Gaussian 09 GINC-KIMIK2026 CBGUSER 000208773 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.1171 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,10,11,2,3,12,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:22OCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s2;s4;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2588.inp" -scrdir="/scratch/" chk=000208773.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 000208773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 22 3 4 5 13 6 7 8 14 9 15 10 16 11 17 9 18 19 12 20 12 21 1.376 0.9872 1.5033 1.5274 1.5274 1.1202 1.401 1.4088 1.3504 1.0724 1.3504 1.0724 1.3983 1.0899 1.3904 1.0921 1.4779 1.0751 1.0751 1.4005 1.0843 1.4062 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 3 3 3 4 4 5 2 2 6 2 2 8 2 2 9 3 3 10 3 3 11 4 4 9 5 5 8 6 6 12 7 7 12 1 1 10 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 4 5 13 5 13 13 6 7 7 8 14 14 9 15 15 10 16 16 11 17 17 9 18 18 8 19 19 12 20 20 12 21 21 10 11 11 112.0614 113.1661 113.1658 110.8919 102.0019 108.5788 108.5789 120.2711 120.0344 119.6945 109.6012 121.0961 129.3022 109.6013 121.0963 129.3019 120.7097 120.1884 119.1019 120.7725 119.2766 119.9509 109.3779 128.162 122.46 109.3779 128.162 122.46 118.2703 120.5221 121.2076 118.264 121.9855 119.7505 122.571 115.14 122.289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 22 22 4 4 5 5 13 13 3 3 5 5 13 13 3 3 4 4 13 13 2 2 7 7 2 2 6 6 2 2 14 14 2 2 15 15 3 3 16 16 3 3 17 17 4 4 18 18 6 6 20 20 7 7 21 21 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 10 11 6 7 6 7 6 7 8 14 8 14 8 14 9 15 9 15 9 15 10 16 10 16 11 17 11 17 9 18 9 18 8 19 8 19 12 20 12 20 12 21 12 21 5 19 5 19 1 11 1 11 1 10 1 10 0.0006 -179.9997 -122.2976 57.7027 122.291 -57.7086 -0.0033 179.9971 -123.8047 56.4164 -1.9056 178.3156 112.6198 -67.159 123.8038 -56.4164 1.9044 -178.3158 -112.6208 67.1589 -179.9997 -0.0003 0.0 179.9994 179.9999 0.0001 0.0002 -179.9995 1.2721 -178.8373 -178.9726 0.918 -1.2693 178.8376 178.9744 -0.9187 -0.0001 179.9996 -179.9996 0.0002 -0.0002 -179.9999 179.9995 -0.0001 -0.0018 179.8986 -179.8999 0.0005 179.9997 0.0001 0.0 -179.9996 -179.9996 0.0001 0.0001 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 132 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4048 LenP2D= 14454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.01D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00723 0.01009 0.01169 0.01496 0.01693 0.01766 0.01833 0.02009 0.02019 0.02039 0.02071 0.02088 0.02096 0.02099 0.02107 0.02141 0.02206 0.05451 0.05707 0.07916 0.11522 0.14256 0.15980 0.16000 0.16000 0.16000 0.16000 0.16001 0.16022 0.16490 0.21169 0.21998 0.22060 0.22873 0.24501 0.25017 0.25684 0.28006 0.29043 0.31467 0.32663 0.33185 0.34596 0.34872 0.35098 0.35362 0.36552 0.36599 0.36934 0.37068 0.41262 0.41628 0.44836 0.45076 0.45702 0.47284 0.50043 0.50131 0.51342 0.54536 RFO step: Lambda=-6.08801508D-07. 1 2 0.00035760 0.00000022 0.00000124 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.66140 1.86986 2.89356 2.88556 2.88556 2.10453 2.67252 2.68561 2.59432 2.06478 2.59432 2.06478 2.67284 2.07293 2.65765 2.07135 2.79887 2.06662 2.06662 2.67113 2.07527 2.67502 2.06783 1.93249 2.01080 2.01079 1.87923 1.78945 1.88331 1.88331 2.11644 2.10141 2.06533 1.91224 2.14615 2.22478 1.91224 2.14614 2.22478 2.11526 2.08823 2.07969 2.11556 2.07931 2.08832 1.90517 2.20398 2.17404 1.90517 2.20398 2.17404 2.08458 2.09543 2.10317 2.08711 2.12218 2.07390 2.14712 2.03753 2.09853 0.00000 -3.14159 -2.10210 1.03950 2.10207 -1.03952 -0.00002 3.14159 -2.22624 0.92117 -0.02825 3.11916 1.95710 -1.17868 2.22624 -0.92116 0.02825 -3.11915 -1.95710 1.17869 -3.14158 0.00002 0.00000 -3.14159 3.14158 -0.00002 -0.00001 3.14159 0.01871 -3.12317 -3.12903 0.01227 -0.01871 3.12318 3.12902 -0.01227 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14130 -3.14131 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00022 -0.00013 -0.00013 0.00012 0.00012 0.00002 0.00003 0.00000 0.00002 -0.00005 0.00002 -0.00005 0.00015 -0.00003 0.00016 -0.00001 0.00009 -0.00007 -0.00007 0.00003 -0.00011 0.00000 -0.00007 0.00008 0.00000 0.00000 0.00010 0.00002 -0.00007 -0.00007 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00004 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00006 0.00006 0.00000 -0.00008 0.00003 0.00005 -0.00001 -0.00009 0.00010 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00005 -0.00006 -0.00003 -0.00002 -0.00004 -0.00003 0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00001 0.00007 0.00018 0.00018 -0.00002 0.00000 -0.00002 -0.00005 -0.00006 -0.00005 -0.00006 0.00016 -0.00005 0.00011 -0.00002 0.00008 -0.00004 -0.00004 -0.00003 -0.00007 0.00008 -0.00007 0.00060 -0.00010 -0.00010 0.00042 -0.00015 -0.00005 -0.00005 0.00005 0.00003 -0.00008 0.00009 -0.00029 0.00020 0.00009 -0.00029 0.00020 0.00009 -0.00011 0.00003 0.00004 -0.00013 0.00009 -0.00001 0.00026 -0.00025 -0.00001 0.00026 -0.00025 -0.00002 0.00010 -0.00008 0.00002 0.00006 -0.00008 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00018 -0.00018 0.00018 0.00018 0.00000 0.00000 0.00092 0.00051 0.00064 0.00022 0.00049 0.00007 -0.00092 -0.00051 -0.00064 -0.00022 -0.00049 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 -0.00037 0.00003 0.00008 0.00042 0.00037 -0.00003 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00025 -0.00052 0.00030 0.00030 0.00011 0.00006 -0.00001 0.00005 -0.00012 0.00005 -0.00012 0.00020 -0.00005 0.00024 -0.00001 0.00017 -0.00018 -0.00018 0.00010 -0.00028 -0.00006 -0.00015 0.00005 0.00018 0.00018 0.00095 0.00012 -0.00081 -0.00081 0.00000 -0.00016 0.00017 -0.00017 0.00030 -0.00014 -0.00016 0.00030 -0.00014 -0.00011 -0.00008 0.00018 0.00009 -0.00010 0.00001 0.00010 -0.00039 0.00029 0.00010 -0.00039 0.00029 -0.00024 0.00022 0.00002 -0.00040 0.00010 0.00030 -0.00004 -0.00044 0.00048 0.00000 0.00000 0.00023 0.00023 -0.00022 -0.00022 0.00001 0.00001 -0.00070 -0.00024 -0.00028 0.00019 -0.00144 -0.00097 0.00070 0.00024 0.00028 -0.00019 0.00144 0.00097 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00071 -0.00030 0.00022 -0.00018 -0.00070 0.00031 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00050 -0.00026 -0.00045 0.00048 0.00048 0.00009 0.00006 -0.00003 0.00000 -0.00018 0.00000 -0.00018 0.00035 -0.00009 0.00035 -0.00003 0.00025 -0.00022 -0.00022 0.00006 -0.00035 0.00002 -0.00022 0.00065 0.00008 0.00008 0.00137 -0.00003 -0.00086 -0.00086 0.00005 -0.00013 0.00008 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00002 -0.00019 0.00021 0.00013 -0.00023 0.00010 0.00009 -0.00013 0.00004 0.00009 -0.00013 0.00004 -0.00026 0.00032 -0.00006 -0.00038 0.00016 0.00022 -0.00005 -0.00039 0.00044 0.00000 0.00000 0.00005 0.00005 -0.00004 -0.00004 0.00001 0.00001 0.00022 0.00027 0.00036 0.00040 -0.00095 -0.00091 -0.00023 -0.00027 -0.00036 -0.00040 0.00095 0.00090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00034 -0.00028 0.00029 0.00024 -0.00034 0.00028 -0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00057 -0.00057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.66090 1.86960 2.89311 2.88604 2.88604 2.10462 2.67258 2.68557 2.59432 2.06460 2.59432 2.06460 2.67320 2.07283 2.65800 2.07132 2.79912 2.06639 2.06639 2.67119 2.07491 2.67504 2.06761 1.93314 2.01089 2.01088 1.88060 1.78942 1.88245 1.88245 2.11648 2.10128 2.06542 1.91217 2.14616 2.22484 1.91217 2.14616 2.22484 2.11524 2.08804 2.07991 2.11569 2.07908 2.08842 1.90526 2.20384 2.17408 1.90526 2.20384 2.17408 2.08432 2.09575 2.10311 2.08673 2.12234 2.07411 2.14708 2.03714 2.09897 0.00000 -3.14159 -2.10205 1.03955 2.10202 -1.03956 -0.00001 -3.14159 -2.22601 0.92144 -0.02789 3.11956 1.95615 -1.17959 2.22602 -0.92143 0.02789 -3.11956 -1.95615 1.17959 -3.14158 0.00001 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14159 0.01848 -3.12283 -3.12931 0.01257 -0.01847 3.12284 3.12931 -0.01257 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14132 3.14131 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000051 0.002532 0.000358 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.021579e-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 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 22 3 4 5 13 6 7 8 14 9 15 10 16 11 17 9 18 19 12 20 12 21 1.4084 0.9895 1.5312 1.527 1.527 1.1137 1.4142 1.4212 1.3729 1.0926 1.3729 1.0926 1.4144 1.0969 1.4064 1.0961 1.4811 1.0936 1.0936 1.4135 1.0982 1.4156 1.0942 -DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 3 3 3 4 4 5 2 2 6 2 2 8 2 2 9 3 3 10 3 3 11 4 4 9 5 5 8 6 6 12 7 7 12 1 1 10 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 4 5 13 5 13 13 6 7 7 8 14 14 9 15 15 10 16 16 11 17 17 9 18 18 8 19 19 12 20 20 12 21 21 10 11 11 110.7237 115.2106 115.2099 107.672 102.5277 107.9058 107.9058 121.2629 120.4021 118.335 109.5635 122.9651 127.4705 109.5635 122.965 127.4705 121.1953 119.647 119.1577 121.2126 119.1355 119.6519 109.1584 126.2785 124.5631 109.1584 126.2785 124.5631 119.4378 120.0594 120.5028 119.5826 121.5919 118.8255 123.0212 116.742 120.2368 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 22 22 4 4 5 5 13 13 3 3 5 5 13 13 3 3 4 4 13 13 2 2 7 7 2 2 6 6 2 2 14 14 2 2 15 15 3 3 16 16 3 3 17 17 4 4 18 18 6 6 20 20 7 7 21 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 12 12 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 10 11 6 7 6 7 6 7 8 14 8 14 8 14 9 15 9 15 9 15 10 16 10 16 11 17 11 17 9 18 9 18 8 19 8 19 12 20 12 20 12 21 12 21 5 19 5 19 1 11 1 11 1 10 1 0.0 -179.9999 -120.4416 59.559 120.4395 -59.5599 -0.0009 -180.0003 -127.5539 52.7793 -1.6187 178.7145 112.1333 -67.5335 127.5543 -52.7786 1.6186 -178.7143 -112.1333 67.5338 -179.9991 0.0009 0.0003 -179.9997 179.9991 -0.001 -0.0003 179.9996 1.0722 -178.9446 -179.28 0.7032 -1.0721 178.9449 179.2798 -0.7032 0.0 180.0 -180.0 0.0 0.0001 -179.9999 -179.9998 0.0001 -0.0001 -180.0167 180.0164 -0.0002 179.9999 -0.0002 -0.0001 179.9998 180.0 0.0001 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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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|-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 0 148.1171 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13226 0.85948 0.94614 0.88932 0.99425 1.16296 1.31643 0.21947 0.37807 0.52961 1.17427 0.81402 0.72751 0.65913 0.88895 0.91357 0.85886 0.06780 0.25566 0.03849 1.17433 0.81402 0.75305 0.37018 0.89381 0.92126 0.79526 -0.17314 -0.35867 0.21987 1.17444 0.81409 0.75678 0.50999 0.86064 0.80717 0.92318 0.10016 0.14829 0.18198 1.17444 0.81409 0.75678 0.50998 0.86066 0.80715 0.92319 0.10017 0.14824 0.18201 1.17437 0.81403 0.75174 0.54475 0.92211 0.93795 0.76782 0.10342 0.19165 0.25215 1.17436 0.81399 0.75305 0.54043 0.93906 0.93416 0.75385 0.10265 0.10955 0.23047 1.17445 0.81417 0.76223 0.48957 0.88289 0.82865 0.89769 0.15436 0.19838 0.05381 1.17445 0.81417 0.76223 0.48957 0.88288 0.82866 0.89768 0.15433 0.19843 0.05378 1.17428 0.81414 0.74327 0.52076 0.93395 0.90746 0.81744 0.15591 0.05990 0.27956 1.17431 0.81410 0.74951 0.53619 0.92220 0.93423 0.78993 0.03769 0.15876 0.25010 1.17444 0.81403 0.77880 0.29597 0.77787 0.95743 0.81120 -0.02802 -0.06991 0.19536 0.50121 0.25944 0.52191 0.21144 0.52191 0.21145 0.51984 0.24551 0.51589 0.22822 0.52234 0.22863 0.52234 0.22863 0.51909 0.25460 0.51392 0.23128 0.48565 0.16229 0.4302 -1.6439 0.0005 1.6992 -62.1610 -65.8896 -70.8579 -10.1796 0.0024 -0.0008 4.1418 0.4133 -4.5550 -10.1796 0.0024 -0.0008 46.4921 -2.5269 -0.0093 2.3608 -19.1866 -0.0031 -9.4723 0.7783 -0.0026 -0.0025 -2146.8203 -373.3667 -232.0725 -222.9680 0.1573 16.8852 0.0049 0.1176 0.0414 -476.6664 -453.6268 -119.6612 0.0295 0.0339 0.5626 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:8,9,4,5,6,7,10,11,2,3,12,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:22OCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s2;s4;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.779429 0.000000 4.248632 1.531205 0.000000 6.564303 1.526972 2.582256 0.000000 6.564271 1.526973 2.582248 2.382186 0.000000 3.754070 2.567543 1.414236 3.682771 3.682749 0.000000 3.698832 2.562572 1.421161 3.179600 3.179596 2.434670 0.000000 7.528224 2.370713 3.569443 1.372856 2.326581 4.817263 3.901729 0.000000 7.528206 2.370714 3.569440 2.326582 1.372855 4.817253 3.901726 1.481097 0.000000 2.480144 3.872528 2.464297 4.878994 4.878965 1.414408 2.821656 6.001381 6.001366 0.000000 2.404455 3.862975 2.463545 4.501899 4.501882 2.821506 1.406368 5.282131 5.282121 2.452956 0.000000 1.408352 4.372875 2.841707 5.206488 5.206460 2.442076 2.438709 6.188847 6.188832 1.413502 1.415559 0.000000 6.228292 1.113672 2.149460 2.148856 2.148857 2.607411 3.453979 3.042040 3.042042 4.020284 4.612896 4.834377 0.000000 6.578951 2.311094 2.986081 1.092633 3.436632 3.856596 3.547186 2.214424 3.391817 4.940962 4.695793 5.287331 2.700323 0.000000 6.578887 2.311095 2.986066 3.436632 1.092633 3.856556 3.547176 3.391816 2.214423 4.940906 4.695758 5.287276 2.700326 4.456659 0.000000 4.645460 2.774362 2.176718 3.913535 3.913516 1.096945 3.432596 5.075638 5.075629 2.171565 3.918425 3.432187 2.347015 4.054208 4.054172 0.000000 4.572080 2.753784 2.176701 3.013448 3.013464 3.427238 1.096111 3.381814 3.381822 3.917767 2.169013 3.431802 3.817838 3.503971 3.503992 4.338163 0.000000 8.366176 3.433842 4.565623 2.203964 3.367730 5.812889 4.760315 1.093607 2.286356 6.955836 6.089968 7.068343 4.044934 2.684721 4.397551 6.074868 4.118057 0.000000 8.366144 3.433843 4.565616 3.367731 2.203964 5.812872 4.760309 2.286356 1.093607 6.955811 6.089950 7.068317 4.044936 4.397552 2.684721 6.074854 4.118067 2.721934 0.000000 2.748434 4.748907 3.455490 5.779873 5.779841 2.182345 3.919828 6.955421 6.955404 1.098184 3.450779 2.186278 4.698430 5.769839 5.769775 2.498946 5.015938 7.915878 7.915849 0.000000 2.594162 4.749465 3.462507 5.226313 5.226299 3.915574 2.188065 5.850447 5.850438 3.435192 1.094250 2.166760 5.593514 5.409750 5.409719 5.012434 2.521970 6.550853 6.550836 4.342806 0.000000 0.989490 6.236520 4.721511 7.097563 7.097527 3.944147 4.421003 8.146714 8.146694 2.542083 3.245407 1.987157 6.530495 7.066647 7.066577 4.663820 5.378176 9.020042 9.020008 2.388017 3.566255 0.000000 2.8518625 0.4812392 0.4571637 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4278 NPrTT= 22018 LenC2= 4041 LenP2D= 14356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.47D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -499.474076828336 -499.544122509235 -0.070045680899 -499.662376798001 -0.118254288766 -499.665969462774 -0.003592664773 -499.674101570315 -0.008132107541 -499.674627786784 -0.000526216468 -499.674649056958 -0.000021270174 -499.674655523957 -0.000006466999 -499.674632316414 0.000023207542 -499.674632286181 0.000000030233 -499.674632501565 -0.000000215384 -499.674632554346 -0.000000052782 -499.674632566719 -0.000000012373 -499.674632567155 -0.000000000435 -499.674632567219 -0.000000000064 -499.674632567215 0.000000000004 -499.674632567 16 4.976691696579e+02 -2.413908160274e+03 7.912190447300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69252738e-01 -6.46748124e-01 1.95492176e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.025409017 0.006712134 -0.000004733 -0.014700313 0.000900367 0.000000292 -0.001510102 -0.007261196 0.000001795 0.010723512 -0.013090934 0.004644574 0.010722721 -0.013090225 -0.004638574 -0.001482301 -0.005583488 0.000002088 -0.006520400 0.005212917 -0.000000941 -0.009328534 0.006568122 0.010737960 -0.009333934 0.006557700 -0.010739171 -0.000257814 0.001689929 -0.000000408 -0.000731637 0.000193262 0.000000517 -0.000651507 0.002256153 -0.000000190 0.002916695 0.004927030 -0.000001570 0.002141067 -0.001303533 -0.014452456 0.002144706 -0.001295275 0.014452188 -0.002588449 -0.003826943 0.000000962 -0.002227271 0.001543481 -0.000000701 -0.007485255 0.006018560 -0.009571561 -0.007482738 0.006023894 0.009569949 0.006885497 -0.005655696 0.000001065 0.002558104 0.003223882 -0.000001293 0.000798937 -0.000720141 0.000000207 0.025409017 0.006895714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.680542038938 -499.680607843039 -0.000065804101 -499.680606682327 0.000001160713 -499.680608444357 -0.000001762031 -499.680608485262 -0.000000040905 -499.680608493674 -0.000000008412 -499.680608494739 -0.000000001065 -499.680608494820 -0.000000000081 -499.680608494841 -0.000000000020 -499.680608495 9 4.971005173753e+02 -2.395017285704e+03 7.820861330422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.792023 -9.967254 -9.915436 -9.914188 -9.909878 -9.908982 -9.904192 -9.902483 -9.901522 -9.901373 -9.898735 -9.898733 -0.968779 -0.789878 -0.767888 -0.688992 -0.678797 -0.634721 -0.623925 -0.564916 -0.541213 -0.493809 -0.491331 -0.477325 -0.461526 -0.424080 -0.416685 -0.394428 -0.377594 -0.357092 -0.350346 -0.346042 -0.332734 -0.328644 -0.324695 -0.302234 -0.295040 -0.281527 -0.266581 -0.228690 -0.201309 -0.183590 -0.055955 -0.039773 -0.026154 0.032190 0.035971 0.090051 0.099059 0.117065 0.121788 0.129678 0.131733 0.141670 0.147784 0.148823 0.153791 0.171025 0.177689 0.190463 0.196233 0.215996 0.250533 0.258170 0.263106 0.266584 0.282853 0.309103 0.309695 0.319236 0.327262 0.328002 0.335989 0.344583 0.344594 0.360439 0.365301 0.371784 0.373171 0.393143 0.393761 0.397993 0.415780 0.419360 0.420619 0.435326 0.440020 0.462204 0.467111 0.479945 0.497564 0.515077 0.526322 0.528617 0.592065 0.614384 0.621376 0.641229 0.643061 0.655614 0.681631 0.704145 0.704911 0.723645 0.751816 0.822165 0.833643 0.844243 0.871683 0.910253 0.919723 0.929279 0.960856 0.983046 1.004989 1.040527 1.057333 1.093158 1.124005 1.170534 1.174615 1.186418 1.266259 1.346965 1.365737 1.378706 1.468798 1.719002 22.269920 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1.816273 2.626446 2.218168 3.235707 2.459769 2.587239 2.430101 2.193748 2.179439 2.731853 2.711987 3.024629 2.797049 2.981647 2.811969 2.812108 3.020357 2.915720 3.033224 2.823835 2.979310 2.764207 2.535050 2.640116 2.665576 2.652492 2.715683 2.754975 2.873546 2.912075 5.062790 57.409999 57.402341 57.395487 57.410424 57.408651 57.410184 57.404824 57.380831 57.387447 57.392889 57.383284 105.845658 4.971005173753D+02 PT564.600S Thu Nov 9 16:51:19 2017 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 O C C C C C C C C C C C H H H H H H H H H H -0.427997 -0.398256 0.590022 -0.276710 -0.276703 -0.459978 -0.351569 -0.256193 -0.256191 -0.406663 -0.367014 0.292837 0.239349 0.266651 0.266649 0.234656 0.255888 0.249028 0.249028 0.226310 0.254796 0.352060 0.00000 -9.90898 -9.90419 -9.90248 -9.90152 -9.90137 -9.89873 -9.89873 -0.96878 -0.78988 -0.76789 -0.68899 -0.67880 -0.63472 -0.62393 -0.56492 -0.54121 -0.49381 -0.49133 -0.47733 -0.46153 -0.42408 -0.41668 -0.39443 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13231 0.85944 0.94874 0.89944 0.98508 1.14904 1.31854 0.23693 0.36974 0.53467 1.17428 0.81403 0.72758 0.66097 0.87860 0.91626 0.86014 0.05930 0.23453 0.04267 1.17438 0.81405 0.75243 0.39642 0.88202 0.91466 0.78802 -0.16724 -0.34530 0.22008 1.17447 0.81413 0.75589 0.52162 0.86069 0.79530 0.91491 0.09140 0.16249 0.18089 1.17447 0.81413 0.75589 0.52162 0.86070 0.79527 0.91492 0.09141 0.16245 0.18092 1.17440 0.81406 0.75137 0.55814 0.91314 0.93291 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0.352009 0.00000 1.12208006e-01 -6.77514254e-01 1.94760370e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2852 -1.7221 0.0005 1.7455 -62.9029 -66.2152 -70.9408 -10.4555 0.0024 -0.0004 3.7833 0.4711 -4.2545 -10.4555 0.0024 -0.0004 40.0717 -3.1227 -0.0090 4.3830 -22.0415 -0.0033 -11.5939 0.7790 -0.0029 -0.0033 -2292.0048 -368.3506 -234.0284 -245.2353 0.1695 17.0263 0.0001 0.1243 0.0384 -502.0803 -474.6770 -120.3029 0.0321 0.0348 -0.9125 0 -499.6806085 9.958E-9 1.106E-4 2.8128196,0.3502703,-3.1630899,-7.773421,0.0017862,-0.000327 C01 [X(C11H10O1)] 0.112208 -0.6775143 0.0001948 @ -0.000170738 -0.000169805 0.000000049 0.000508145 0.000045466 0.000000066 -0.000165180 0.000040588 0.000000004 -0.000081608 -0.000066139 -0.000199828 -0.000081619 -0.000066084 0.000199678 -0.000102039 -0.000056879 -0.000000080 -0.000129827 -0.000069825 0.000000035 -0.000044830 0.000062376 -0.000069788 -0.000044740 0.000062565 0.000069763 0.000257313 -0.000138970 0.000000001 0.000249995 0.000236242 -0.000000076 0.000075339 0.000031971 0.000000013 -0.000174170 -0.000006937 0.000000053 -0.000018360 0.000003430 0.000047446 -0.000018397 0.000003361 -0.000047445 -0.000012258 0.000034661 0.000000023 -0.000016694 -0.000018684 0.000000059 0.000047480 -0.000060348 0.000021155 0.000047452 -0.000060383 -0.000021157 -0.000049822 0.000109106 -0.000000011 -0.000034315 -0.000055789 0.000000041 -0.000041126 0.000140077 -0.000000001 148.1171 AuxInfo=1/0/N:8,9,4,5,6,7,10,11,2,3,12,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:22OCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s2;s4;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000208773 EM64L-G09RevD.01 9-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:8,9,4,5,6,7,10,11,2,3,12,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:22OCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s2;s4;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12946.inp" -scrdir="/scratch/" chk=000208773-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 000208773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000515 0.000111 0.003505 0.001056 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.042073e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 616.1500045044 140 328 140 42 42 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 22 22 22 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 0 148.1171 AuxInfo=1/0/N:8,9,4,5,6,7,10,11,2,3,12,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:22OCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s2;s4;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.779430 0.000000 4.248632 1.531205 0.000000 6.564303 1.526972 2.582255 0.000000 6.564271 1.526973 2.582248 2.382186 0.000000 3.754070 2.567543 1.414236 3.682771 3.682749 0.000000 3.698832 2.562572 1.421160 3.179599 3.179596 2.434670 0.000000 7.528224 2.370713 3.569443 1.372856 2.326582 4.817263 3.901729 0.000000 7.528206 2.370714 3.569440 2.326582 1.372856 4.817253 3.901727 1.481098 0.000000 2.480144 3.872528 2.464297 4.878994 4.878964 1.414408 2.821656 6.001381 6.001366 0.000000 2.404455 3.862976 2.463546 4.501899 4.501882 2.821506 1.406369 5.282132 5.282122 2.452957 0.000000 1.408352 4.372875 2.841707 5.206488 5.206459 2.442075 2.438709 6.188847 6.188832 1.413503 1.415559 0.000000 6.228293 1.113671 2.149461 2.148856 2.148857 2.607412 3.453979 3.042040 3.042042 4.020284 4.612897 4.834378 0.000000 6.578951 2.311094 2.986081 1.092633 3.436632 3.856596 3.547186 2.214423 3.391817 4.940963 4.695794 5.287331 2.700323 0.000000 6.578887 2.311094 2.986066 3.436631 1.092632 3.856555 3.547176 3.391816 2.214423 4.940905 4.695759 5.287275 2.700325 4.456658 0.000000 4.645460 2.774362 2.176719 3.913535 3.913515 1.096945 3.432595 5.075638 5.075629 2.171564 3.918426 3.432187 2.347016 4.054209 4.054172 0.000000 4.572080 2.753784 2.176700 3.013448 3.013463 3.427238 1.096112 3.381814 3.381822 3.917767 2.169014 3.431802 3.817838 3.503971 3.503992 4.338163 0.000000 8.366176 3.433842 4.565622 2.203964 3.367731 5.812889 4.760315 1.093607 2.286357 6.955836 6.089969 7.068343 4.044933 2.684720 4.397551 6.074868 4.118057 0.000000 8.366144 3.433843 4.565616 3.367731 2.203964 5.812873 4.760309 2.286357 1.093606 6.955811 6.089951 7.068317 4.044936 4.397551 2.684721 6.074854 4.118066 2.721934 0.000000 2.748435 4.748908 3.455490 5.779874 5.779841 2.182345 3.919829 6.955422 6.955405 1.098184 3.450780 2.186279 4.698431 5.769839 5.769775 2.498946 5.015939 7.915878 7.915850 0.000000 2.594162 4.749465 3.462506 5.226313 5.226298 3.915573 2.188064 5.850447 5.850438 3.435193 1.094249 2.166759 5.593515 5.409750 5.409719 5.012434 2.521970 6.550853 6.550836 4.342806 0.000000 0.989489 6.236520 4.721511 7.097562 7.097527 3.944146 4.421002 8.146713 8.146694 2.542083 3.245406 1.987157 6.530495 7.066647 7.066576 4.663820 5.378176 9.020042 9.020007 2.388017 3.566254 0.000000 C11H10O 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 0 148.1171 AuxInfo=1/0/N:8,9,4,5,6,7,10,11,2,3,12,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3/rA:22OCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s5s8;s6;s7;s1s10s11;s2;s4;s5;s6;s7;s8;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.8518620 0.4812392 0.4571636 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= 4278 NPrTT= 22018 LenC2= 4041 LenP2D= 14356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.47D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -499.493388253232 -499.556657183302 -0.063268930070 -499.668453276705 -0.111796093404 -499.672490960830 -0.004037684125 -499.680033886441 -0.007542925611 -499.680602854630 -0.000568968189 -499.680630311156 -0.000027456526 -499.680636992053 -0.000006680897 -499.680616702873 0.000020289180 -499.680616668702 0.000000034171 -499.680616869357 -0.000000200655 -499.680616909172 -0.000000039814 -499.680616920985 -0.000000011813 -499.680616921546 -0.000000000561 -499.680616921606 -0.000000000061 -499.680616921615 -0.000000000008 -499.680616922 16 4.971004710110e+02 -2.395017159521e+03 7.820860670839e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121511. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 5.97D-15 1.45D-09 XBig12= 3.15D+02 9.52D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.97D-15 1.45D-09 XBig12= 7.07D+01 1.78D+00. 66 vectors produced by pass 2 Test12= 5.97D-15 1.45D-09 XBig12= 3.15D-01 6.85D-02. 66 vectors produced by pass 3 Test12= 5.97D-15 1.45D-09 XBig12= 9.53D-05 1.20D-03. 46 vectors produced by pass 4 Test12= 5.97D-15 1.45D-09 XBig12= 2.09D-08 1.90D-05. 7 vectors produced by pass 5 Test12= 5.97D-15 1.45D-09 XBig12= 2.17D-12 2.92D-07. 3 vectors produced by pass 6 Test12= 5.97D-15 1.45D-09 XBig12= 7.18D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.304 -14.205 102.719 0.000 0.000 78.152 296.574 -34.319 217.344 -0.001 0.000 139.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT708.600S Thu Nov 9 17:00:43 2017 -18.79202 -9.96726 -9.91544 -9.91419 -9.90988 -9.90898 -9.90419 -9.90248 -9.90152 -9.90137 -9.89873 -9.89873 -0.96878 -0.78988 -0.76789 -0.68899 -0.67880 -0.63472 -0.62393 -0.56492 -0.54121 -0.49381 -0.49133 -0.47733 -0.46153 -0.42408 -0.41669 -0.39443 -0.37759 -0.35709 -0.35035 -0.34604 -0.33273 -0.32864 -0.32470 -0.30223 -0.29504 -0.28153 -0.26658 -0.22869 -0.20131 -0.18359 -0.05596 -0.03977 -0.02615 0.03219 0.03597 0.09005 0.09906 0.11707 0.12179 0.12968 0.13173 0.14167 0.14778 0.14883 0.15379 0.17102 0.17769 0.19046 0.19623 0.21599 0.25053 0.25817 0.26310 0.26658 0.28285 0.30910 0.30969 0.31923 0.32726 0.32800 0.33599 0.34458 0.34459 0.36044 0.36530 0.37178 0.37316 0.39314 0.39376 0.39800 0.41577 0.41936 0.42061 0.43532 0.44001 0.46220 0.46711 0.47994 0.49756 0.51508 0.52632 0.52861 0.59207 0.61438 0.62138 0.64123 0.64306 0.65562 0.68163 0.70415 0.70491 0.72365 0.75182 0.82217 0.83364 0.84424 0.87168 0.91025 0.91972 0.92928 0.96086 0.98305 1.00499 1.04053 1.05733 1.09316 1.12400 1.17053 1.17462 1.18641 1.26626 1.34696 1.36574 1.37871 1.46880 1.71900 22.26992 22.40441 22.48583 22.52120 22.57527 22.61753 22.65440 22.68413 22.71433 22.71704 22.77814 41.51864 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 O C C C C C C C C C C C H H H H H H H H H H -0.433928 -0.368352 0.570448 -0.271785 -0.271784 -0.451016 -0.362906 -0.244180 -0.244180 -0.374239 -0.343126 0.272225 0.235422 0.254614 0.254614 0.229292 0.250318 0.239889 0.239889 0.217974 0.248803 0.352010 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.081919 -0.132930 0.570448 -0.017172 -0.017170 -0.221725 -0.112588 -0.004291 -0.004291 -0.156265 -0.094322 0.272225 0.00000 -1.18193359e-01 6.76475942e-01 5.82604286e-06 1.66304473e+02 -1.42051426e+01 1.02719138e+02 -3.52746089e-04 2.63155432e-05 7.81519236e+01 -10.5251 -0.0006 -0.0005 0.0004 8.3924 8.6035 28.0776 86.3082 87.0659 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 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 27.5515 86.3081 87.0364 200.5947 263.1178 327.6975 352.9379 379.7136 397.9234 412.7043 512.9134 563.4818 564.3866 631.3589 691.0767 721.6009 739.7964 793.9970 796.0940 805.5368 824.0819 837.3522 848.9966 927.5850 932.3781 939.6717 942.4345 964.1778 1005.1495 1010.8870 1020.2296 1084.9961 1096.0025 1096.9064 1142.1047 1178.6056 1182.6953 1183.4159 1232.8078 1247.9469 1274.9480 1320.1480 1361.2426 1390.6805 1426.2087 1502.4129 1509.2860 1580.3865 1597.5900 1624.6674 2950.4800 3107.3554 3132.3601 3135.7648 3155.5593 3167.0500 3168.3292 3188.2119 3201.7754 3580.4211 3.6198 4.5598 4.5292 4.3989 4.9054 5.3616 1.1033 4.7881 3.8086 2.9695 2.5091 2.6192 4.8788 6.5377 1.5510 2.1064 1.7365 4.9854 4.8776 1.4127 3.5513 1.5096 3.2509 1.3685 2.2116 1.2940 1.3580 1.3602 2.8701 2.4877 1.6989 1.1059 1.1610 1.4439 1.3803 1.1332 1.9312 1.2512 2.5105 3.5520 1.4944 1.3033 2.0118 6.2599 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