Gaussian 09 GINC-KIMIK2104 CBGUSER 000017301 EM64L-G09RevD.01 22-Apr-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 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,9,10,12,8,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22463.inp" -scrdir="/scratch/" chk=000017301.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 000017301 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 R28 R29 1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 11 15 3 5 16 17 4 7 6 8 6 9 10 11 18 12 19 13 20 14 21 12 22 14 23 24 25 26 27 1.3631 1.4258 1.5144 1.5144 1.0938 1.0938 1.4131 1.3839 1.4471 1.3847 1.413 1.3839 1.385 1.396 1.0829 1.3983 1.0848 1.396 1.0843 1.3981 1.0849 1.4056 1.0874 1.4056 1.0868 1.087 1.0954 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 3 3 3 5 5 16 2 2 4 3 3 6 2 2 6 4 4 5 3 3 11 4 4 12 5 5 13 6 6 14 1 1 7 8 8 11 9 9 14 10 10 13 1 1 1 25 25 26 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 13 13 13 14 14 14 15 15 15 15 15 15 15 5 16 17 16 17 17 4 7 7 6 8 8 6 9 9 5 10 10 11 18 18 12 19 19 13 20 20 14 21 21 7 12 12 11 22 22 14 23 23 13 24 24 25 26 27 26 27 27 117.0009 101.7558 110.7498 110.742 110.7449 110.7447 111.6977 110.4969 128.0097 121.4934 108.6209 120.5313 130.8477 110.4936 128.0018 121.5045 108.6327 130.8395 120.5277 117.9563 117.4887 124.5551 118.2623 121.6407 120.0969 117.9515 121.322 120.7264 118.2555 121.6451 120.0994 119.6833 119.5052 120.8114 120.9453 119.2674 119.7873 120.8075 119.704 119.4884 120.9531 119.6124 119.4345 111.5908 107.1709 111.5899 106.9231 112.2744 106.9294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 15 15 11 11 11 5 5 16 16 17 17 3 3 16 16 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 9 9 2 2 6 6 4 4 5 5 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 1 1 7 7 9 9 23 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 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 13 13 13 13 11 11 15 15 15 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 14 7 12 25 26 27 4 7 4 7 4 7 6 9 6 9 6 9 6 8 6 8 11 18 11 18 5 10 5 10 12 19 12 19 4 10 4 10 13 20 13 20 14 21 14 21 1 12 1 12 11 22 11 22 14 23 14 23 13 24 13 24 8 22 8 22 10 24 10 24 0.0 -179.9953 -63.2602 180.0 63.253 0.0017 179.9912 -117.7561 62.2333 117.756 -62.2546 -0.0017 -179.9964 117.7597 -62.235 -117.754 62.2513 -0.0012 179.9855 -179.9914 -0.0048 -179.9931 0.0037 -0.0047 179.9921 0.0 179.9848 -179.9848 0.0 0.014 -179.9955 179.9973 -0.0123 0.0012 -179.9855 179.9963 0.0096 179.9849 -0.0106 -0.0093 179.9953 -179.9833 0.0123 -0.0001 179.9955 -179.9906 0.0046 0.0128 -179.9919 -0.0141 179.9906 179.9952 0.0 -0.0002 -179.9989 179.9953 -0.0035 -0.0093 -179.9963 179.995 0.0081 -179.9999 -0.0046 0.0049 -179.9999 0.0097 179.9966 -179.9916 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 162 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6022 LenP2D= 20708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.06D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00895 0.01350 0.01374 0.01547 0.01756 0.01857 0.01970 0.02056 0.02060 0.02089 0.02091 0.02096 0.02111 0.02180 0.02205 0.02206 0.02218 0.02218 0.02228 0.02229 0.04905 0.06371 0.08481 0.09286 0.10151 0.10669 0.14319 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16125 0.16371 0.22008 0.22258 0.22483 0.22735 0.23725 0.23953 0.24549 0.24778 0.25008 0.29496 0.30186 0.30354 0.34089 0.34201 0.34233 0.34348 0.34375 0.35123 0.35170 0.35203 0.35414 0.35423 0.35484 0.35864 0.37436 0.37806 0.38751 0.40738 0.42773 0.43161 0.43671 0.44326 0.45764 0.46032 0.47409 0.47443 0.47935 0.49165 0.54495 RFO step: Lambda=-8.53517201D-06. 1 2 3 0.00157598 0.00000258 0.00000000 0.00000214 0.00000122 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 R24 R25 R26 R27 R28 R29 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.65250 2.76007 2.88447 2.88516 2.09339 2.09339 2.69404 2.65808 2.78640 2.67471 2.70140 2.65526 2.67051 2.68526 2.06891 2.65956 2.07060 2.68150 2.07227 2.67361 2.07138 2.68568 2.06782 2.67816 2.07100 2.07126 2.09447 2.07905 2.09447 2.05391 1.79543 1.95194 1.95193 1.95101 1.95100 1.86458 1.91903 2.24593 2.11822 1.89795 2.09123 2.29401 1.91790 2.26018 2.10511 1.89447 2.28806 2.10066 2.06321 2.10278 2.11720 2.08341 2.11284 2.08693 2.07685 2.10948 2.09686 2.07436 2.11074 2.09808 2.16813 2.00600 2.10905 2.10125 2.11935 2.06258 2.10231 2.09183 2.08904 2.10708 2.08974 2.08637 1.94602 1.83901 1.94602 1.91185 1.90782 1.91185 0.00002 -3.14158 -1.06894 3.14156 1.06888 -0.00001 3.14157 -2.09634 1.04524 2.09630 -1.04530 0.00001 -3.14157 2.09698 -1.04460 -2.09694 1.04466 0.00001 3.14158 -3.14157 0.00000 -3.14158 0.00000 -0.00001 3.14157 0.00000 3.14157 -3.14157 0.00000 0.00001 -3.14159 3.14157 -0.00003 -0.00001 -3.14158 3.14157 0.00000 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00003 0.00000 -3.14159 -3.14159 0.00001 0.00002 -3.14157 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00117 0.00104 -0.00029 -0.00031 0.00006 0.00006 -0.00023 0.00008 -0.00014 -0.00010 -0.00003 -0.00008 -0.00017 -0.00020 -0.00025 -0.00013 -0.00010 -0.00009 -0.00009 -0.00005 -0.00010 0.00004 -0.00003 -0.00006 -0.00006 -0.00004 -0.00020 -0.00015 -0.00020 0.00012 0.00014 0.00000 0.00000 0.00002 0.00002 -0.00017 -0.00006 0.00013 -0.00007 0.00003 0.00012 -0.00016 -0.00010 0.00018 -0.00009 -0.00003 -0.00003 0.00006 -0.00003 -0.00009 0.00012 -0.00003 -0.00013 0.00016 0.00004 0.00000 -0.00004 0.00003 -0.00004 0.00001 0.00043 -0.00050 0.00007 -0.00007 0.00019 -0.00012 0.00003 -0.00001 -0.00001 -0.00007 0.00005 0.00001 -0.00014 -0.00035 -0.00014 0.00017 0.00028 0.00017 0.00000 0.00000 -0.00008 0.00000 0.00008 0.00000 0.00000 -0.00011 -0.00011 0.00011 0.00011 0.00000 0.00000 0.00010 0.00010 -0.00010 -0.00010 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 0.00000 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 0.00166 0.00263 -0.00119 -0.00127 0.00018 0.00018 -0.00074 -0.00051 -0.00060 -0.00039 -0.00038 -0.00060 -0.00070 -0.00120 -0.00054 -0.00091 -0.00014 -0.00078 -0.00014 -0.00067 -0.00022 0.00016 -0.00027 -0.00040 -0.00023 -0.00017 -0.00021 -0.00069 -0.00021 -0.00171 0.00046 0.00067 0.00067 0.00079 0.00079 -0.00313 -0.00010 0.00005 0.00004 -0.00009 0.00040 -0.00031 -0.00031 0.00050 -0.00019 0.00004 -0.00028 0.00025 -0.00048 0.00154 -0.00106 -0.00028 -0.00058 0.00086 0.00004 0.00010 -0.00015 -0.00020 -0.00035 0.00055 -0.00012 -0.00056 0.00068 -0.00036 0.00126 -0.00089 0.00003 -0.00039 0.00037 0.00007 -0.00022 0.00015 -0.00064 0.00010 -0.00064 0.00106 -0.00082 0.00106 0.00000 0.00000 0.00100 0.00000 -0.00099 0.00000 0.00001 -0.00154 -0.00153 0.00154 0.00155 0.00000 -0.00001 0.00145 0.00144 -0.00146 -0.00146 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00163 0.00143 -0.00040 -0.00039 0.00024 0.00024 0.00004 0.00065 0.00020 0.00031 0.00037 0.00034 0.00024 0.00018 -0.00021 0.00026 -0.00014 0.00043 -0.00011 0.00041 -0.00008 0.00018 0.00014 0.00020 0.00003 0.00004 -0.00042 -0.00002 -0.00042 0.00037 0.00066 0.00015 0.00015 0.00030 0.00030 -0.00146 -0.00039 0.00072 -0.00032 0.00019 0.00032 -0.00051 -0.00037 0.00073 -0.00036 -0.00009 0.00000 0.00009 -0.00006 -0.00114 0.00120 0.00000 -0.00058 0.00057 0.00022 -0.00007 -0.00016 0.00030 -0.00007 -0.00024 0.00173 -0.00206 0.00033 -0.00027 0.00074 -0.00046 0.00014 0.00014 -0.00028 -0.00039 0.00044 -0.00005 -0.00062 -0.00329 -0.00062 0.00076 0.00284 0.00076 0.00000 0.00000 -0.00138 0.00001 0.00140 0.00000 0.00001 -0.00082 -0.00081 0.00084 0.00084 0.00000 -0.00001 0.00072 0.00071 -0.00073 -0.00074 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00329 0.00407 -0.00158 -0.00166 0.00043 0.00043 -0.00071 0.00014 -0.00040 -0.00008 -0.00001 -0.00026 -0.00046 -0.00102 -0.00076 -0.00066 -0.00029 -0.00035 -0.00025 -0.00026 -0.00030 0.00035 -0.00013 -0.00020 -0.00021 -0.00014 -0.00063 -0.00071 -0.00063 -0.00134 0.00112 0.00082 0.00082 0.00109 0.00109 -0.00459 -0.00049 0.00077 -0.00028 0.00009 0.00073 -0.00082 -0.00067 0.00122 -0.00055 -0.00005 -0.00028 0.00034 -0.00054 0.00041 0.00014 -0.00028 -0.00116 0.00144 0.00027 0.00004 -0.00031 0.00010 -0.00042 0.00032 0.00161 -0.00262 0.00101 -0.00063 0.00199 -0.00136 0.00017 -0.00025 0.00009 -0.00032 0.00022 0.00010 -0.00126 -0.00319 -0.00126 0.00182 0.00202 0.00181 0.00000 0.00000 -0.00039 0.00001 0.00041 0.00001 0.00002 -0.00236 -0.00235 0.00238 0.00240 -0.00001 -0.00002 0.00217 0.00216 -0.00219 -0.00221 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 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 2.65579 2.76414 2.88289 2.88350 2.09381 2.09381 2.69333 2.65822 2.78600 2.67462 2.70139 2.65501 2.67005 2.68424 2.06815 2.65890 2.07031 2.68115 2.07202 2.67335 2.07108 2.68603 2.06769 2.67797 2.07080 2.07113 2.09384 2.07834 2.09384 2.05257 1.79655 1.95275 1.95275 1.95210 1.95209 1.85999 1.91854 2.24670 2.11794 1.89804 2.09196 2.29319 1.91723 2.26140 2.10456 1.89441 2.28778 2.10099 2.06267 2.10319 2.11733 2.08313 2.11168 2.08837 2.07712 2.10952 2.09655 2.07446 2.11033 2.09839 2.16974 2.00339 2.11006 2.10062 2.12135 2.06122 2.10248 2.09158 2.08913 2.10676 2.08996 2.08647 1.94476 1.83582 1.94476 1.91367 1.90984 1.91367 0.00002 -3.14158 -1.06933 3.14157 1.06929 0.00000 3.14159 -2.09870 1.04289 2.09868 -1.04291 0.00000 -3.14159 2.09915 -1.04244 -2.09914 1.04246 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001169 0.000169 0.008376 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.885013e-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 R26 R27 R28 R29 1 1 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 15 11 15 3 5 16 17 4 7 6 8 6 9 10 11 18 12 19 13 20 14 21 12 22 14 23 24 25 26 27 1.4036 1.4606 1.5264 1.5268 1.1078 1.1078 1.4256 1.4066 1.4745 1.4154 1.4295 1.4051 1.4132 1.421 1.0948 1.4074 1.0957 1.419 1.0966 1.4148 1.0961 1.4212 1.0942 1.4172 1.0959 1.0961 1.1083 1.1002 1.1083 -DE/DX = 0.0012|-DE/DX = 0.001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 11 3 3 3 5 5 16 2 2 4 3 3 6 2 2 6 4 4 5 3 3 11 4 4 12 5 5 13 6 6 14 1 1 7 8 8 11 9 9 14 10 10 13 1 1 1 25 25 26 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 13 13 13 14 14 14 15 15 15 15 15 15 15 5 16 17 16 17 17 4 7 7 6 8 8 6 9 9 5 10 10 11 18 18 12 19 19 13 20 20 14 21 21 7 12 12 11 22 22 14 23 23 13 24 24 25 26 27 26 27 27 117.6805 102.8708 111.8377 111.8371 111.7844 111.7839 106.8325 109.9523 128.6826 121.3651 108.7444 119.8185 131.4371 109.8875 129.4986 120.6139 108.545 131.0962 120.3588 118.2132 120.4805 121.3064 119.3708 121.0567 119.5725 118.9947 120.8641 120.1411 118.8523 120.9367 120.211 124.2249 114.9356 120.8395 120.3929 121.4301 118.177 120.4537 119.8532 119.6931 120.7267 119.7331 119.5402 111.4988 105.3676 111.4988 109.541 109.3098 109.5412 -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 = -0.0002|-DE/DX = -0.0001|-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 = 0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 15 15 11 11 11 5 5 16 16 17 17 3 3 16 16 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 6 6 2 2 9 9 2 2 6 6 4 4 5 5 3 3 18 18 4 4 19 19 5 5 20 20 6 6 21 21 1 1 7 7 9 9 23 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 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 13 13 13 11 11 15 15 15 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 14 14 14 7 12 25 26 27 4 7 4 7 4 7 6 9 6 9 6 9 6 8 6 8 11 18 11 18 5 10 5 10 12 19 12 19 4 10 4 10 13 20 13 20 14 21 14 21 1 12 1 12 11 22 11 22 14 23 14 23 13 24 13 24 8 22 8 22 10 24 10 0.0012 -179.999 -61.2459 179.9982 61.2422 -0.0006 179.9985 -120.1115 59.8877 120.1093 -59.8915 0.0006 -179.9986 120.1482 -59.851 -120.1461 59.8548 0.0005 -180.0008 -179.9988 0.0 180.0006 -0.0002 -0.0003 179.9989 -0.0001 179.9986 -179.9986 0.0001 0.0003 180.0002 179.9987 -0.0015 -0.0003 180.0008 179.9989 0.0 -180.001 -0.0011 -0.0001 179.9998 -179.9985 0.0016 0.0001 -179.9998 180.0003 0.0005 0.0011 -179.9988 -0.0002 -180.0002 -180.0001 0.0 0.0 -179.9999 -179.9999 0.0002 -0.0002 179.9999 179.9997 -0.0002 -180.0 -0.0001 -0.0002 -180.0002 0.0001 180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,10,12,8,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.986552 0.000000 3.631670 1.514364 0.000000 4.139613 2.406012 1.413128 0.000000 5.968643 1.514441 2.349758 2.323183 0.000000 5.563552 2.405917 2.323123 1.447087 1.412990 0.000000 2.385629 2.605723 1.383950 2.440402 3.711773 3.641464 0.000000 3.675257 3.718128 2.429534 1.384749 3.682221 2.575430 2.839598 0.000000 7.341030 2.605689 3.711720 3.641549 1.383932 2.440399 5.048082 4.950978 0.000000 6.679852 3.718259 3.682383 2.575550 2.429566 1.384976 4.951090 3.258479 2.839722 0.000000 1.363057 3.835759 2.382323 2.776740 4.671844 4.201960 1.395976 2.439649 6.053596 5.324395 0.000000 2.391781 4.265000 2.764753 2.388782 4.659756 3.790928 2.436056 1.398251 6.013415 4.633182 1.405551 0.000000 8.214963 3.835751 4.671839 4.202044 2.382269 2.776798 6.053617 5.324325 1.395999 2.439719 6.873377 6.567489 0.000000 7.930393 4.264959 4.659712 3.790891 2.764631 2.388790 6.013354 4.633031 2.436108 1.398133 6.567393 5.987680 1.405641 0.000000 1.425821 5.164131 4.086209 4.966842 6.400320 6.293938 2.702295 4.817514 7.709445 7.540614 2.378146 3.677305 8.754387 8.680961 0.000000 5.275516 1.093787 2.159480 3.131052 2.159485 3.130932 2.963300 4.373236 2.963177 4.373314 4.242840 4.808024 4.242696 4.807849 5.286723 0.000000 5.275514 1.093849 2.159428 3.131018 2.159530 3.130939 2.963333 4.373303 2.963299 4.373446 4.242872 4.808053 4.242913 4.808101 5.286685 1.810400 0.000000 2.701077 2.825928 2.114628 3.400751 4.197418 4.434040 1.082947 3.920866 5.423600 5.796957 2.199197 3.443816 6.579616 6.734927 2.412372 2.947901 2.948009 0.000000 4.546788 4.566492 3.423613 2.161145 4.224066 2.905360 3.924357 1.084846 5.343526 3.109122 3.420437 2.157157 5.441315 4.500374 5.785024 5.236787 5.236870 5.005708 0.000000 7.855273 2.892363 4.257315 4.478143 2.156611 3.428602 5.488414 5.837927 1.084254 3.923975 6.639638 6.785292 2.161285 3.421272 8.043388 3.015541 3.015634 5.664536 6.326659 0.000000 6.749254 4.566657 4.224300 2.905514 3.423666 2.161402 5.343687 3.109249 3.924490 1.084856 5.441444 4.500599 3.420521 2.157086 7.770227 5.236913 5.237040 6.295728 2.605551 5.008731 0.000000 2.628289 5.351442 3.852123 3.374411 5.684866 4.706526 3.416290 2.150421 7.015892 5.372475 2.162562 1.087429 7.470372 6.761879 4.045551 5.878741 5.878768 4.347131 2.473913 7.827253 5.050028 0.000000 9.277307 4.744439 5.703440 5.287657 3.371466 3.863461 7.077976 6.404794 2.152583 3.416939 7.942556 7.654263 1.086825 2.158938 9.771284 5.053652 5.053885 7.542307 6.482154 2.488559 4.307351 8.552738 0.000000 8.831105 5.351183 5.686388 4.709278 3.851473 3.376350 7.017772 5.376509 3.413473 2.153644 7.473341 6.765909 2.158481 1.086974 9.655786 5.877860 5.878123 7.780403 5.054933 4.310188 2.479305 7.443328 2.474798 0.000000 2.093379 4.937891 4.021081 5.021659 6.235553 6.261314 2.711107 5.042744 7.492979 7.544982 2.718564 4.041468 8.592336 8.614487 1.095378 4.836038 5.165296 2.229933 6.044235 7.753913 7.856183 4.526392 9.578432 9.613925 0.000000 2.038090 6.258530 5.164660 5.975061 7.489011 7.335786 3.782807 5.684189 8.803129 8.549653 3.273785 4.429564 9.836158 9.724558 1.094991 6.357653 6.357605 3.489381 6.582915 9.135382 8.714890 4.573526 10.858775 10.680875 1.759868 0.000000 2.093323 4.937737 4.020874 5.021445 6.235382 6.261119 2.710984 5.042619 7.492843 7.544855 2.718470 4.041346 8.592248 8.614424 1.095320 5.165178 4.835854 2.229965 6.044124 7.753779 7.856064 4.526297 9.578362 9.613879 1.819100 1.759894 0.000000 1.9085059 0.3355201 0.2864277 -9.90022 -9.89940 -9.89810 -9.89639 -9.89543 -9.89539 -9.89452 -9.89445 -9.89415 -9.89342 -0.99121 -0.81293 -0.77141 -0.72917 -0.69938 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2.672394 5.051990 0.000000 2.548385 5.419705 3.908201 3.440508 5.784126 4.801391 3.447030 2.187280 7.132420 5.491996 2.164683 1.094244 7.608608 6.898262 4.006455 5.974698 5.974696 4.354050 2.518815 7.952288 5.160526 0.000000 9.464650 4.820456 5.795372 5.369121 3.427751 3.916811 7.193286 6.516177 2.182381 3.449575 8.072943 7.781144 1.095927 2.179064 10.075752 5.144785 5.144805 7.716245 6.589116 2.515155 4.351994 8.700706 0.000000 8.979147 5.423971 5.775519 4.787295 3.914396 3.430079 7.127383 5.480433 3.450202 2.177444 7.593281 6.880306 2.177524 1.096066 9.909638 5.981827 5.981831 7.937814 5.153180 4.353283 2.509980 7.585321 2.500494 0.000000 2.132655 5.187674 4.217546 5.190895 6.489547 6.479529 2.870593 5.140992 7.785199 7.778155 2.778421 4.097445 8.892996 8.886669 1.108346 5.103563 5.409552 2.375002 6.137912 8.069767 8.056191 4.510669 9.893605 9.884804 0.000000 2.048256 6.514455 5.355183 6.109732 7.729902 7.518682 3.957938 5.723090 9.083918 8.732034 3.329831 4.429423 10.109332 9.951144 1.100185 6.637676 6.637682 3.675225 6.598107 9.455749 8.849064 4.471240 11.149700 10.897013 1.804041 0.000000 2.132656 5.187632 4.217501 5.190851 6.489509 6.479488 2.870557 5.140956 7.785169 7.778121 2.778395 4.097418 8.892970 8.886641 1.108347 5.409495 5.103535 2.374986 6.137878 8.069739 8.056156 4.510652 9.893583 9.884780 1.808117 1.804042 0.000000 1.8993680 0.3190681 0.2741388 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 33762 LenC2= 6007 LenP2D= 20529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.40D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.865209938149 -614.949112878121 -0.083902939971 -615.062462355980 -0.113349477859 -615.068077031685 -0.005614675705 -615.079818117599 -0.011741085915 -615.080370798913 -0.000552681314 -615.080393140124 -0.000022341211 -615.080405182860 -0.000012042737 -615.080534641267 -0.000129458406 -615.080534271706 0.000000369560 -615.080534905880 -0.000000634174 -615.080534939165 -0.000000033285 -615.080534952571 -0.000000013405 -615.080534952914 -0.000000000343 -615.080534952972 -0.000000000058 -615.080534952997 -0.000000000025 -615.080534953 16 6.128930684963e+02 -3.223560580580e+03 1.099357890219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.80790080e-01 -8.41734284e-01 1.43585275e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.025952577 0.024226100 0.000004820 -0.000557297 0.013679282 -0.000051297 -0.005823726 -0.003243078 0.000012719 -0.006103930 -0.008570149 0.000010043 0.007291434 -0.009981970 -0.000003307 0.003731206 -0.005231555 0.000012058 -0.014545647 -0.012234464 0.000000899 0.009688381 0.008778184 -0.000021252 -0.001431883 -0.006448766 0.000003180 -0.007166252 0.011932375 0.000004182 -0.008192960 -0.004328802 -0.000011546 0.006898022 0.013770042 0.000011799 -0.014881714 0.003795832 0.000004453 -0.009545340 0.003351515 -0.000019393 0.019086381 -0.007395653 0.000033873 0.000996270 -0.009696091 0.002866473 0.000987744 -0.009681348 -0.002832771 0.006525686 -0.004097668 -0.000001114 -0.002215146 0.006475103 0.000000970 -0.001671782 -0.007765393 0.000000186 0.001905386 0.007256207 -0.000000357 0.005976657 0.001882787 0.000001698 -0.006341716 -0.001224583 0.000002043 -0.005011287 0.003762515 0.000006024 -0.005083125 -0.006764937 0.003965042 0.004619044 0.004538399 -0.000004941 -0.005086984 -0.006783885 -0.003994485 0.025952577 0.007383528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -615.092578248101 -615.092620685313 -0.000042437212 -615.092616263363 0.000004421950 -615.092637168646 -0.000020905283 -615.092733837885 -0.000096669238 -615.092733440023 0.000000397862 -615.092734095487 -0.000000655464 -615.092734127846 -0.000000032359 -615.092734146118 -0.000000018272 -615.092734146266 -0.000000000147 -615.092734146302 -0.000000000036 -615.092734146305 -0.000000000003 -615.092734146 12 6.119298224810e+02 -3.192188824299e+03 1.084271141439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699393. IVT= 111868 IEndB= 111868 NGot= 2818572288 MDV= 2702552496 LenX= 2702552496 LenY= 2702521779 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 V V V V V V V V V -18.791941 -9.963399 -9.951492 -9.913533 -9.908667 -9.907898 -9.906845 -9.905643 -9.905563 -9.903812 -9.901621 -9.901352 -9.900773 -9.900706 -9.900502 -0.968288 -0.804170 -0.763539 -0.723840 -0.691707 -0.672223 -0.662517 -0.625327 -0.618935 -0.563640 -0.529468 -0.521556 -0.513663 -0.469840 -0.459023 -0.434846 -0.413994 -0.413211 -0.400662 -0.398280 -0.390359 -0.384275 -0.370173 -0.357828 -0.355663 -0.332013 -0.331917 -0.316832 -0.309728 -0.299318 -0.289107 -0.279393 -0.276751 -0.229505 -0.224176 -0.215303 -0.176540 -0.052379 -0.041874 -0.025009 0.008622 0.044368 0.079848 0.082790 0.091794 0.098364 0.114878 0.123834 0.130264 0.134108 0.141056 0.144707 0.148661 0.165786 0.174195 0.180662 0.184547 0.190309 0.203904 0.213997 0.220165 0.230290 0.233201 0.235520 0.244060 0.262987 0.266592 0.280344 0.288995 0.294777 0.300963 0.301766 0.303466 0.318493 0.334270 0.335806 0.343598 0.348079 0.356657 0.367417 0.367855 0.384835 0.385461 0.395513 0.398512 0.402795 0.406340 0.412882 0.420454 0.421680 0.442399 0.449646 0.450798 0.458240 0.478305 0.478514 0.482873 0.524700 0.526087 0.535229 0.542014 0.545644 0.581095 0.602322 0.616143 0.624949 0.639632 0.653797 0.682429 0.712170 0.729735 0.750891 0.772629 0.791300 0.801804 0.823035 0.848652 0.878546 0.923396 0.934018 0.940963 0.951989 0.976513 0.993294 1.011280 1.014076 1.030062 1.044882 1.084724 1.102532 1.113089 1.143332 1.160271 1.167168 1.199399 1.207920 1.226851 1.260724 1.283242 1.371470 1.416481 1.464249 1.468279 1.790701 22.270940 22.451750 22.511673 22.529492 22.579982 22.594815 22.620261 22.652593 22.671713 22.711521 22.739219 22.747172 22.794948 22.823411 41.560441 29.116395 15.957117 15.958315 15.953136 15.955824 15.953157 15.952558 15.953037 15.954879 15.952372 15.954742 15.955935 15.954739 15.956367 15.955101 2.540196 1.465685 1.526203 1.527735 1.610964 1.621143 1.645999 1.629938 1.629941 1.493562 1.545505 1.463853 1.495221 1.399326 1.243816 1.359084 1.395969 1.148560 1.252009 0.909165 1.348952 1.296470 1.337035 1.400905 1.365375 1.549872 1.081396 0.996777 1.467488 1.650250 1.446889 1.369178 1.972199 1.421808 1.157755 1.167894 1.547118 1.497302 1.334297 1.467392 1.600522 1.868829 1.090031 1.621999 1.193392 1.206183 1.218334 1.180705 1.131606 1.102063 1.851279 1.343303 1.346332 1.185224 1.244769 1.403484 1.396521 1.340046 1.619035 1.153237 1.678986 1.106995 1.255273 1.474329 1.207107 1.540306 1.202749 1.319796 1.739874 1.293038 1.821918 1.806271 1.155644 2.342892 1.363619 1.481807 1.211537 1.379505 1.708082 2.132997 1.608224 1.477862 1.709682 1.546739 2.066168 2.226656 1.357453 2.069254 1.885656 2.335887 2.159780 2.461849 1.519208 1.936960 2.134754 1.457834 1.439087 1.561012 1.951627 1.968352 2.260723 1.555480 2.301269 2.332329 3.171617 2.052911 3.139495 2.793373 2.561911 2.233724 2.618838 2.470244 2.699016 2.749351 2.513752 2.384744 2.306462 2.855603 2.907997 2.915440 2.892831 2.853498 2.927445 2.899830 2.958374 2.809135 2.840687 2.495969 2.667110 2.601864 3.028015 2.589351 2.679370 2.856013 2.842108 2.735193 3.025511 2.904339 2.763450 2.891493 2.890991 2.927110 2.879333 5.381720 57.411077 57.406904 57.391369 57.410620 57.407597 57.400786 57.410019 57.414035 57.396456 57.390343 57.394721 57.401996 57.385868 57.382463 105.841609 6.119298224810D+02 PT619.600S 2017-04-22T19:30:45.000+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 24 25 26 27 O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.233847 -0.695062 0.307438 0.188226 0.279292 0.183386 -0.622084 -0.390165 -0.435237 -0.412154 0.348716 -0.370870 -0.244920 -0.244334 -0.562707 0.246537 0.246507 0.267491 0.247842 0.247695 0.243533 0.249657 0.228222 0.227915 0.223615 0.251665 0.223642 0.00000 -9.90790 -9.90685 -9.90564 -9.90556 -9.90381 -9.90162 -9.90135 -9.90077 -9.90071 -9.90050 -0.96829 -0.80417 -0.76354 -0.72384 -0.69171 -0.67222 -0.66252 -0.62533 -0.61893 -0.56364 -0.52947 -0.52156 -0.51366 -0.46984 -0.45902 -0.43485 -0.41399 -0.41321 -0.40066 -0.39828 -0.39036 -0.38427 -0.37017 -0.35783 -0.35566 -0.33201 -0.33192 -0.31683 -0.30973 -0.29932 -0.28911 -0.27939 -0.27675 -0.22951 -0.22418 -0.21530 -0.17654 -0.05238 -0.04187 -0.02501 0.00862 0.04437 0.07985 0.08279 0.09179 0.09836 0.11488 0.12383 0.13026 0.13411 0.14106 0.14471 0.14866 0.16579 0.17419 0.18066 0.18455 0.19031 0.20390 0.21400 0.22016 0.23029 0.23320 0.23552 0.24406 0.26299 0.26659 0.28034 0.28899 0.29478 0.30096 0.30177 0.30347 0.31849 0.33427 0.33581 0.34360 0.34808 0.35666 0.36742 0.36786 0.38483 0.38546 0.39551 0.39851 0.40280 0.40634 0.41288 0.42045 0.42168 0.44240 0.44965 0.45080 0.45824 0.47830 0.47851 0.48287 0.52470 0.52609 0.53523 0.54201 0.54564 0.58110 0.60232 0.61614 0.62495 0.63963 0.65380 0.68243 0.71217 0.72974 0.75089 0.77263 0.79130 0.80180 0.82303 0.84865 0.87855 0.92340 0.93402 0.94096 0.95199 0.97651 0.99329 1.01128 1.01408 1.03006 1.04488 1.08472 1.10253 1.11309 1.14333 1.16027 1.16717 1.19940 1.20792 1.22685 1.26072 1.28324 1.37147 1.41648 1.46425 1.46828 1.79070 22.27094 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27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13233 0.85937 0.94501 0.90078 1.01702 1.10234 1.31183 0.23008 0.28465 0.48065 1.17421 0.81413 0.72041 0.69063 0.85982 0.91004 0.92903 0.19161 0.16114 0.24599 1.17439 0.81371 0.75227 0.44562 0.91884 0.90061 0.76002 -0.10946 -0.17617 0.20533 1.17432 0.81375 0.75016 0.46616 0.90536 0.91852 0.79631 -0.06083 -0.15972 0.22332 1.17439 0.81377 0.75353 0.42570 0.91575 0.90052 0.76693 -0.08413 -0.15124 0.21240 1.17436 0.81373 0.75406 0.45407 0.91231 0.92072 0.77380 -0.06354 -0.14814 0.22086 1.17426 0.81399 0.73827 0.58343 0.91855 0.92066 0.81429 0.11240 0.21391 0.28914 1.17437 0.81404 0.74955 0.54605 0.91703 0.93875 0.76123 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0.000167262 0.000000660 0.000340417 0.000099060 0.000000067 0.000102100 0.000070490 -0.000000673 -0.000028376 0.000117292 -0.000000584 0.000100717 -0.000076411 -0.000000542 -0.001393125 -0.000603805 0.000000095 -0.000061422 0.000264937 -0.000000207 0.000058364 -0.000031499 0.000000011 -0.000044198 0.000060967 -0.000000319 0.000599181 -0.001707682 -0.000000015 0.000035900 -0.000250169 -0.000108631 0.000035909 -0.000250766 0.000108741 -0.000191688 0.000190373 -0.000000517 -0.000083265 -0.000149474 0.000000144 0.000004589 0.000097574 0.000000224 0.000003113 -0.000098630 0.000000301 0.000102796 -0.000117367 -0.000000008 0.000055269 0.000020797 -0.000000030 0.000020701 -0.000039875 -0.000000018 0.000002008 0.000262012 -0.000067578 -0.000193237 0.000214894 -0.000000034 0.000002314 0.000262226 0.000067741 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,10,12,8,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000017301 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:15,13,14,9,10,12,8,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27180.inp" -scrdir="/scratch/" chk=000017301-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 000017301 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001712 0.000357 0.009164 0.002585 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.153087e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.8951469243 174 408 174 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,10,12,8,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.130453 0.000000 3.745446 1.526396 0.000000 4.220235 2.418142 1.425626 0.000000 6.113992 1.526763 2.387282 2.357636 0.000000 5.677603 2.420622 2.357445 1.474498 1.429518 0.000000 2.496606 2.644274 1.406593 2.469486 3.771997 3.697474 0.000000 3.689131 3.756927 2.458148 1.415395 3.748609 2.634354 2.861682 0.000000 7.512131 2.652235 3.773195 3.691966 1.405105 2.462443 5.133937 5.032083 0.000000 6.802468 3.760559 3.744404 2.628797 2.466295 1.413175 5.033786 3.340119 2.859323 0.000000 1.403643 3.894475 2.426420 2.820607 4.752317 4.274200 1.420981 2.454467 6.156212 5.419657 0.000000 2.381615 4.325675 2.814576 2.436811 4.743359 3.864348 2.471747 1.407379 6.113800 4.725812 1.421202 0.000000 8.391123 3.903988 4.756329 4.274751 2.433265 2.820933 6.161128 5.425909 1.418989 2.461546 6.995194 6.685241 0.000000 8.082285 4.329002 4.741935 3.862546 2.818400 2.434826 6.116828 4.732026 2.461827 1.414814 6.683093 6.099035 1.417223 0.000000 1.460567 5.416087 4.288460 5.131658 6.651034 6.504406 2.883792 4.903244 7.995608 7.760425 2.451161 3.722476 9.044549 8.939138 0.000000 5.440622 1.107771 2.194311 3.180572 2.193968 3.182879 3.011466 4.447757 3.021813 4.452084 4.319913 4.897804 4.330422 4.901609 5.550874 0.000000 5.440634 1.107773 2.194304 3.180553 2.193964 3.182862 3.011478 4.447745 3.021828 4.452074 4.319920 4.897802 4.330436 4.901612 5.550886 1.779052 0.000000 2.788439 2.926468 2.177018 3.461286 4.310570 4.532508 1.094819 3.956486 5.569631 5.920698 2.198762 3.469397 6.743791 6.887263 2.581766 3.043729 3.043763 0.000000 4.550085 4.609530 3.459284 2.191819 4.291102 2.961176 3.957335 1.095712 5.421400 3.185446 3.444015 2.168734 5.537125 4.593298 5.859173 5.319424 5.319408 5.052151 0.000000 8.048838 2.948301 4.326462 4.537744 2.181226 3.461535 5.583045 5.928521 1.096595 3.955893 6.752836 6.896791 2.186033 3.454561 8.356002 3.069088 3.069112 5.823021 6.415120 0.000000 6.841959 4.608685 4.280545 2.950870 3.465618 2.188891 5.417951 3.179190 3.955436 1.096130 5.524268 4.578970 3.453723 2.182636 7.952990 5.319347 5.319331 6.404362 2.672395 5.051990 0.000000 2.548384 5.419705 3.908201 3.440508 5.784126 4.801390 3.447029 2.187280 7.132420 5.491996 2.164683 1.094244 7.608607 6.898262 4.006455 5.974697 5.974695 4.354050 2.518815 7.952288 5.160526 0.000000 9.464649 4.820457 5.795371 5.369120 3.427751 3.916811 7.193285 6.516176 2.182381 3.449574 8.072942 7.781144 1.095927 2.179063 10.075751 5.144784 5.144805 7.716245 6.589116 2.515154 4.351993 8.700705 0.000000 8.979146 5.423971 5.775518 4.787294 3.914396 3.430078 7.127382 5.480432 3.450202 2.177444 7.593280 6.880305 2.177524 1.096066 9.909638 5.981826 5.981831 7.937814 5.153180 4.353283 2.509980 7.585320 2.500494 0.000000 2.132656 5.187673 4.217546 5.190895 6.489547 6.479528 2.870593 5.140992 7.785199 7.778154 2.778421 4.097444 8.892995 8.886668 1.108346 5.103563 5.409552 2.375002 6.137911 8.069767 8.056191 4.510668 9.893604 9.884803 0.000000 2.048256 6.514454 5.355183 6.109732 7.729903 7.518682 3.957939 5.723091 9.083919 8.732034 3.329831 4.429423 10.109332 9.951144 1.100185 6.637676 6.637682 3.675224 6.598106 9.455750 8.849064 4.471240 11.149700 10.897012 1.804041 0.000000 2.132656 5.187632 4.217502 5.190851 6.489509 6.479488 2.870558 5.140956 7.785169 7.778120 2.778395 4.097418 8.892970 8.886641 1.108346 5.409495 5.103535 2.374985 6.137878 8.069740 8.056156 4.510652 9.893583 9.884780 1.808117 1.804042 0.000000 C14H12O 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 0 0 0 184.14919999999995 AuxInfo=1/0/N:15,13,14,9,10,12,8,2,7,5,3,11,6,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27OCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s3;s2;s4s5;s3;s4;s5;s6;s1s7;s8s11;s9;s10s13;s1;s2;s2;s7;s8;s9;s10;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8993680 0.3190681 0.2741388 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= 6555 NPrTT= 33762 LenC2= 6007 LenP2D= 20529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.40D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -614.897405025352 -614.970945510202 -0.073540484851 -615.073994245075 -0.103048734873 -615.080557143099 -0.006562898024 -615.091885875269 -0.011328732170 -615.092603867372 -0.000717992103 -615.092630847529 -0.000026980158 -615.092645475560 -0.000014628031 -615.092718606471 -0.000073130910 -615.092718079863 0.000000526607 -615.092718875215 -0.000000795352 -615.092718899972 -0.000000024757 -615.092718916096 -0.000000016124 -615.092718916597 -0.000000000501 -615.092718916647 -0.000000000049 -615.092718916653 -0.000000000006 -615.092718917 16 6.119299007372e+02 -3.192188985850e+03 1.084271219272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 2818572288 MDV= 2702552208 LenX= 2702552208 LenY= 2702521491 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595599. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.55D-15 1.19D-09 XBig12= 6.71D+02 2.14D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.55D-15 1.19D-09 XBig12= 1.30D+02 2.29D+00. 81 vectors produced by pass 2 Test12= 7.55D-15 1.19D-09 XBig12= 7.95D-01 9.37D-02. 81 vectors produced by pass 3 Test12= 7.55D-15 1.19D-09 XBig12= 3.89D-04 1.75D-03. 63 vectors produced by pass 4 Test12= 7.55D-15 1.19D-09 XBig12= 5.17D-08 1.62D-05. 12 vectors produced by pass 5 Test12= 7.55D-15 1.19D-09 XBig12= 6.24D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 7.55D-15 1.19D-09 XBig12= 2.87D-15 8.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.762 0.441 153.901 -0.001 0.001 68.229 479.247 -6.794 334.894 -0.002 0.001 105.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT935.500S 2017-04-22T19:32:44.000+02:00 -18.79194 -9.96340 -9.95149 -9.91353 -9.90867 -9.90790 -9.90684 -9.90564 -9.90556 -9.90381 -9.90162 -9.90135 -9.90077 -9.90070 -9.90050 -0.96829 -0.80417 -0.76354 -0.72384 -0.69171 -0.67222 -0.66252 -0.62533 -0.61893 -0.56364 -0.52947 -0.52155 -0.51366 -0.46984 -0.45902 -0.43485 -0.41399 -0.41321 -0.40066 -0.39828 -0.39036 -0.38427 -0.37017 -0.35783 -0.35566 -0.33201 -0.33192 -0.31683 -0.30973 -0.29932 -0.28911 -0.27939 -0.27675 -0.22951 -0.22418 -0.21530 -0.17654 -0.05238 -0.04187 -0.02501 0.00862 0.04437 0.07985 0.08279 0.09180 0.09836 0.11488 0.12384 0.13026 0.13411 0.14106 0.14471 0.14866 0.16579 0.17420 0.18066 0.18455 0.19031 0.20390 0.21400 0.22017 0.23029 0.23320 0.23552 0.24406 0.26299 0.26659 0.28035 0.28900 0.29479 0.30097 0.30177 0.30348 0.31849 0.33427 0.33580 0.34359 0.34808 0.35666 0.36742 0.36785 0.38484 0.38547 0.39550 0.39851 0.40280 0.40634 0.41288 0.42046 0.42169 0.44240 0.44965 0.45080 0.45824 0.47830 0.47853 0.48288 0.52469 0.52609 0.53523 0.54202 0.54565 0.58109 0.60232 0.61614 0.62494 0.63963 0.65379 0.68243 0.71217 0.72973 0.75089 0.77263 0.79130 0.80180 0.82303 0.84865 0.87854 0.92339 0.93402 0.94096 0.95199 0.97652 0.99329 1.01129 1.01408 1.03007 1.04488 1.08473 1.10253 1.11309 1.14334 1.16028 1.16716 1.19940 1.20792 1.22685 1.26072 1.28324 1.37147 1.41648 1.46425 1.46828 1.79070 22.27094 22.45175 22.51167 22.52949 22.57998 22.59482 22.62026 22.65259 22.67172 22.71152 22.73922 22.74717 22.79495 22.82341 41.56044 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 25 26 27 O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.264044 -0.697063 0.314836 0.172675 0.272462 0.187731 -0.578916 -0.374192 -0.423454 -0.401024 0.330695 -0.365800 -0.240592 -0.233903 -0.536654 0.242827 0.242827 0.253321 0.240187 0.238868 0.236962 0.249414 0.223584 0.223706 0.220069 0.245410 0.220070 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 O C C C C C C C C C C C C C C -0.264044 -0.211410 0.314836 0.172675 0.272462 0.187731 -0.325594 -0.134005 -0.184586 -0.164062 0.330695 -0.116386 -0.017009 -0.010197 0.148894 0.00000 -3.20517404e-01 -8.41893676e-01 -8.80943221e-06 2.60761512e+02 4.41111387e-01 1.53901073e+02 -9.92367905e-04 5.81050599e-04 6.82285811e+01 -3.9790 0.0002 0.0005 0.0007 3.6061 11.6797 57.1513 101.0920 144.4472 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 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|A|A|A|A|A|A|A|A|A 57.1213 101.0769 144.4464 149.9825 188.6858 231.2813 237.8314 251.3106 344.1679 372.0589 422.7278 436.4110 439.0478 505.9991 512.6772 537.3570 571.0495 588.6983 639.3018 701.2974 706.2401 739.8482 745.7257 775.5472 819.4256 830.3720 848.4119 870.2769 900.5987 931.0685 955.5058 965.3654 983.5015 986.8132 1006.0141 1025.4988 1091.7204 1111.8386 1114.6817 1130.0606 1146.9487 1158.4609 1168.1772 1185.0150 1199.7208 1217.4263 1268.3295 1288.2684 1307.8679 1375.6694 1390.1149 1424.5469 1430.2556 1444.7096 1455.8847 1463.2255 1466.7396 1474.9873 1489.7467 1590.4862 1591.4528 1620.6174 1623.0278 2952.6788 2981.7631 3027.4184 3037.0480 3118.1417 3120.1584 3125.3102 3133.4374 3139.6814 3144.4742 3158.8447 3168.1036 3.8639 3.9791 3.6969 4.0659 2.2157 3.8332 2.1722 1.4555 4.4375 6.3663 2.7153 2.8323 4.3451 3.2860 3.8947 5.9778 5.9614 3.0090 6.4763 5.4480 3.0345 1.6362 5.6401 2.0704 4.5796 1.4698 1.4894 1.3525 4.1752 1.6315 1.4111 1.7949 1.3262 5.8953 4.8054 2.1657 2.1327 1.6604 1.2608 1.1480 1.4210 1.4457 1.1427 1.7066 1.8573 2.3448 2.4523 1.5484 2.0692 7.3199 3.7950 1.2374 1.4749 2.7494 2.0559 2.4490 1.0494 1.1668 3.1833 6.5490 8.0215 7.3070 7.1023 1.0336 1.0604 1.0996 1.1035 1.0855 1.0987 1.0892 1.0894 1.0944 1.0910 1.1002 1.0954 0.0074 0.0240 0.0454 0.0539 0.0465 0.1208 0.0724 0.0542 0.3097 0.5192 0.2859 0.3178 0.4935 0.4957 0.6031 1.0170 1.1454 0.6144 1.5595 1.5787 0.8918 0.5277 1.8480 0.7337 1.8117 0.5971 0.6316 0.6035 1.9952 0.8333 0.7591 0.9856 0.7558 3.3824 2.8654 1.3419 1.4976 1.2093 0.9230 0.8638 1.1014 1.1431 0.9187 1.4120 1.5750 2.0476 2.3243 1.5141 2.0853 8.1618 4.3208 1.4795 1.7776 3.3810 2.5675 3.0894 1.3302 1.4956 4.1625 9.7607 11.9700 11.3071 11.0230 5.3092 5.5550 5.9381 5.9969 6.2182 6.3021 6.2683 6.3021 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