 6.161174 5.601030 7.058400 6.820213 3.259004 1.101640 2.198411 5.719801 8.103813 7.737274 1.811983 0.000000 6.378637 3.441550 4.199355 9.989030 8.693933 8.814030 5.585381 6.417129 7.719267 6.330709 8.272193 7.656426 4.232134 2.166146 1.105709 6.031886 9.334663 8.342041 2.561358 2.532790 0.000000 5.604225 2.712312 4.043388 8.817337 7.422254 7.603994 4.674442 5.392325 6.560727 5.392978 7.089597 6.576653 3.646531 2.182052 1.103368 5.260234 8.097056 7.280700 3.107454 2.554114 1.789263 0.000000 5.999368 2.807695 2.929036 9.009531 8.011270 7.914489 4.378027 5.465249 6.653020 4.838328 6.964601 6.166177 3.106734 2.183029 1.102732 4.392151 8.016139 6.741353 2.512961 3.112287 1.788348 1.796825 0.000000 0.5715795 0.3204454 0.2223065 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5046 LenP2D= 17119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 6.56D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -713.388448362833 -713.402995115882 -0.014546753049 -711.524007060240 1.878988055642 -713.540541230519 -2.016534170279 -713.688712181485 -0.148170950966 -713.540550049536 0.148162131949 -713.745273590024 -0.204723540488 -713.770104760987 -0.024831170962 -713.770179266287 -0.000074505300 -713.771471064487 -0.001291798200 -713.771520702303 -0.000049637817 -713.771527603678 -0.000006901375 -713.771529356189 -0.000001752511 -713.771532792747 -0.000003436558 -713.771534822354 -0.000002029607 -713.771535413314 -0.000000590961 -713.771535422121 -0.000000008807 -713.771535424054 -0.000000001933 -713.771535424099 -0.000000000045 -713.771535424127 -0.000000000029 -713.771535424 20 7.041126155719e+02 -3.538651783372e+03 1.183999054040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 402653184 MDV= 304149512 LenX= 304149512 LenY= 304121182 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.91028472e-01 1.14039372e+00 1.19890439e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.138106511 -0.035909281 -0.020900864 0.012356748 -0.001551702 0.016652823 -0.033498353 0.016569620 -0.060010810 0.099015772 0.022562673 0.013564506 0.100572087 -0.045403879 -0.015023094 -0.063246648 0.052424224 0.019741577 -0.008680538 0.005351065 -0.001624087 0.016018340 -0.011533225 -0.004601627 -0.004932422 0.002154829 0.000712110 -0.008235996 0.002261063 -0.000157558 0.015636254 0.003368391 0.002115049 0.005482380 0.009209088 0.004184600 0.027611715 -0.012622474 0.042104345 -0.000259908 -0.010666501 0.005118144 -0.008307211 0.008013585 -0.002585395 -0.001100018 0.000180130 -0.000070303 0.000062520 -0.000421350 -0.000269035 0.000679429 0.001400962 0.000702192 -0.002193091 -0.000713199 0.000373008 -0.006996111 -0.000645706 -0.003735360 -0.004281993 -0.003723512 0.000707949 0.001918131 0.000143147 0.005199173 0.000485426 -0.000447950 -0.002197343 0.138106511 0.029585623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -713.873446918249 -713.873740688997 -0.000293770748 -713.873728075984 0.000012613012 -713.873742299215 -0.000014223230 -713.873742524886 -0.000000225672 -713.873743628345 -0.000001103459 -713.873743658637 -0.000000030292 -713.873743659026 -0.000000000389 -713.873743659232 -0.000000000206 -713.873743659254 -0.000000000022 -713.873743659256 -0.000000000002 -713.873743659 11 7.027488612244e+02 -3.492291135355e+03 1.161818594631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 402653184 MDV= 304149512 LenX= 304149512 LenY= 304121182 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823043 -18.815977 -18.812656 -18.778308 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0.519134 0.521549 0.544142 0.558678 0.583596 0.607163 0.624202 0.628571 0.662841 0.668365 0.690056 0.699269 0.740517 0.752332 0.785498 0.794628 0.814189 0.822756 0.844269 0.856725 0.858690 0.880118 0.906321 0.918503 0.942173 0.950472 0.964101 0.997664 1.069041 1.073095 1.079540 1.097586 1.127344 1.152392 1.167234 1.209839 1.224998 1.262003 1.321224 1.420082 1.551338 1.653073 1.680054 1.715666 13.443105 22.226395 22.470795 22.474141 22.511238 22.565767 22.603500 22.611460 22.659938 22.740188 31.319325 41.441895 41.484186 41.519107 41.536476 29.115504 29.116558 29.116839 29.116989 22.046916 15.955815 15.957164 15.954475 15.959666 15.953923 15.954228 15.954152 15.955092 15.956786 2.500616 2.485572 2.824016 2.810018 1.567308 1.812816 1.524064 1.547154 1.451534 1.394538 1.517284 1.507626 1.749250 1.991093 1.713921 1.697286 1.752215 1.374394 1.947046 2.013981 1.753198 1.539332 1.706408 1.211359 1.228572 1.415667 1.364762 1.328245 1.261720 1.445907 1.693322 1.159612 1.907703 1.727960 2.272830 2.340286 2.348689 2.057635 0.830313 1.485074 2.561594 1.752427 1.421343 1.682633 2.094322 0.770853 1.357249 1.107282 0.824850 2.337622 1.894807 1.313214 1.312861 1.423230 1.280754 1.380421 1.996576 0.873631 1.982324 1.258311 1.709003 1.425216 1.348324 1.965542 2.432262 1.946909 1.459588 1.516266 1.659071 1.415975 1.997597 1.362205 1.449061 1.632150 1.339462 1.752981 1.577914 1.630513 1.709916 1.921668 1.884539 1.919127 1.749250 1.950252 2.108501 2.134555 2.383629 2.166454 2.089353 2.035591 1.925966 1.656827 2.089333 2.390495 2.841380 2.216393 2.177930 2.125638 3.127214 2.100848 2.891922 2.465120 2.389822 2.471395 2.334594 2.317627 1.912974 2.288710 2.555727 2.249117 2.449018 2.547207 2.269420 2.482568 2.845505 2.622797 2.830759 2.893455 2.817359 2.630382 2.827400 2.876300 2.556170 2.621849 2.640570 2.836613 2.652138 2.535219 2.337088 2.941809 2.680392 2.785361 3.721616 2.925963 4.970472 5.013256 5.303905 5.348123 2.951832 57.397754 57.406766 57.406466 57.401249 57.391205 57.379754 57.388268 57.362676 57.376180 80.067169 105.851401 105.850180 105.840711 105.840123 7.027488612244D+02 PT5438S 2018-04-10T14:26:45.000+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 22 23 I O O O O N C C C C C C C C C H H H H H H H H 0.224156 -0.231393 -0.175418 -0.144329 -0.250301 0.072530 0.450305 -0.652400 0.524588 -0.387287 -0.368271 -0.177128 0.081726 -0.245748 -0.684752 0.260223 0.284680 0.248085 0.235095 0.223311 0.227048 0.226950 0.258330 0.00000 -10.05176 -10.00110 -9.99895 -9.97006 -9.96982 -9.95787 -9.95283 -9.94913 -9.90484 -1.12354 -1.02711 -0.96833 -0.94853 -0.84032 -0.76469 -0.74324 -0.71267 -0.67527 -0.64561 -0.62734 -0.58951 -0.55900 -0.52232 -0.50115 -0.49281 -0.47324 -0.46391 -0.46176 -0.44326 -0.42855 -0.42129 -0.41015 -0.40342 -0.37882 -0.37121 -0.36679 -0.35553 -0.34766 -0.33490 -0.31058 -0.29490 -0.28534 -0.28206 -0.27569 -0.26824 -0.25041 -0.24590 -0.23726 -0.23205 -0.14632 -0.10863 -0.09380 -0.07309 -0.03752 0.03288 0.03742 0.04095 0.04337 0.05379 0.06421 0.09501 0.09619 0.10533 0.10891 0.12972 0.13268 0.14374 0.14943 0.15742 0.17228 0.17917 0.18626 0.19370 0.20577 0.21715 0.23166 0.24145 0.24928 0.25380 0.26339 0.26609 0.27829 0.29492 0.30033 0.31062 0.31717 0.33147 0.33698 0.34206 0.35323 0.36240 0.37048 0.37303 0.38346 0.39836 0.40373 0.41880 0.44486 0.45554 0.46434 0.47108 0.48535 0.49910 0.51913 0.52155 0.54414 0.55868 0.58360 0.60716 0.62420 0.62857 0.66284 0.66837 0.69006 0.69927 0.74052 0.75233 0.78550 0.79463 0.81419 0.82276 0.84427 0.85673 0.85869 0.88012 0.90632 0.91850 0.94217 0.95047 0.96410 0.99766 1.06904 1.07309 1.07954 1.09759 1.12734 1.15239 1.16723 1.20984 1.22500 1.26200 1.32122 1.42008 1.55134 1.65307 1.68005 1.71567 13.44311 22.22639 22.47079 22.47414 22.51124 22.56577 22.60350 22.61146 22.65994 22.74019 31.31932 41.44190 41.48419 41.51911 41.53648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82304 -18.81598 -18.81266 -18.77831 -14.22302 -10.05176 -10.00110 -9.99895 -9.97006 -9.96982 -9.95787 -9.95283 -9.94913 -9.90484 -1.12354 -1.02711 -0.96833 -0.94853 -0.84032 -0.76469 -0.74324 -0.71267 -0.67527 -0.64561 -0.62734 -0.58951 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.03821 0.96707 1.07995 0.71475 1.02274 0.79878 0.33917 0.77608 0.03566 0.01062 0.02373 1.13242 0.85926 0.95352 0.89299 1.07654 1.13243 1.20475 0.27912 0.29673 0.41988 1.13254 0.85914 0.97585 0.86553 1.20766 1.12094 1.04386 0.34142 0.34852 0.34314 1.13278 0.85880 0.99319 0.93196 1.00328 1.24851 1.02794 0.25497 0.40468 0.33323 1.13280 0.85876 0.99554 0.93326 1.33828 0.93720 1.00001 0.43569 0.21960 0.31618 1.15966 0.83050 0.89186 0.65923 0.98177 0.96759 0.95980 0.16292 0.14962 0.24263 1.17435 0.81391 0.75543 0.45144 0.88847 0.91237 0.80283 -0.10124 -0.30306 0.19994 1.17450 0.81385 0.73082 0.83152 0.90790 0.82217 0.79032 0.21280 0.08263 0.26304 1.17438 0.81396 0.76619 0.34631 0.83919 0.87644 0.85652 -0.18160 -0.21353 0.18285 1.17443 0.81396 0.75998 0.56910 0.95031 0.91624 0.73010 0.13152 0.10424 0.20999 1.17441 0.81403 0.76058 0.55727 0.96916 0.89452 0.74332 0.15720 0.04199 0.21464 1.17439 0.81414 0.75586 0.53028 0.91102 0.94732 0.75803 -0.05376 0.13233 0.23417 1.17458 0.81384 0.80077 0.26730 0.90867 0.78750 0.76148 0.07788 0.11412 0.14194 1.17446 0.81419 0.75258 0.61028 0.66843 0.94368 0.95868 0.04224 0.15791 0.12188 1.17422 0.81440 0.72767 0.67668 0.90577 0.92425 0.89008 0.18213 0.21113 0.15654 0.50936 0.21073 0.50679 0.20935 0.51258 0.23560 0.51018 0.25127 0.51513 0.25558 0.50654 0.27087 0.50811 0.25837 0.50844 0.24513 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 I O O O O N C C C C C C C C C H H H H H H H H 0.193245 -0.247632 -0.238609 -0.189337 -0.167324 -0.005568 0.405577 -0.629545 0.539300 -0.359879 -0.327120 -0.203789 0.151916 -0.244320 -0.662883 0.279913 0.283866 0.251811 0.238545 0.229288 0.222591 0.233517 0.246436 0.00000 -1.42976825e+00 7.96323822e-01 4.93863435e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6341 2.0241 1.2553 4.3450 -104.0787 -93.1594 -103.5206 17.2902 -3.0643 6.3134 -3.8258 7.0935 -3.2677 17.2902 -3.0643 6.3134 -90.6003 106.4706 17.2336 3.5758 30.7359 35.3715 7.5231 24.4661 0.8060 0.8018 -3727.6165 -1368.4739 -352.2197 221.6515 94.5657 60.9010 -7.7241 113.6970 -60.1247 -875.3793 -684.7952 -323.3216 9.6553 24.9532 3.6718 0 -713.8737437 5.48E-9 4.457E-5 -2.8443848,5.2738144,-2.4294296,12.8548241,-2.2782164,4.6938593 C01 [X(C9H8I1N1O4)] -1.4297683 0.7963238 0.4938634 @ -0.000004620 -0.000017443 -0.000012303 0.000039281 -0.000049932 0.000043801 0.000027457 -0.000058590 0.000027042 0.000072673 0.000078556 -0.000036019 0.000014614 0.000094949 -0.000022057 -0.000184306 -0.000161377 0.000068857 0.000009495 0.000032224 -0.000010496 -0.000020785 -0.000009906 0.000028788 0.000095663 -0.000024102 0.000006648 -0.000034231 -0.000032215 0.000008395 -0.000001634 0.000023731 -0.000012217 0.000026785 0.000001546 -0.000005825 -0.000022454 0.000100696 -0.000068780 -0.000067631 -0.000004431 -0.000007420 0.000026951 0.000017785 -0.000004980 0.000003359 0.000002204 -0.000003781 0.000001543 0.000004394 0.000004551 0.000008021 -0.000001203 -0.000015743 0.000003745 0.000008767 0.000005676 0.000019408 0.000000148 0.000006118 -0.000009324 -0.000007388 0.000002860 -0.000008353 0.000008148 -0.000002599 0.000004343 -0.000006561 -0.000000516 313.00506999999993 AuxInfo=1/0/N:15,14,12,10,11,7,9,8,13,1,6,3,4,5,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23IOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s2;s14;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000291956 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8INO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.00506999999993 0 1 AuxInfo=1/0/N:15,14,12,10,11,7,9,8,13,1,6,3,4,5,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23IOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s2;s14;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28649.inp" -scrdir="/scratch/" chk=000291956-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 000291956 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000198 0.000064 0.055027 0.018635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.771647e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.8499155419 167 387 167 54 54 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 23 23 23 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 0 313.00506999999993 AuxInfo=1/0/N:15,14,12,10,11,7,9,8,13,1,6,3,4,5,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23IOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s2;s14;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.192547 0.000000 4.560017 2.330606 0.000000 4.459544 6.579751 7.067603 0.000000 3.165460 5.441657 6.653257 2.282376 0.000000 3.396811 5.434496 6.197248 1.291768 1.285690 0.000000 3.134703 2.401317 2.434588 4.757545 4.358900 3.833936 0.000000 2.146745 2.998005 3.686121 3.609030 2.994195 2.562502 1.425632 0.000000 3.121235 4.354361 4.830741 2.373732 2.387779 1.491008 2.434380 1.421728 0.000000 4.460311 3.561126 2.877289 4.958722 5.053001 4.278047 1.421145 2.463946 2.791021 0.000000 4.458919 5.090190 5.074154 2.786584 3.515476 2.443499 2.835349 2.482312 1.413109 2.426194 0.000000 5.000373 4.770939 4.263360 4.162032 4.728588 3.752479 2.466931 2.866038 2.435938 1.406870 1.405231 0.000000 3.494185 1.380908 1.255820 6.157586 5.503406 5.170504 1.507315 2.614838 3.868861 2.456430 4.334906 3.782235 0.000000 4.285273 1.499338 2.786599 8.033679 6.816019 6.887089 3.795533 4.462018 5.841256 4.828031 6.559350 6.131401 2.458042 0.000000 5.566567 2.488642 3.378995 8.961098 7.726015 7.794493 4.540615 5.399119 6.666138 5.273577 7.184502 6.577298 3.257419 1.529993 0.000000 5.283257 3.777738 2.539287 6.026425 6.126511 5.372382 2.158331 3.438903 3.884958 1.094358 3.426537 2.181729 2.573741 4.800436 5.030482 0.000000 5.269659 6.157698 6.145454 2.470162 3.715280 2.585475 3.928195 3.454786 2.160700 3.431913 1.093525 2.189222 5.428412 7.635928 8.241509 4.353718 0.000000 6.091690 5.686508 4.919988 4.828535 5.643205 4.615853 3.456775 3.959522 3.430657 2.176042 2.172547 1.093530 4.632195 6.974834 7.277782 2.523962 2.533826 0.000000 4.606875 2.124162 2.463768 8.347893 7.347578 7.289942 4.026319 4.796284 6.191202 4.988825 6.856518 6.344496 2.568311 1.103971 2.192331 4.852878 7.946422 7.149421 0.000000 4.117150 2.052739 3.766022 8.204497 6.758309 7.015583 4.415567 4.778365 6.161173 5.601030 7.058400 6.820213 3.259004 1.101640 2.198412 5.719801 8.103813 7.737274 1.811983 0.000000 6.378636 3.441550 4.199355 9.989031 8.693933 8.814031 5.585381 6.417128 7.719267 6.330709 8.272192 7.656427 4.232134 2.166146 1.105709 6.031886 9.334663 8.342042 2.561358 2.532791 0.000000 5.604225 2.712313 4.043388 8.817338 7.422254 7.603994 4.674443 5.392325 6.560727 5.392979 7.089597 6.576654 3.646531 2.182052 1.103368 5.260234 8.097057 7.280701 3.107455 2.554115 1.789263 0.000000 5.999368 2.807695 2.929036 9.009531 8.011270 7.914489 4.378027 5.465249 6.653020 4.838328 6.964601 6.166177 3.106735 2.183028 1.102732 4.392150 8.016139 6.741354 2.512961 3.112287 1.788348 1.796825 0.000000 C9H8INO4 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 0 313.00506999999993 AuxInfo=1/0/N:15,14,12,10,11,7,9,8,13,1,6,3,4,5,2/E:(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.1,14.1/rA:23IOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s2;s14;s10;s11;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.5715794 0.3204454 0.2223065 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= 5565 NPrTT= 28527 LenC2= 5046 LenP2D= 17119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 6.56D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -713.467404954481 -712.715476341384 0.751928613097 -711.201267645140 1.514208696244 -713.589914345293 -2.388646700153 -713.832975832643 -0.243061487349 -713.841928125474 -0.008952292831 -713.860350224738 -0.018422099264 -713.872620169892 -0.012269945154 -713.873549293511 -0.000929123619 -713.873673497559 -0.000124204048 -713.873712748042 -0.000039250483 -713.873742514899 -0.000029766857 -713.873758107837 -0.000015592939 -713.873760257059 -0.000002149221 -713.873760532962 -0.000000275903 -713.873760566548 -0.000000033586 -713.873760568676 -0.000000002128 -713.873760569020 -0.000000000344 -713.873760569024 -0.000000000003 -713.873760569059 -0.000000000035 -713.873760569 20 7.027489375299e+02 -3.492291200950e+03 1.161818587309e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874677. IVT= 104539 IEndB= 104539 NGot= 402653184 MDV= 304149240 LenX= 304149240 LenY= 304120910 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652783 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100777267. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.47D-15 1.39D-09 XBig12= 4.50D+02 7.58D+00. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.47D-15 1.39D-09 XBig12= 4.08D+02 5.84D+00. 69 vectors produced by pass 2 Test12= 8.47D-15 1.39D-09 XBig12= 1.28D+00 1.48D-01. 69 vectors produced by pass 3 Test12= 8.47D-15 1.39D-09 XBig12= 9.41D-04 3.54D-03. 56 vectors produced by pass 4 Test12= 8.47D-15 1.39D-09 XBig12= 2.98D-07 4.56D-05. 13 vectors produced by pass 5 Test12= 8.47D-15 1.39D-09 XBig12= 2.08D-11 5.08D-07. 3 vectors produced by pass 6 Test12= 8.47D-15 1.39D-09 XBig12= 3.45D-15 7.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 351 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.812 9.277 176.265 5.501 -6.929 75.955 328.564 25.431 388.950 9.682 -52.369 153.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1044.300S 2018-04-10T14:31:24.000+02:00 -18.82305 -18.81597 -18.81265 -18.77831 -14.22301 -10.05177 -10.00109 -9.99896 -9.97006 -9.96982 -9.95787 -9.95283 -9.94913 -9.90484 -1.12354 -1.02711 -0.96833 -0.94853 -0.84032 -0.76469 -0.74324 -0.71268 -0.67527 -0.64561 -0.62734 -0.58951 -0.55900 -0.52232 -0.50115 -0.49281 -0.47324 -0.46391 -0.46176 -0.44326 -0.42855 -0.42129 -0.41016 -0.40342 -0.37883 -0.37121 -0.36680 -0.35554 -0.34766 -0.33490 -0.31058 -0.29490 -0.28534 -0.28206 -0.27569 -0.26823 -0.25040 -0.24590 -0.23727 -0.23205 -0.14632 -0.10863 -0.09380 -0.07309 -0.03753 0.03285 0.03745 0.04094 0.04330 0.05377 0.06420 0.09500 0.09618 0.10535 0.10890 0.12972 0.13267 0.14374 0.14943 0.15742 0.17229 0.17917 0.18626 0.19370 0.20577 0.21715 0.23162 0.24146 0.24927 0.25376 0.26338 0.26607 0.27829 0.29491 0.30035 0.31065 0.31716 0.33147 0.33698 0.34205 0.35324 0.36240 0.37048 0.37304 0.38346 0.39833 0.40371 0.41880 0.44486 0.45553 0.46433 0.47105 0.48535 0.49909 0.51913 0.52156 0.54414 0.55868 0.58359 0.60718 0.62419 0.62862 0.66285 0.66836 0.69007 0.69927 0.74048 0.75231 0.78550 0.79463 0.81418 0.82276 0.84426 0.85671 0.85868 0.88011 0.90631 0.91849 0.94215 0.95045 0.96409 0.99766 1.06904 1.07310 1.07954 1.09758 1.12732 1.15236 1.16722 1.20983 1.22501 1.26199 1.32126 1.42010 1.55134 1.65305 1.68004 1.71565 13.44312 22.22640 22.47080 22.47414 22.51124 22.56577 22.60350 22.61146 22.65994 22.74019 31.31933 41.44190 41.48418 41.51911 41.53648 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 I O O O O N C C C C C C C C C H H H H H H H H 0.193070 -0.247603 -0.238596 -0.189331 -0.167326 -0.005560 0.405511 -0.629160 0.539212 -0.359872 -0.327161 -0.203817 0.151812 -0.244314 -0.662904 0.279926 0.283886 0.251824 0.238533 0.229319 0.222594 0.233518 0.246437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 I O O O O N C C C C C C C C C 0.193070 -0.247603 -0.238596 -0.189331 -0.167326 -0.005560 0.405511 -0.629160 0.539212 -0.079945 -0.043275 0.048007 0.151812 0.223538 0.039646 0.00000 -1.50048481e+00 7.73047320e-01 2.71187467e-01 1.78811619e+02 9.27684129e+00 1.76264950e+02 5.50119258e+00 -6.92861147e+00 7.59549938e+01 -8.2405 -3.5184 -0.0001 0.0005 0.0007 5.0906 23.4555 33.3431 49.2601 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 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 23.3954 33.3313 49.2364 57.7925 64.6655 115.9032 145.8899 161.4443 174.3340 217.7520 228.3482 267.5198 311.6318 340.2637 356.0222 404.1057 439.8081 453.4944 507.5792 592.6326 659.2695 669.9184 672.1808 719.9788 737.3873 752.8699 800.3413 813.9912 830.4269 866.8095 942.6940 995.1242 997.2906 1005.1659 1074.4575 1096.3253 1126.1113 1147.8970 1158.2475 1198.0143 1215.1773 1259.9493 1278.6319 1351.5935 1359.4223 1379.2218 1392.1743 1402.5976 1434.3388 1455.7143 1463.9051 1484.5274 1565.1261 1584.4352 1608.0758 2995.1980 3031.5224 3090.8635 3096.0338 3121.8115 3156.6225 3170.4152 3185.6465 5.0994 5.1843 8.2572 7.6486 4.0975 4.1564 13.4711 6.5590 6.5052 1.5278 4.8585 3.5210 3.1159 8.0747 7.9144 4.3828 8.3967 4.8701 3.9289 6.1834 8.9893 9.1659 6.0942 3.9498 3.7571 3.0532 3.1322 1.6450 2.0137 4.7963 1.4071 1.4041 6.0483 2.7922 4.3642 2.1633 1.7642 2.2526 1.7128 1.4414 8.4220 2.9701 1.1366 2.3072 2.4037 6.6637 1.2326 2.9855 2.5838 1.1095 1.0425 1.0525 6.3455 6.5145 9.7647 1.0361 1.0591 1.0974 1.1036 1.1066 1.0877 1.0926 1.0997 0.0016 0.0034 0.0118 0.0151 0.0101 0.0329 0.1689 0.1007 0.1165 0.0427 0.1493 0.1485 0.1783 0.5508 0.5910 0.4217 0.9569 0.5901 0.5964 1.2795 2.3020 2.4237 1.6223 1.2063 1.2036 1.0196 1.1821 0.6422 0.8182 2.1233 0.7367 0.8192 3.5442 1.6621 2.9684 1.5319 1.3182 1.7488 1.3538 1.2188 7.3273 2.7779 1.0948 2.4833 2.6173 7.4686 1.4075 3.4604 3.1319 1.3853 1.3163 1.3666 9.1582 9.6357 14.8772 5.4764 5.7349 6.1772 6.2329 6.3539 6.3858 6.4704 6.5753 1.3085 0.5015 0.6957 0.9375 3.8035 2.1463 2.2586 2.1363 0.7196 2.9825 0.2543 1.4666 12.6690 6.6056 2.6332 2.7238 5.2376 1.6706 2.3396 1.9686 10.1089 18.1101 19.5858 10.0780 20.7850 16.7284 16.6557 7.6510 30.2393 5.6449 2.2216 3.3596 28.0764 29.2996 187.5194 11.1705 39.2494 17.6536 26.7288 68.3595 184.1481 186.6974 17.3002 6.4105 4.6463 84.3558 21.5530 92.8033 12.1077 15.2734 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