Gaussian 09 GINC-KIMIK2105 CBGUSER 000123079 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:12,14,8,11,6,7,9,10,4,13,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s6;s7;s5;s8;s2s9s10;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15490.inp" -scrdir="/scratch/" chk=000123079.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 5 23 13 24 4 5 8 6 7 11 9 15 10 16 12 17 13 18 13 19 14 20 14 21 22 1.3634 0.9726 1.3609 0.9726 1.4469 1.3961 1.396 1.3948 1.3949 1.3949 1.3949 1.0875 1.3949 1.0875 1.395 1.0876 1.3948 1.0867 1.3948 1.0865 1.3949 1.0868 1.3947 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 4 4 5 3 3 6 1 1 3 4 4 9 4 4 10 3 3 12 6 6 13 7 7 13 5 5 14 8 8 14 2 2 9 11 11 12 1 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 13 13 13 14 14 14 23 24 5 8 8 6 7 7 3 11 11 9 15 15 10 16 16 12 17 17 13 18 18 13 19 19 14 20 20 14 21 21 9 10 10 12 22 22 109.1508 108.9013 120.9314 119.2252 119.8434 120.0133 119.9847 120.0021 121.1557 118.7709 120.0733 119.9971 120.9353 119.0676 119.9967 120.9465 119.0568 120.0749 120.9688 118.9563 120.0029 119.2809 120.7162 120.001 119.668 120.331 120.005 120.8316 119.1634 120.0044 120.0027 119.9929 120.0115 119.9882 120.0002 119.9989 120.0099 119.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 1 1 3 3 4 4 15 15 4 4 16 16 3 3 17 17 6 6 18 18 7 7 19 19 5 5 20 20 8 8 21 21 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 12 12 12 12 5 5 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 11 9 10 6 7 6 7 1 11 1 11 12 17 12 17 9 15 9 15 10 16 10 16 14 20 14 20 13 18 13 18 13 19 13 19 14 21 14 21 2 10 2 10 2 9 2 9 12 22 12 22 11 22 11 22 -179.9797 -0.0474 0.0329 179.9749 -89.9793 90.0549 90.0021 -89.9637 -0.0731 179.9955 179.9456 0.0142 179.9994 0.0124 -0.019 179.9941 -179.9467 0.0407 0.0191 -179.9935 179.9562 -0.0405 -0.0096 179.9937 -179.9378 0.0486 -0.0048 179.9817 -0.0191 179.9814 179.9933 -0.0062 0.0001 -179.9882 179.9969 0.0085 0.0142 -179.9966 -179.9985 -0.0094 179.9516 0.0096 -0.0489 -179.9909 -179.9422 -0.0001 0.0461 179.9881 0.0 179.9926 -179.9866 0.0059 -0.0047 -179.9973 -179.9939 0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5061 LenP2D= 17668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 6.69D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01455 0.01926 0.01939 0.02141 0.02146 0.02148 0.02152 0.02154 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02167 0.02173 0.02204 0.13681 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16315 0.17356 0.20797 0.22091 0.22146 0.22678 0.23186 0.24447 0.24976 0.24998 0.25013 0.25176 0.35077 0.35101 0.35118 0.35190 0.35226 0.35260 0.35268 0.35367 0.38726 0.40771 0.42210 0.42340 0.42567 0.43322 0.46347 0.46436 0.46472 0.46487 0.46566 0.47060 0.47769 0.51762 0.52671 0.52988 0.53814 RFO step: Lambda=-2.19819471D-06. 1 2 3 0.00195789 0.00000168 0.00000000 0.00000133 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 2.65819 1.87068 2.65982 1.86981 2.83616 2.68877 2.67706 2.67799 2.68247 2.67635 2.66779 2.07033 2.66326 2.07060 2.67243 2.07117 2.67493 2.07561 2.67054 2.06741 2.66754 2.07595 2.67013 2.06894 2.07047 1.93046 1.93270 2.11781 2.11140 2.05398 2.10842 2.10922 2.06544 2.03946 2.12879 2.11493 2.11345 2.08416 2.08557 2.11668 2.08309 2.08341 2.12576 2.06201 2.09541 2.08632 2.09568 2.10118 2.08502 2.12008 2.07809 2.09218 2.09384 2.09717 2.08518 2.09669 2.10132 2.14382 2.03992 2.09945 2.09434 2.08745 2.10139 -3.13677 0.00500 0.00689 -3.13510 -1.57499 1.58251 1.56860 -1.55709 0.00235 -3.13941 -3.14117 0.00025 3.13971 -0.00092 0.00004 -3.14058 -3.12247 0.02170 0.00361 -3.13541 3.12226 -0.02166 -0.00381 3.13546 3.14112 -0.00059 -0.00029 3.14118 -0.00219 3.14097 3.13683 -0.00320 0.00257 -3.14112 -3.13669 0.00280 -0.00028 -3.14126 3.14032 -0.00066 -3.14114 0.00086 -0.00111 3.14089 3.14093 -0.00105 0.00138 -3.14060 0.00004 3.14146 -3.14143 -0.00001 0.00024 -3.14117 3.14122 -0.00019 0.00038 -0.00018 0.00044 -0.00018 -0.00032 -0.00018 0.00003 -0.00025 0.00023 0.00003 0.00033 -0.00007 0.00000 -0.00012 0.00023 -0.00010 -0.00015 -0.00010 -0.00008 0.00000 0.00017 -0.00007 -0.00025 0.00000 -0.00004 -0.00008 -0.00010 0.00004 -0.00001 -0.00004 -0.00002 -0.00006 0.00008 0.00007 -0.00014 0.00007 -0.00009 0.00003 0.00005 -0.00005 -0.00001 0.00006 -0.00003 0.00013 -0.00009 -0.00002 -0.00006 0.00008 -0.00003 0.00013 -0.00009 0.00002 0.00014 -0.00016 0.00008 0.00000 -0.00008 -0.00008 -0.00003 0.00011 -0.00009 0.00008 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00024 0.00094 0.00024 -0.00031 0.00013 -0.00010 -0.00019 -0.00002 -0.00049 0.00001 0.00000 -0.00021 0.00000 -0.00010 0.00003 -0.00045 -0.00013 0.00010 -0.00011 0.00005 -0.00012 -0.00025 -0.00007 0.00000 -0.00038 -0.00020 0.00006 0.00017 -0.00023 -0.00011 -0.00011 0.00022 -0.00039 0.00005 0.00034 0.00009 -0.00027 0.00018 -0.00022 -0.00023 0.00045 -0.00001 -0.00028 0.00029 -0.00041 0.00029 0.00011 -0.00016 0.00063 -0.00047 -0.00026 -0.00006 0.00032 0.00004 -0.00003 0.00000 0.00004 -0.00052 0.00048 0.00012 -0.00013 0.00001 0.00024 0.00025 0.00031 0.00025 0.00003 0.00044 0.00012 0.00052 0.00011 0.00010 0.00003 0.00001 -0.00009 -0.00009 -0.00001 -0.00001 0.00038 0.00050 -0.00002 0.00011 -0.00036 -0.00051 0.00003 -0.00012 -0.00002 -0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00008 -0.00014 -0.00007 -0.00001 0.00008 0.00014 0.00000 -0.00001 -0.00001 -0.00002 -0.00015 -0.00008 -0.00009 -0.00002 0.00016 0.00010 0.00010 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00043 -0.00044 0.00047 -0.00047 -0.00063 -0.00041 0.00014 -0.00039 0.00061 0.00029 0.00073 -0.00017 0.00004 -0.00031 0.00057 -0.00028 -0.00011 -0.00019 -0.00022 0.00009 0.00039 -0.00012 -0.00035 0.00005 -0.00010 -0.00053 -0.00093 0.00019 -0.00006 -0.00012 -0.00004 -0.00026 0.00030 0.00033 -0.00052 0.00019 -0.00039 0.00025 0.00014 -0.00009 -0.00004 0.00013 -0.00014 0.00085 -0.00072 0.00002 -0.00052 0.00050 -0.00018 0.00057 -0.00039 0.00013 0.00097 -0.00110 0.00038 0.00005 -0.00043 -0.00025 -0.00008 0.00033 -0.00045 0.00044 0.00001 0.00088 0.00102 0.00114 0.00124 0.00279 0.00228 0.00293 0.00242 0.00018 0.00004 0.00004 -0.00010 -0.00007 -0.00018 0.00007 -0.00004 -0.00033 -0.00036 0.00016 0.00013 0.00035 0.00040 -0.00015 -0.00009 -0.00005 -0.00008 0.00010 0.00007 0.00000 0.00003 0.00003 0.00007 -0.00003 -0.00005 -0.00008 -0.00011 -0.00004 -0.00006 0.00007 0.00005 -0.00007 -0.00017 -0.00011 -0.00021 0.00009 0.00019 0.00011 0.00021 -0.00007 -0.00006 -0.00004 -0.00003 0.00005 0.00003 0.00006 0.00005 0.00128 -0.00020 0.00140 -0.00024 -0.00093 -0.00027 0.00003 -0.00058 0.00059 -0.00020 0.00074 -0.00017 -0.00017 -0.00031 0.00046 -0.00025 -0.00057 -0.00033 -0.00011 -0.00002 0.00044 -0.00024 -0.00060 -0.00002 -0.00010 -0.00091 -0.00112 0.00025 0.00010 -0.00035 -0.00015 -0.00037 0.00052 -0.00006 -0.00047 0.00053 -0.00030 -0.00002 0.00031 -0.00031 -0.00027 0.00058 -0.00014 0.00057 -0.00043 -0.00038 -0.00023 0.00061 -0.00034 0.00119 -0.00085 -0.00013 0.00090 -0.00078 0.00042 0.00002 -0.00043 -0.00021 -0.00060 0.00081 -0.00033 0.00031 0.00002 0.00113 0.00128 0.00145 0.00149 0.00282 0.00272 0.00305 0.00295 0.00029 0.00014 0.00007 -0.00008 -0.00016 -0.00027 0.00006 -0.00005 0.00005 0.00014 0.00014 0.00023 -0.00002 -0.00011 -0.00012 -0.00021 -0.00007 -0.00010 0.00009 0.00005 0.00004 0.00001 -0.00005 -0.00008 -0.00010 -0.00006 -0.00001 0.00003 -0.00005 -0.00007 0.00006 0.00004 -0.00022 -0.00026 -0.00019 -0.00023 0.00025 0.00028 0.00021 0.00025 -0.00008 -0.00005 -0.00004 -0.00001 0.00006 0.00003 0.00008 0.00006 2.65946 1.87047 2.66122 1.86957 2.83522 2.68850 2.67709 2.67741 2.68306 2.67615 2.66853 2.07016 2.66309 2.07028 2.67289 2.07092 2.67436 2.07529 2.67043 2.06739 2.66798 2.07571 2.66953 2.06892 2.07037 1.92955 1.93158 2.11805 2.11150 2.05363 2.10827 2.10886 2.06596 2.03940 2.12832 2.11546 2.11315 2.08414 2.08589 2.11638 2.08282 2.08399 2.12562 2.06259 2.09498 2.08593 2.09545 2.10180 2.08468 2.12127 2.07724 2.09205 2.09474 2.09639 2.08559 2.09671 2.10089 2.14360 2.03932 2.10026 2.09401 2.08776 2.10141 -3.13564 0.00628 0.00834 -3.13362 -1.57217 1.58523 1.57165 -1.55414 0.00264 -3.13927 -3.14110 0.00017 3.13954 -0.00119 0.00010 -3.14063 -3.12242 0.02184 0.00375 -3.13518 3.12224 -0.02177 -0.00392 3.13525 3.14106 -0.00070 -0.00020 3.14123 -0.00215 3.14098 3.13678 -0.00328 0.00247 -3.14119 -3.13670 0.00283 -0.00033 -3.14134 3.14039 -0.00062 -3.14136 0.00061 -0.00131 3.14066 3.14118 -0.00077 0.00160 -3.14035 -0.00004 3.14140 -3.14147 -0.00003 0.00029 -3.14114 3.14130 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000102 0.006913 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.290218e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 5 23 13 24 4 5 8 6 7 11 9 15 10 16 12 17 13 18 13 19 14 20 14 21 22 1.4067 0.9899 1.4075 0.9895 1.5008 1.4228 1.4166 1.4171 1.4195 1.4163 1.4117 1.0956 1.4093 1.0957 1.4142 1.096 1.4155 1.0984 1.4132 1.094 1.4116 1.0985 1.413 1.0948 1.0956 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 5 13 4 4 5 3 3 6 1 1 3 4 4 9 4 4 10 3 3 12 6 6 13 7 7 13 5 5 14 8 8 14 2 2 9 11 11 12 1 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 13 13 13 14 14 14 23 24 5 8 8 6 7 7 3 11 11 9 15 15 10 16 16 12 17 17 13 18 18 13 19 19 14 20 20 14 21 21 9 10 10 12 22 22 110.6073 110.7357 121.3413 120.9743 117.6843 120.8033 120.8494 118.3411 116.8526 121.9709 121.1765 121.0919 119.4134 119.4946 121.277 119.3524 119.3705 121.7972 118.1448 120.058 119.5371 120.0739 120.3889 119.4626 121.4715 119.0658 119.8731 119.9681 120.1589 119.4718 120.1314 120.3968 122.8316 116.8786 120.2898 119.9971 119.6019 120.401 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 23 23 24 24 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 1 1 3 3 4 4 15 15 4 4 16 16 3 3 17 17 6 6 18 18 7 7 19 19 5 5 20 20 8 8 21 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 12 12 12 5 5 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 3 11 9 10 6 7 6 7 1 11 1 11 12 17 12 17 9 15 9 15 10 16 10 16 14 20 14 20 13 18 13 18 13 19 13 19 14 21 14 21 2 10 2 10 2 9 2 9 12 22 12 22 11 22 11 -179.7234 0.2865 0.3946 -179.6281 -90.2403 90.6711 89.8741 -89.2145 0.1347 -179.8751 -179.976 0.0142 179.8919 -0.0524 0.0022 -179.9421 -178.9043 1.2433 0.2067 -179.6456 178.8925 -1.241 -0.2182 179.6484 179.9731 -0.034 -0.0166 179.9763 -0.1253 179.9643 179.727 -0.1834 0.1472 -179.9731 -179.7194 0.1603 -0.0161 -179.9812 179.9272 -0.0379 -179.9739 0.0495 -0.0638 179.9597 179.9619 -0.0603 0.0793 -179.9429 0.0023 179.9921 -179.9906 -0.0008 0.0137 -179.9761 179.9787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,14,8,11,6,7,9,10,4,13,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s6;s7;s5;s8;s2s9s10;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.165724 0.000000 2.403624 5.597459 0.000000 2.846127 4.150593 1.446866 0.000000 1.363408 6.428329 1.396069 2.473653 0.000000 3.489582 3.658464 2.461290 1.394838 3.329230 0.000000 3.489418 3.658295 2.460980 1.394890 3.329450 2.416000 0.000000 3.670339 6.395383 1.395979 2.452444 2.416074 3.306084 3.305436 0.000000 4.509069 2.386678 3.739747 2.415956 4.584341 1.394909 2.789719 4.555951 0.000000 4.508846 2.386425 3.739556 2.416002 4.584460 2.789741 1.394914 4.555546 2.415900 0.000000 2.373917 7.799693 2.417971 3.748685 1.394932 4.578592 4.578620 2.789765 5.898054 5.898046 0.000000 4.152992 7.772653 2.417991 3.734807 2.789798 4.561898 4.561243 1.395023 5.876121 5.875665 2.415869 0.000000 4.940378 1.360865 4.236595 2.789729 5.097302 2.415997 2.416006 5.066373 1.394804 1.394835 6.457413 6.433116 0.000000 3.651014 8.389290 2.792058 4.238818 2.416106 5.082031 5.081689 2.416063 6.445399 6.445141 1.394876 1.394744 7.028455 0.000000 3.647665 4.529097 2.696671 2.165131 3.396696 1.087498 3.407749 3.380254 2.145327 3.877135 4.465874 4.453502 3.395142 4.908371 0.000000 3.647522 4.528766 2.696345 2.165309 3.397259 3.407829 1.087514 3.379295 3.877127 2.145228 4.466107 4.452483 3.395099 4.907926 4.317201 0.000000 4.564748 6.130807 2.166609 2.682448 3.408670 3.370079 3.369164 1.087614 4.435493 4.434906 3.877248 2.144323 4.881533 3.394521 3.525059 3.523637 0.000000 5.258579 2.641862 4.606482 3.395879 5.386393 2.146986 3.876383 5.358630 1.086724 3.405492 6.653370 6.631030 2.162155 7.193452 2.454770 4.963825 5.201610 0.000000 5.261644 2.634734 4.609960 3.398365 5.390629 3.876220 2.150949 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4.716572 3.455516 5.526466 2.180245 3.918690 5.503184 1.098366 3.449991 6.818761 6.799758 2.187022 7.370163 2.501543 5.014392 5.309178 0.000000 5.329339 2.598305 4.727762 3.462836 5.542132 3.918155 2.189302 5.509612 3.437184 1.094026 6.833576 6.807248 2.167069 7.381459 5.013685 2.517992 5.310131 4.343869 0.000000 2.720562 8.744072 3.464558 4.731124 2.183330 5.525356 5.529903 3.913030 6.824231 6.826803 1.098545 3.442798 7.386597 2.181185 5.348758 5.355056 5.009010 7.553782 7.570393 0.000000 5.324178 8.689955 3.460033 4.718678 3.918251 5.507751 5.503331 2.180152 6.789211 6.784343 3.440717 1.094838 7.341524 2.181893 5.347820 5.337639 2.512751 7.518129 7.522846 4.350963 0.000000 4.636636 9.699259 3.951556 5.452377 3.438277 6.298219 6.297866 3.439247 7.688866 7.687116 2.172791 2.182607 8.293520 1.095645 6.039426 6.036516 4.349249 8.423475 8.434629 2.504728 2.521395 0.000000 0.989920 7.139029 3.251400 3.825254 1.984642 4.441908 4.449318 4.411528 5.465854 5.471477 2.520001 4.690268 5.910925 3.921976 4.479274 4.490845 5.368081 6.170422 6.188147 2.345455 5.771246 4.637575 0.000000 6.675115 0.989459 6.201667 4.718645 7.052380 3.938945 4.419861 7.019887 2.539064 3.243826 8.440384 8.412611 1.986529 9.040284 4.660620 5.375272 6.701684 2.381530 3.570022 9.166589 9.115682 10.131939 7.539665 0.000000 1.8664335 0.3575819 0.3366637 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5045 LenP2D= 17476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.40D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -612.667535238464 -612.747422232354 -0.079886993891 -612.889618548963 -0.142196316609 -612.898347475141 -0.008728926178 -612.906243973228 -0.007896498087 -612.907323326333 -0.001079353105 -612.907364382803 -0.000041056470 -612.907371136747 -0.000006753944 -612.907256921343 0.000114215404 -612.907257134300 -0.000000212956 -612.907257151953 -0.000000017653 -612.907257287072 -0.000000135120 -612.907257293661 -0.000000006589 -612.907257293999 -0.000000000338 -612.907257294074 -0.000000000075 -612.907257294062 0.000000000011 -612.907257294 16 6.108514286383e+02 -3.046817081244e+03 1.014579344013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 2818572288 MDV= 2735521011 LenX= 2735521011 LenY= 2735494970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.57966285e-01 2.53304467e-01 -6.19129342e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.030473980 0.014774577 -0.000122994 0.029498249 0.000832568 0.016312060 -0.001510150 -0.003876900 -0.000322467 0.004940056 0.002944522 -0.000922754 -0.018832518 -0.008631686 0.000119451 0.004552567 0.000192065 -0.009118695 0.006802746 0.000277556 0.007063723 -0.006441162 -0.006142297 -0.000009806 -0.005096837 -0.000550514 -0.011035110 0.005137939 -0.000249499 0.015492090 -0.013862406 -0.001921050 -0.000011242 -0.007770641 -0.013465693 -0.000022693 -0.015865470 -0.000311923 -0.001815763 -0.010373460 0.000800496 -0.000009596 -0.004593192 0.000157551 -0.003182125 -0.004071826 0.000159236 0.003263018 0.006143964 -0.001790444 0.000024108 0.005371388 0.000126805 -0.006852871 0.005477162 0.000128865 0.003292855 -0.003635114 0.007874294 0.000008759 -0.003151389 -0.005540150 0.000017100 -0.006500779 0.000199169 0.000003606 -0.007005661 0.013620303 0.000061651 0.010312554 0.000392150 -0.012232304 0.030473980 0.008436241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.920683894691 -612.920713522270 -0.000029627579 -612.920714844052 -0.000001321782 -612.920727234218 -0.000012390167 -612.920727448632 -0.000000214413 -612.920727481474 -0.000000032843 -612.920727484006 -0.000000002532 -612.920727484292 -0.000000000286 -612.920727484364 -0.000000000071 -612.920727484377 -0.000000000014 -612.920727484 10 6.098383372921e+02 -3.015386414535e+03 9.995328636928e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 2818572288 MDV= 2735521011 LenX= 2735521011 LenY= 2735494970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791936 -18.788929 -9.969057 -9.963904 -9.914263 -9.911040 -9.910715 -9.908126 -9.906267 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0.712117 0.719460 0.732747 0.756809 0.770359 0.812658 0.833393 0.873963 0.885870 0.919018 0.924185 0.934688 0.956761 0.967072 0.999738 1.025058 1.050468 1.055553 1.073666 1.137197 1.156464 1.172895 1.186577 1.203868 1.218307 1.275614 1.336241 1.459446 1.481764 1.721136 1.733657 22.249661 22.418717 22.527316 22.567760 22.577408 22.589703 22.651895 22.654326 22.691020 22.696714 22.777449 22.787574 41.522277 41.525169 29.116732 29.117002 15.956147 15.957519 15.953738 15.954938 15.956007 15.954455 15.954994 15.954871 15.955123 15.955057 15.956036 15.954772 2.575538 2.582397 1.543270 1.545150 1.632673 1.605846 1.721103 1.775785 1.573357 1.628351 1.527164 1.618323 1.449343 1.451909 1.433160 1.375083 1.429066 1.372540 1.317425 1.307280 1.187339 1.404392 1.360444 1.410753 1.831164 1.552562 1.822042 1.741272 1.544271 1.695029 1.563621 1.175496 1.146994 1.651408 1.670226 1.370169 1.458938 1.588706 1.670534 1.479761 1.466107 1.397480 1.772265 1.544019 1.766176 1.068981 1.147067 1.273859 1.633897 1.368421 1.415508 2.000853 1.433994 1.580209 0.956794 0.984735 1.485523 1.100574 1.536090 1.336810 1.283608 1.476146 1.952497 1.242475 1.382541 1.335176 1.337012 1.376306 1.558294 1.927575 1.851047 1.601003 1.541151 2.112040 1.618529 1.573685 1.966933 1.754157 1.614531 1.760666 2.005098 2.084243 2.206600 2.162318 2.128439 2.218903 1.644386 1.660079 1.665341 2.040671 2.046309 2.125894 2.200650 2.796224 2.471766 2.781831 2.673805 1.928020 1.892929 2.924715 2.758126 2.702859 2.615203 2.570194 2.327344 2.443047 2.662502 2.967051 2.888743 2.898769 2.883514 2.884052 2.980705 2.948853 2.980829 2.914965 2.937724 2.944011 2.833684 2.716879 2.866860 2.650843 2.481557 2.625646 3.049918 2.714474 2.674994 2.691735 2.921770 2.930550 5.076631 5.090976 57.409840 57.404463 57.407866 57.406589 57.408049 57.402467 57.401561 57.394407 57.394929 57.394417 57.378767 57.386806 105.845601 105.845241 6.098383372921D+02 PT487.100S 2017-08-27T10:18:56.000+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 24 O O C C C C C C C C C C C C H H H H H H H H H H -0.401797 -0.413524 0.147415 0.336598 0.185334 -0.362544 -0.356732 -0.358132 -0.424660 -0.356626 -0.437541 -0.251318 0.308097 -0.218458 0.245231 0.248307 0.255559 0.218437 0.250591 0.217623 0.231979 0.230518 0.353448 0.352195 0.00000 -9.91104 -9.91072 -9.90813 -9.90627 -9.90586 -9.90466 -9.90247 -9.90203 -9.89878 -0.97033 -0.96597 -0.78372 -0.76600 -0.70209 -0.67484 -0.67159 -0.65049 -0.56938 -0.56459 -0.55250 -0.52462 -0.49084 -0.48818 -0.45456 -0.42136 -0.41686 -0.40879 -0.38911 -0.38416 -0.37296 -0.35618 -0.35216 -0.34935 -0.32988 -0.31918 -0.31675 -0.29405 -0.29018 -0.28853 -0.28073 -0.22645 -0.22288 -0.19688 -0.19115 -0.04257 -0.03444 -0.02386 -0.02171 0.03272 0.03518 0.08389 0.09990 0.10267 0.10418 0.12978 0.13862 0.14419 0.14769 0.15608 0.16434 0.17131 0.17217 0.19348 0.21686 0.22340 0.22715 0.23493 0.24543 0.27173 0.27284 0.27862 0.29868 0.30541 0.31084 0.31765 0.32502 0.34299 0.34493 0.35548 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122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79194 -18.78893 -9.96906 -9.96390 -9.91426 -9.91104 -9.91072 -9.90813 -9.90627 -9.90586 -9.90466 -9.90247 -9.90203 -9.89878 -0.97033 -0.96597 -0.78372 -0.76600 -0.70209 -0.67484 -0.67159 -0.65049 -0.56938 -0.56459 -0.55250 -0.52462 -0.49084 -0.48818 -0.45456 -0.42136 -0.41686 -0.40879 -0.38911 -0.38416 -0.37296 -0.35618 -0.35216 -0.34935 -0.32988 -0.31918 -0.31675 -0.29405 -0.29018 -0.28853 -0.28073 -0.22645 -0.22288 -0.19688 -0.19115 -0.04257 -0.03444 -0.02386 -0.02171 0.03272 0.03518 0.08389 0.09990 0.10267 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0.51561 0.25617 0.51582 0.25750 0.48556 0.16298 0.48530 0.16317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C H H H H H H H H H H -0.420827 -0.437059 0.139319 0.322008 0.154761 -0.342895 -0.343505 -0.345392 -0.382299 -0.342123 -0.390866 -0.251600 0.281603 -0.207497 0.239128 0.240981 0.246599 0.216701 0.248627 0.216452 0.228221 0.226684 0.351456 0.351522 0.00000 -6.52705307e-01 2.82706205e-01 -6.15138771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6590 0.7186 -1.5635 2.3902 -69.4832 -75.2269 -77.7621 -5.0246 -8.9908 -0.0178 4.6742 -1.0695 -3.6047 -5.0246 -8.9908 -0.0178 -17.3900 20.4906 1.5961 -35.6515 14.5224 -47.1047 29.9261 1.7074 0.9650 -0.0327 -3114.3711 -415.3693 -313.7023 -19.5653 -249.0402 -56.4488 0.9226 4.5359 0.7124 -608.8784 -605.8608 -163.4554 0.0289 2.1609 -6.5696 0 -612.9207275 7.597E-9 2.173E-4 3.4751483,-0.7951705,-2.6799778,-3.7356355,-6.6844312,-0.0132276 C01 [X(C12H10O2)] -0.6527053 0.2827062 -0.6151388 @ 0.000057430 0.000521914 -0.000036176 0.000561091 -0.000028830 -0.000111090 0.000220096 0.000256589 0.000007346 -0.000188746 -0.000046925 -0.000417292 -0.000027927 -0.000642155 -0.000009899 -0.000561111 0.000020415 0.000046253 0.000041667 -0.000028578 0.000338380 0.000396535 -0.000074064 0.000040690 0.000614713 0.000010141 0.000090500 -0.000030208 0.000017873 0.000020920 0.000240580 0.000352416 -0.000015801 -0.000241821 0.000236294 0.000002008 -0.000674296 -0.000012145 -0.000063602 -0.000186462 -0.000326959 0.000003277 0.000027004 -0.000000310 0.000063535 0.000027390 -0.000001933 -0.000120969 -0.000143924 0.000026319 -0.000003878 -0.000107837 0.000002219 0.000050319 0.000089538 0.000008552 -0.000057102 -0.000083902 -0.000141433 0.000001224 -0.000034932 0.000021112 -0.000001133 0.000042561 -0.000033440 0.000002465 0.000084232 -0.000164415 0.000024167 -0.000121670 0.000027342 0.000145857 176.12719999999996 AuxInfo=1/0/N:12,14,8,11,6,7,9,10,4,13,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s6;s7;s5;s8;s2s9s10;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000123079 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,14,8,11,6,7,9,10,4,13,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s6;s7;s5;s8;s2s9s10;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19783.inp" -scrdir="/scratch/" chk=000123079-Freq.chk nprocshared=8 mem=21GB #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 000123079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 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 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 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| 0.000671 0.000217 0.017917 0.006304 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.428365e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 793.0944869044 160 376 160 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,14,8,11,6,7,9,10,4,13,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s6;s7;s5;s8;s2s9s10;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.257870 0.000000 2.410648 5.748235 0.000000 2.838980 4.247728 1.500829 0.000000 1.406651 6.613306 1.422838 2.549193 0.000000 3.501704 3.751794 2.537531 1.417133 3.430964 0.000000 3.511952 3.699386 2.540151 1.419501 3.436618 2.435809 0.000000 3.698113 6.577762 1.416638 2.539250 2.429871 3.418488 3.415915 0.000000 4.545989 2.478942 3.838655 2.463239 4.713091 1.411736 2.820329 4.688742 0.000000 4.553702 2.403483 3.839990 2.465460 4.716572 2.824265 1.409336 4.686087 2.453293 0.000000 2.468634 8.006645 2.473181 3.852486 1.416263 4.709217 4.712624 2.814499 6.051154 6.052734 0.000000 4.229516 7.976777 2.473466 3.847523 2.823442 4.701006 4.698559 1.414190 6.032306 6.029217 2.446117 0.000000 4.986624 1.407513 4.342157 2.841447 5.235684 2.442738 2.437734 5.204373 1.415510 1.413187 6.618363 6.593498 0.000000 3.747919 8.603676 2.855932 4.356746 2.447437 5.227317 5.227440 2.441853 6.609294 6.608099 1.411602 1.412973 7.197880 0.000000 3.642726 4.644448 2.744340 2.175659 3.466701 1.095569 3.430470 3.468485 2.171689 3.919823 4.570286 4.572788 3.433913 5.031893 0.000000 3.658735 4.570307 2.746617 2.177242 3.474625 3.429807 1.095712 3.461921 3.916031 2.168308 4.574360 4.566126 3.428518 5.029857 4.337542 0.000000 4.568992 6.272243 2.161686 2.724936 3.418931 3.440914 3.434785 1.096013 4.528413 4.523195 3.910491 2.180336 4.978328 3.437105 3.581843 3.569684 0.000000 5.309434 2.744350 4.716572 3.455516 5.526466 2.180246 3.918690 5.503184 1.098366 3.449991 6.818762 6.799758 2.187023 7.370164 2.501543 5.014393 5.309179 0.000000 5.329339 2.598305 4.727761 3.462836 5.542132 3.918155 2.189302 5.509611 3.437185 1.094026 6.833575 6.807247 2.167069 7.381459 5.013684 2.517992 5.310131 4.343870 0.000000 2.720561 8.744071 3.464557 4.731123 2.183329 5.525356 5.529903 3.913030 6.824231 6.826802 1.098545 3.442797 7.386596 2.181185 5.348758 5.355055 5.009009 7.553782 7.570392 0.000000 5.324178 8.689955 3.460034 4.718678 3.918252 5.507751 5.503331 2.180152 6.789211 6.784343 3.440717 1.094839 7.341524 2.181893 5.347820 5.337639 2.512751 7.518129 7.522845 4.350963 0.000000 4.636637 9.699259 3.951557 5.452378 3.438278 6.298219 6.297866 3.439247 7.688866 7.687116 2.172791 2.182608 8.293521 1.095645 6.039426 6.036516 4.349249 8.423476 8.434629 2.504728 2.521395 0.000000 0.989919 7.139029 3.251400 3.825253 1.984642 4.441907 4.449318 4.411528 5.465853 5.471477 2.520002 4.690269 5.910925 3.921977 4.479274 4.490846 5.368080 6.170422 6.188147 2.345456 5.771246 4.637576 0.000000 6.675115 0.989460 6.201667 4.718645 7.052380 3.938945 4.419861 7.019887 2.539064 3.243826 8.440384 8.412611 1.986529 9.040284 4.660620 5.375272 6.701684 2.381530 3.570022 9.166588 9.115682 10.131939 7.539664 0.000000 C12H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,14,8,11,6,7,9,10,4,13,3,5,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s1s3;s4;s4;s3;s6;s7;s5;s8;s2s9s10;s11s12;s6;s7;s8;s9;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8664332 0.3575819 0.3366638 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5045 LenP2D= 17476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 7.40D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -612.700920042582 -612.767955306808 -0.067035264226 -612.903140935301 -0.135185628493 -612.912919788425 -0.009778853124 -612.919776907399 -0.006857118974 -612.920733725708 -0.000956818308 -612.920771586145 -0.000037860437 -612.920777884826 -0.000006298681 -612.920727527459 0.000050357367 -612.920727702641 -0.000000175181 -612.920727697126 0.000000005515 -612.920727834458 -0.000000137332 -612.920727840200 -0.000000005742 -612.920727840505 -0.000000000305 -612.920727840580 -0.000000000074 -612.920727840573 0.000000000007 -612.920727841 16 6.098383421538e+02 -3.015386423579e+03 9.995328666805e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 2818572288 MDV= 2735520747 LenX= 2735520747 LenY= 2735494706 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.25D-15 1.33D-09 XBig12= 3.78D+02 1.06D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.25D-15 1.33D-09 XBig12= 6.97D+01 1.10D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 3.05D-01 6.28D-02. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 1.42D-04 9.90D-04. 56 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 1.98D-08 1.67D-05. 9 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 2.34D-12 2.04D-07. 3 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 8.73D-16 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.156 4.684 106.491 -2.055 -0.178 96.743 348.630 14.190 210.778 -0.559 -0.412 190.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT713.500S 2017-08-27T10:20:29.000+02:00 -18.79194 -18.78893 -9.96906 -9.96390 -9.91426 -9.91104 -9.91072 -9.90813 -9.90627 -9.90586 -9.90466 -9.90247 -9.90203 -9.89878 -0.97033 -0.96597 -0.78372 -0.76600 -0.70209 -0.67484 -0.67159 -0.65049 -0.56938 -0.56459 -0.55250 -0.52462 -0.49084 -0.48818 -0.45456 -0.42136 -0.41686 -0.40879 -0.38911 -0.38416 -0.37296 -0.35618 -0.35216 -0.34935 -0.32988 -0.31918 -0.31675 -0.29405 -0.29018 -0.28853 -0.28073 -0.22645 -0.22288 -0.19688 -0.19115 -0.04257 -0.03444 -0.02386 -0.02171 0.03272 0.03518 0.08389 0.09990 0.10267 0.10418 0.12978 0.13862 0.14419 0.14769 0.15608 0.16434 0.17131 0.17217 0.19348 0.21686 0.22340 0.22715 0.23493 0.24543 0.27173 0.27284 0.27862 0.29869 0.30541 0.31084 0.31765 0.32502 0.34299 0.34493 0.35548 0.36068 0.36969 0.37210 0.37577 0.38104 0.39227 0.39692 0.40475 0.41711 0.41977 0.42625 0.42861 0.43635 0.44507 0.46467 0.46896 0.47268 0.50273 0.50571 0.51069 0.51514 0.56597 0.56827 0.60793 0.61259 0.62314 0.64852 0.65429 0.66664 0.67405 0.69836 0.71212 0.71946 0.73275 0.75681 0.77036 0.81266 0.83339 0.87396 0.88587 0.91902 0.92418 0.93469 0.95676 0.96707 0.99974 1.02506 1.05047 1.05555 1.07367 1.13720 1.15646 1.17290 1.18658 1.20386 1.21831 1.27561 1.33624 1.45945 1.48176 1.72113 1.73366 22.24966 22.41872 22.52732 22.56776 22.57741 22.58970 22.65190 22.65433 22.69102 22.69671 22.77745 22.78757 41.52228 41.52517 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C H H H H H H H H H H -0.420829 -0.437061 0.139331 0.322017 0.154762 -0.342897 -0.343511 -0.345404 -0.382308 -0.342114 -0.390865 -0.251598 0.281601 -0.207500 0.239127 0.240983 0.246600 0.216702 0.248625 0.216453 0.228220 0.226685 0.351457 0.351524 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 O O C C C C C C C C C C C C -0.069373 -0.085537 0.139331 0.322017 0.154762 -0.103770 -0.102528 -0.098804 -0.165605 -0.093489 -0.174412 -0.023378 0.281601 0.019186 0.00000 -6.49993559e-01 2.85414303e-01 -6.16750031e-01 1.95156086e+02 4.68358756e+00 1.06491174e+02 -2.05509129e+00 -1.78131136e-01 9.67427499e+01 -50.4526 -9.3624 -5.0311 -0.0008 -0.0006 -0.0005 7.9152 59.4240 73.9754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.4410 59.4225 73.9713 176.1168 185.0929 251.1034 310.3765 354.7304 356.6790 361.6615 388.9083 404.9686 446.7259 475.3885 512.8503 555.0186 559.1205 573.0829 632.9450 680.1092 727.5555 742.7582 752.4682 794.0189 804.1142 816.5598 832.9407 841.2248 930.9290 932.8693 958.9795 970.8901 989.5187 1013.7413 1041.1929 1084.1003 1098.5017 1142.7567 1151.7922 1170.0113 1178.6091 1241.2119 1243.1255 1278.4089 1292.8677 1303.4450 1375.2293 1382.0954 1415.4733 1428.4660 1483.2883 1513.1223 1591.3846 1594.2003 1612.1643 1627.3116 3108.4745 3110.0588 3131.5904 3138.5194 3143.7577 3147.6850 3165.6655 3170.5406 3571.0042 3579.0465 4.0162 6.0706 4.8261 6.1588 4.9740 6.5766 3.9366 2.5791 1.4866 1.1370 3.7285 2.9306 4.1373 3.2673 4.6215 3.3479 3.7929 6.5625 6.4119 5.7288 3.8968 2.6642 1.5128 5.2707 1.4391 5.3486 1.5579 1.4390 1.3543 1.3682 1.3529 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