Gaussian 09 GINC-KIMIK2033 CBGUSER 000078502 EM64L-G09RevD.01 13-Jun-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 156.09779999999995 0 1 AuxInfo=1/0/N:8,11,9,12,7,6,10,5,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;s3;s5;s5;s6;s6;s4s7;s8s10;s3s9;s7;s8;s3;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7676.inp" -scrdir="/scratch/" chk=000078502.chk nprocshared=4 mem=7GB #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 000078502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 4 4 5 12 15 10 6 7 8 9 10 13 11 14 12 16 11 17 18 1.2544 1.2544 1.3768 1.369 1.0106 1.4209 1.3966 1.3995 1.4089 1.423 1.3977 1.0854 1.3998 1.0862 1.3758 1.0814 1.3935 1.0877 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 1 1 2 3 3 6 5 5 8 5 5 10 6 6 11 6 6 12 4 4 7 8 8 10 3 3 9 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 12 15 15 2 10 10 6 7 7 8 9 9 10 13 13 11 14 14 12 16 16 7 11 11 10 17 17 9 18 18 110.1738 124.8611 124.9652 122.0978 118.9522 118.95 107.1122 130.2253 122.6624 118.7758 107.0645 134.1597 117.5428 119.6436 122.8136 119.1953 120.7612 120.0435 107.7147 126.8746 125.4107 119.3757 119.5744 121.0499 120.7737 117.3679 121.8584 107.9348 120.6109 131.4543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 15 5 5 15 15 1 1 2 2 3 3 7 7 3 3 6 6 5 5 9 9 5 5 8 8 5 5 13 13 6 6 14 14 6 6 16 16 4 4 7 7 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 12 12 12 12 10 10 10 10 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 11 11 11 11 6 7 6 7 9 18 9 18 7 11 7 11 8 9 8 9 10 13 10 13 11 14 11 14 12 16 12 16 4 11 4 11 10 17 10 17 3 18 3 18 8 17 8 17 -0.023 179.9742 179.9805 -0.0224 -0.0158 -179.9859 179.9808 0.0107 179.9234 -0.0026 -0.0906 179.9834 -179.9736 0.0513 0.029 -179.9462 179.9979 0.0139 -0.0053 -179.9893 -0.0373 -179.9998 179.9296 -0.0329 -0.0614 179.986 179.969 0.0163 -179.9346 -0.0097 0.0489 179.9737 0.0234 179.9999 179.9861 -0.0373 0.0476 -179.9868 -179.9989 -0.0333 179.9253 -0.0502 0.0006 -179.9749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3358 LenP2D= 12216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.93D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01415 0.01919 0.01949 0.02004 0.02030 0.02042 0.02054 0.02082 0.02101 0.02107 0.02126 0.02144 0.02159 0.02287 0.09782 0.11513 0.15788 0.16000 0.16000 0.16013 0.16027 0.22024 0.22490 0.23624 0.23872 0.24285 0.25001 0.25046 0.28341 0.35056 0.35240 0.35299 0.35812 0.36087 0.38282 0.39323 0.41338 0.42087 0.43976 0.45210 0.45768 0.45972 0.46761 0.48603 0.49637 0.51020 0.73377 0.81560 RFO step: Lambda=-3.10300030D-07. 1 2 0.00030861 0.00000011 0.00000255 0.00000254 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.44480 2.44870 2.64608 2.64229 1.92360 2.78805 2.73225 2.65408 2.68916 2.72569 2.66566 2.06600 2.64853 2.06848 2.64018 2.05604 2.69573 2.06455 2.05705 1.90463 2.18745 2.19110 2.15621 2.06329 2.06368 1.87022 2.27015 2.14282 2.07443 1.86844 2.34032 2.02557 2.16652 2.09110 2.08409 2.10232 2.09677 1.87104 2.21757 2.19457 2.05972 2.07327 2.15020 2.08927 2.12600 2.06791 1.91044 2.11122 2.26152 0.00004 3.14159 3.14159 -0.00005 -0.00003 3.14158 -3.14158 0.00003 -3.14129 0.00031 -0.00062 3.14097 3.14156 -0.00004 0.00001 -3.14159 -3.14156 0.00002 -0.00002 3.14156 0.00000 3.14159 -3.14158 0.00001 0.00002 -3.14157 -3.14158 0.00001 -3.14158 0.00002 0.00003 -3.14156 0.00000 3.14157 -3.14159 -0.00002 0.00000 3.14158 -3.14159 -0.00002 3.14159 0.00001 -0.00001 -3.14158 0.00002 0.00012 0.00008 0.00008 0.00002 0.00016 0.00008 0.00001 0.00006 0.00011 0.00007 0.00003 -0.00001 0.00002 0.00008 0.00001 0.00008 0.00002 0.00004 0.00004 -0.00003 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00007 -0.00005 0.00006 0.00000 -0.00006 -0.00002 0.00009 -0.00007 -0.00001 -0.00003 0.00004 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00006 -0.00005 0.00007 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00005 0.00005 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 0.00025 0.00024 0.00007 0.00006 0.00003 0.00021 0.00018 -0.00010 0.00001 -0.00005 -0.00006 0.00003 -0.00009 0.00003 -0.00004 0.00003 0.00004 0.00002 0.00000 -0.00011 0.00008 0.00002 0.00008 0.00000 -0.00012 0.00003 -0.00007 0.00004 -0.00002 -0.00004 0.00006 -0.00018 0.00039 -0.00021 0.00006 0.00000 -0.00006 0.00002 -0.00001 -0.00001 -0.00016 -0.00012 0.00028 -0.00018 0.00048 -0.00030 0.00009 0.00002 -0.00011 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00040 -0.00040 0.00040 0.00040 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00016 0.00000 0.00008 0.00005 0.00000 0.00028 0.00002 0.00010 0.00008 0.00024 0.00020 0.00003 0.00004 0.00002 0.00015 -0.00001 0.00013 0.00003 0.00010 0.00028 -0.00023 -0.00006 0.00003 -0.00005 0.00002 -0.00016 0.00038 -0.00022 0.00029 0.00004 -0.00033 0.00000 0.00041 -0.00041 -0.00008 -0.00027 0.00034 0.00006 -0.00003 -0.00003 -0.00006 -0.00008 0.00014 -0.00012 0.00022 -0.00009 -0.00022 0.00017 0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00012 0.00012 0.00002 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00024 0.00015 0.00011 0.00003 0.00049 0.00020 0.00000 0.00009 0.00019 0.00014 0.00006 -0.00006 0.00006 0.00011 0.00002 0.00017 0.00005 0.00010 0.00018 -0.00014 -0.00003 0.00013 -0.00003 -0.00009 -0.00013 0.00031 -0.00018 0.00027 0.00000 -0.00027 -0.00018 0.00080 -0.00062 -0.00002 -0.00027 0.00029 0.00008 -0.00004 -0.00004 -0.00022 -0.00020 0.00042 -0.00031 0.00070 -0.00039 -0.00013 0.00019 -0.00006 -0.00006 -0.00001 -0.00003 0.00002 0.00004 0.00002 0.00000 -0.00001 -0.00040 -0.00040 0.00052 0.00052 0.00004 0.00006 -0.00001 0.00001 -0.00005 -0.00003 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 2.44490 2.44894 2.64623 2.64240 1.92363 2.78854 2.73245 2.65408 2.68925 2.72588 2.66580 2.06606 2.64848 2.06853 2.64029 2.05606 2.69590 2.06460 2.05715 1.90481 2.18731 2.19106 2.15634 2.06326 2.06359 1.87010 2.27045 2.14264 2.07469 1.86844 2.34005 2.02538 2.16732 2.09048 2.08407 2.10206 2.09706 1.87112 2.21753 2.19453 2.05949 2.07307 2.15062 2.08897 2.12670 2.06752 1.91031 2.11141 2.26146 -0.00002 3.14158 3.14156 -0.00003 0.00001 -3.14158 -3.14157 0.00002 3.14150 -0.00009 -0.00010 3.14149 -3.14159 0.00002 0.00001 -3.14158 3.14158 -0.00001 -0.00001 3.14158 0.00000 -3.14158 3.14158 0.00000 -0.00001 3.14159 -3.14159 0.00001 -3.14158 0.00001 0.00001 -3.14159 -0.00001 3.14158 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000042 0.001785 0.000309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.314340e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 12 4 4 5 12 15 10 6 7 8 9 10 13 11 14 12 16 11 17 18 1.2937 1.2958 1.4002 1.3982 1.0179 1.4754 1.4458 1.4045 1.423 1.4424 1.4106 1.0933 1.4015 1.0946 1.3971 1.088 1.4265 1.0925 1.0885 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 12 1 1 2 3 3 6 5 5 8 5 5 10 6 6 11 6 6 12 4 4 7 8 8 10 3 3 9 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 12 15 15 2 10 10 6 7 7 8 9 9 10 13 13 11 14 14 12 16 16 7 11 11 10 17 17 9 18 18 109.1275 125.3319 125.5406 123.542 118.218 118.2401 107.1559 130.0697 122.7744 118.8558 107.0539 134.0903 116.0564 124.1324 119.8113 119.4096 120.4542 120.1362 107.2028 127.0576 125.7396 118.0131 118.7896 123.1973 119.7066 121.8108 118.4826 109.46 120.9643 129.5757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 12 12 15 15 5 5 15 15 1 1 2 2 3 3 7 7 3 3 6 6 5 5 9 9 5 5 8 8 5 5 13 13 6 6 14 14 6 6 16 16 4 4 7 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 12 12 12 12 10 10 10 10 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 11 11 11 6 7 6 7 9 18 9 18 7 11 7 11 8 9 8 9 10 13 10 13 11 14 11 14 12 16 12 16 4 11 4 11 10 17 10 17 3 18 3 18 8 17 8 0.0025 179.9999 179.9999 -0.0028 -0.0017 -180.0007 -179.999 0.002 180.0175 0.0176 -0.0357 179.9644 -180.0017 -0.0024 0.0007 -180.0 180.0019 0.001 -0.0011 179.998 0.0 -180.0003 180.0009 0.0006 0.0014 180.0014 -179.9995 0.0006 -179.999 0.0009 0.0019 -179.9982 -0.0001 179.9988 180.0001 -0.0009 0.0002 -180.0009 180.0001 -0.001 179.9996 0.0006 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09779999999995 AuxInfo=1/0/N:8,11,9,12,7,6,10,5,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;s3;s5;s5;s6;s6;s4s7;s8s10;s3s9;s7;s8;s3;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.195223 0.000000 6.016066 5.153044 0.000000 1.254354 1.254377 4.941998 0.000000 4.697806 4.113167 1.376763 3.696431 0.000000 4.945719 4.957223 2.231020 4.221104 1.396585 0.000000 3.567419 2.716393 2.518435 2.433330 1.399463 2.453275 0.000000 4.117884 4.733560 3.557583 3.721294 2.414534 1.408933 2.830666 0.000000 6.368465 6.259762 2.219717 5.611878 2.267549 1.423010 3.611939 2.608363 0.000000 2.306072 2.306066 3.722900 1.420911 2.391898 2.800234 1.397732 2.428462 4.193920 0.000000 2.718311 3.565149 4.121620 2.432180 2.764024 2.422500 2.429997 1.399780 3.812567 1.393539 0.000000 6.891915 6.332424 1.369019 5.941902 2.251603 2.260378 3.621640 3.655016 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2.172201 3.474287 4.238286 0.000000 4.833808 5.792143 4.481692 4.664534 3.470234 2.191385 3.988223 1.094590 2.982858 3.441255 2.168613 4.261794 5.080525 0.000000 6.542195 5.298619 1.017926 5.343534 2.155333 3.275199 2.903319 4.556340 3.260762 4.262752 4.946044 2.155443 2.901118 5.461014 0.000000 7.177794 7.301865 3.329986 6.538185 3.380180 2.270593 4.682985 3.091995 1.088008 5.066175 4.448514 2.216188 5.591025 3.046560 4.272456 0.000000 2.413873 3.966755 5.279414 2.678808 3.900597 3.444215 3.461232 2.184527 4.795440 2.171408 1.092513 5.702764 4.340014 2.527038 6.030519 5.265212 0.000000 8.047046 7.356800 2.169378 7.044538 3.306601 3.354243 4.638172 4.745431 2.252713 5.673720 5.741147 1.088542 5.093114 5.226546 2.552167 2.726498 6.785429 0.000000 2.5487683 0.5898319 0.4789858 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3347 LenP2D= 12142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.49D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -567.317135740094 -567.421337681224 -0.104201941130 -567.572969647729 -0.151631966505 -567.543248847525 0.029720800204 -567.563548431789 -0.020299584264 -567.607556980362 -0.044008548572 -567.610364098948 -0.002807118586 -567.610529817090 -0.000165718142 -567.610559843565 -0.000030026475 -567.610560709013 -0.000000865447 -567.610531875623 0.000028833390 -567.610531895222 -0.000000019599 -567.610531969120 -0.000000073898 -567.610531979288 -0.000000010168 -567.610532039355 -0.000000060067 -567.610532041497 -0.000000002141 -567.610532041537 -0.000000000040 -567.610532041561 -0.000000000025 -567.610532042 18 5.659331980959e+02 -2.621146161878e+03 8.398561577955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.80340351e+00 4.10520331e-01 -7.92980107e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.031129391 -0.043263645 -0.000056637 -0.009490471 0.054326507 0.000012897 -0.005387269 0.032024964 -0.000014424 0.003870644 -0.000755211 0.000081755 -0.022116523 0.018442148 -0.000020903 0.004590852 -0.029263769 0.000082571 0.008378904 0.014301180 -0.000014053 -0.005256784 -0.002280534 0.000082940 0.015174136 -0.024084471 -0.000104106 0.022250526 0.008089806 -0.000069167 0.011176433 -0.033429745 -0.000045254 0.014071044 0.002805492 0.000064947 -0.007886716 0.003829706 0.000004955 0.001254654 -0.005356123 -0.000009004 -0.000425012 0.006897251 0.000000998 0.002537773 -0.004101910 -0.000001416 -0.007065362 0.002008567 0.000005795 0.005452563 -0.000190213 -0.000001895 0.054326507 0.014936745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -567.623067019740 -567.623431583548 -0.000364563808 -567.623387072921 0.000044510627 -567.623443208365 -0.000056135444 -567.623442899152 0.000000309212 -567.623445614819 -0.000002715667 -567.623417419012 0.000028195807 -567.623417530870 -0.000000111858 -567.623417474056 0.000000056814 -567.623417539184 -0.000000065128 -567.623417558695 -0.000000019510 -567.623417559475 -0.000000000781 -567.623417559616 -0.000000000141 -567.623417559634 -0.000000000018 -567.623417559633 0.000000000001 -567.623417560 15 5.650617725200e+02 -2.598442131421e+03 8.291220468955e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -18.788353 -18.787608 -14.199609 -14.072454 -9.968702 -9.968681 -9.964959 -9.939254 -9.935088 -9.928629 -9.925991 -9.919743 -1.096295 -0.940430 -0.926845 -0.805348 -0.748737 -0.713728 -0.696860 -0.634121 -0.592294 -0.559307 -0.537245 -0.513578 -0.475685 -0.457091 -0.455295 -0.439222 -0.417846 -0.414893 -0.403625 -0.401162 -0.392265 -0.352591 -0.329420 -0.323309 -0.277626 -0.256858 -0.246856 -0.232156 -0.227013 -0.212352 -0.127468 -0.064167 -0.029880 0.000722 0.030882 0.062689 0.085815 0.096112 0.106696 0.118611 0.129387 0.137121 0.150274 0.157527 0.167825 0.186231 0.196622 0.212283 0.218410 0.247405 0.257258 0.282072 0.291485 0.302115 0.307510 0.314566 0.323353 0.335658 0.340460 0.346580 0.365383 0.365468 0.370953 0.388888 0.397103 0.399214 0.417351 0.419028 0.434628 0.448184 0.471197 0.492096 0.515409 0.534775 0.563169 0.564285 0.570439 0.587682 0.609208 0.641769 0.670507 0.684002 0.685072 0.697994 0.712988 0.742254 0.776961 0.797646 0.827561 0.861130 0.878158 0.901197 0.916271 0.953463 0.971072 1.020630 1.049231 1.066463 1.116924 1.154957 1.199959 1.293476 1.303440 1.365413 1.405838 1.465208 1.557692 1.754221 22.240384 22.455787 22.521490 22.561716 22.602085 22.687666 22.695808 22.756497 31.353436 31.469343 41.460212 41.565917 29.116923 29.117031 22.046935 22.045196 15.955002 15.954312 15.956935 15.953846 15.953827 15.955097 15.954862 15.954961 2.489659 2.815553 1.827317 1.636723 1.729111 1.816329 1.693637 1.938969 1.548823 1.540392 1.705393 1.650087 2.107364 1.691638 1.513602 1.998085 1.787636 1.444840 1.450010 1.136494 1.506849 1.489221 1.468000 1.211871 1.201051 2.424793 2.381052 1.370897 2.584856 1.405708 2.416684 1.584327 1.821478 1.604809 1.260184 2.496279 1.518131 1.846971 1.133291 1.838301 1.463995 1.619308 1.491218 1.593838 2.171917 1.562711 1.380270 2.355982 1.549791 1.264073 2.083926 1.331105 1.401017 1.413519 1.936012 2.176310 2.080476 1.468215 1.595111 1.577346 1.494738 1.842600 1.872889 2.173917 2.526884 1.468090 2.719799 1.531433 1.947711 1.994684 1.894657 1.786187 1.771162 2.580599 2.670009 2.380915 2.084301 2.809405 3.227091 2.508985 2.391024 2.602027 2.652883 2.263270 2.258738 2.311068 2.460655 2.935512 2.334376 2.689084 2.547279 2.706232 2.808128 2.870396 2.904823 2.960447 2.901824 2.826575 2.659256 2.766438 2.637827 2.912672 2.755187 3.768300 3.114931 3.805922 4.833666 5.363583 57.411584 57.400803 57.413070 57.406378 57.399044 57.390151 57.400189 57.381143 80.066688 80.072873 105.851868 105.838581 5.650617725200D+02 PT525.200S 2017-06-13T10:03:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.209546 -0.216590 -0.383087 0.028382 0.268544 0.309174 -0.494611 -0.382592 -0.387010 0.423379 -0.407693 -0.226300 0.286646 0.253149 0.319097 0.268394 0.285272 0.265394 0.00000 -9.96868 -9.96496 -9.93925 -9.93509 -9.92863 -9.92599 -9.91974 -1.09629 -0.94043 -0.92685 -0.80535 -0.74874 -0.71373 -0.69686 -0.63412 -0.59229 -0.55931 -0.53724 -0.51358 -0.47569 -0.45709 -0.45530 -0.43922 -0.41785 -0.41489 -0.40363 -0.40116 -0.39226 -0.35259 -0.32942 -0.32331 -0.27763 -0.25686 -0.24686 -0.23216 -0.22701 -0.21235 -0.12747 -0.06417 -0.02988 0.00072 0.03088 0.06269 0.08581 0.09611 0.10670 0.11861 0.12939 0.13712 0.15027 0.15753 0.16783 0.18623 0.19662 0.21228 0.21841 0.24740 0.25726 0.28207 0.29148 0.30212 0.30751 0.31457 0.32335 0.33566 0.34046 0.34658 0.36538 0.36547 0.37095 0.38889 0.39710 0.39921 0.41735 0.41903 0.43463 0.44818 0.47120 0.49210 0.51541 0.53477 0.56317 0.56429 0.57044 0.58768 0.60921 0.64177 0.67051 0.68400 0.68507 0.69799 0.71299 0.74225 0.77696 0.79765 0.82756 0.86113 0.87816 0.90120 0.91627 0.95346 0.97107 1.02063 1.04923 1.06646 1.11692 1.15496 1.19996 1.29348 1.30344 1.36541 1.40584 1.46521 1.55769 1.75422 22.24038 22.45579 22.52149 22.56172 22.60209 22.68767 22.69581 22.75650 31.35344 31.46934 41.46021 41.56592 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 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 -18.78835 -18.78761 -14.19961 -14.07245 -9.96870 -9.96868 -9.96496 -9.93925 -9.93509 -9.92863 -9.92599 -9.91974 -1.09629 -0.94043 -0.92685 -0.80535 -0.74874 -0.71373 -0.69686 -0.63412 -0.59229 -0.55931 -0.53724 -0.51358 -0.47569 -0.45709 -0.45530 -0.43922 -0.41785 -0.41489 -0.40363 -0.40116 -0.39226 -0.35259 -0.32942 -0.32331 -0.27763 -0.25686 -0.24686 -0.23216 -0.22701 -0.21235 -0.12747 -0.06417 -0.02988 0.00072 0.03088 0.06269 0.08581 0.09611 0.10670 0.11861 0.12939 0.13712 0.15027 0.15753 0.16783 0.18623 0.19662 0.21228 0.21841 0.24740 0.25726 0.28207 0.29148 0.30212 0.30751 0.31457 0.32335 0.33566 0.34046 0.34658 0.36538 0.36547 0.37095 0.38889 0.39710 0.39921 0.41735 0.41903 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0.37737 -2.00163 -1.16447 0.92207 -0.06326 -1.83894 0.05373 0.14423 -0.10567 -0.06382 -0.01958 -0.05217 -0.03247 -0.02520 0.08153 0.02157 -0.02748 -0.08842 0.00212 -0.01031 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13276 0.85883 0.99036 0.93025 1.16078 1.08205 1.04422 0.34254 0.30021 0.37588 1.13275 0.85885 0.98925 0.93066 1.33888 0.89944 1.05046 0.44205 0.20384 0.37988 1.15913 0.83116 0.82775 0.72657 0.97227 1.00004 1.14996 0.11681 0.17137 0.45722 1.15966 0.83047 0.89406 0.64919 1.00280 0.94326 0.96179 0.16929 0.05396 0.31602 1.17432 0.81397 0.75948 0.32573 0.88510 0.87970 0.83217 -0.08795 -0.07684 0.21003 1.17435 0.81397 0.75857 0.42807 0.91887 0.90422 0.79040 -0.11947 -0.18038 0.22019 1.17430 0.81408 0.74686 0.57528 0.90946 0.95537 0.77375 0.12766 0.18749 0.22381 1.17437 0.81407 0.74963 0.56669 0.91257 0.94104 0.76259 0.06613 0.14197 0.24247 1.17430 0.81418 0.74386 0.53590 0.90233 0.91831 0.81994 0.07127 0.13041 0.26550 1.17438 0.81405 0.76708 0.35735 0.77504 0.94307 0.85593 -0.09850 -0.23880 0.23126 1.17436 0.81410 0.75248 0.55210 0.94468 0.91277 0.76220 0.13974 0.10602 0.22975 1.17443 0.81423 0.76593 0.45561 0.88347 0.88842 0.80294 0.10446 0.07581 0.24165 0.50462 0.20575 0.51378 0.23530 0.49100 0.18769 0.51114 0.22287 0.50700 0.21055 0.51184 0.22565 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.217891 -0.226046 -0.412284 0.019496 0.284291 0.291210 -0.488048 -0.371535 -0.375997 0.419145 -0.388202 -0.206938 0.289627 0.250919 0.321304 0.265987 0.282451 0.262511 0.00000 2.84157162e+00 3.83763694e-01 -4.38117977e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2226 0.9754 -0.0011 7.2881 -76.5698 -57.9498 -71.7419 7.5171 0.0027 -0.0032 -7.8160 10.8040 -2.9881 7.5171 0.0027 -0.0032 113.6051 5.1540 -0.0005 28.8808 6.1177 -0.0117 -13.1333 2.4152 -0.0023 -0.0018 -2210.0409 -476.1728 -73.8888 58.1737 0.0579 44.3678 0.0028 0.0225 0.0254 -423.7639 -382.2204 -116.9567 -0.0099 0.0065 -2.5076 0 -567.6234176 3.406E-9 5.95E-5 -5.8109858,8.0325283,-2.2215425,5.5888111,0.0019777,-0.0023498 C01 [X(C8H6N2O2)] 2.8415716 0.3837637 -0.0004381 @ 0.000007923 -0.000024588 -0.000041344 0.000003493 0.000135238 -0.000043151 0.000029353 -0.000022736 -0.000003110 -0.000169044 -0.000051195 0.000120330 -0.000087995 0.000092421 0.000007295 -0.000104241 -0.000000562 -0.000004196 0.000100830 0.000061256 -0.000004025 -0.000058021 -0.000034551 0.000001172 0.000063250 -0.000088233 0.000000833 0.000144706 -0.000007522 -0.000028944 0.000037094 -0.000132218 -0.000007400 0.000083741 0.000056027 0.000001627 -0.000076599 0.000004391 -0.000000616 0.000031686 -0.000008093 0.000000634 -0.000003877 0.000015345 0.000000131 0.000002230 -0.000012731 0.000000466 -0.000053639 0.000021999 0.000000830 0.000049110 -0.000004250 -0.000000533 156.09779999999995 AuxInfo=1/0/N:8,11,9,12,7,6,10,5,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;s3;s5;s5;s6;s6;s4s7;s8s10;s3s9;s7;s8;s3;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000078502 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:8,11,9,12,7,6,10,5,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;s3;s5;s5;s6;s6;s4s7;s8s10;s3s9;s7;s8;s3;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10137.inp" -scrdir="/scratch/" chk=000078502-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000165 0.000060 0.002329 0.000567 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.228042e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 636.6348721078 132 312 132 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:8,11,9,12,7,6,10,5,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;s3;s5;s5;s6;s6;s4s7;s8s10;s3s9;s7;s8;s3;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.281543 0.000000 6.109244 5.208727 0.000000 1.293732 1.295798 5.006788 0.000000 4.765810 4.155065 1.400247 3.738501 0.000000 5.015138 5.036992 2.290309 4.282506 1.445842 0.000000 3.640069 2.752984 2.542669 2.474163 1.404481 2.502309 0.000000 4.177561 4.824372 3.627522 3.784156 2.470109 1.423043 2.893645 0.000000 6.457287 6.352503 2.282250 5.691084 2.322519 1.442372 3.669497 2.638521 0.000000 2.378126 2.380128 3.745434 1.475375 2.388065 2.807252 1.410606 2.445579 4.218456 0.000000 2.776279 3.663871 4.186999 2.497773 2.809411 2.438879 2.495655 1.401543 3.846553 1.426522 0.000000 6.979749 6.403995 1.398242 6.010540 2.280100 2.285693 3.656704 3.694893 1.397126 4.613700 4.653895 0.000000 3.957071 2.400628 2.924044 2.670625 2.211556 3.512905 1.093281 3.986075 4.532138 2.172201 3.474288 4.238286 0.000000 4.833807 5.792143 4.481692 4.664534 3.470234 2.191385 3.988223 1.094589 2.982858 3.441255 2.168612 4.261795 5.080525 0.000000 6.542194 5.298620 1.017927 5.343534 2.155332 3.275199 2.903319 4.556341 3.260762 4.262752 4.946044 2.155443 2.901117 5.461015 0.000000 7.177793 7.301865 3.329985 6.538185 3.380180 2.270592 4.682985 3.091995 1.088008 5.066175 4.448513 2.216188 5.591024 3.046560 4.272456 0.000000 2.413872 3.966755 5.279414 2.678808 3.900598 3.444215 3.461232 2.184527 4.795440 2.171408 1.092513 5.702765 4.340015 2.527038 6.030520 5.265212 0.000000 8.047045 7.356800 2.169377 7.044538 3.306600 3.354243 4.638172 4.745432 2.252714 5.673720 5.741147 1.088542 5.093113 5.226546 2.552167 2.726498 6.785429 0.000000 C8H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:8,11,9,12,7,6,10,5,3,4,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:18O1O1NNC3C3C3C3C3C3C3C3HHHHHH/rB:;;s1s2;s3;s5;s5;s6;s6;s4s7;s8s10;s3s9;s7;s8;s3;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 2.5487676 0.5898319 0.4789857 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= 3570 NPrTT= 18798 LenC2= 3347 LenP2D= 12142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 4.49D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 131 131 131 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -567.320692943161 -567.424587609480 -0.103894666319 -567.577575520901 -0.152987911421 -567.021494604648 0.556080916253 -567.571863325668 -0.550368721020 -567.617766910182 -0.045903584514 -567.621290573810 -0.003523663628 -567.623361686767 -0.002071112957 -567.623434174815 -0.000072488048 -567.623441940386 -0.000007765571 -567.623420801992 0.000021138394 -567.623419144332 0.000001657661 -567.623420975477 -0.000001831146 -567.623420998582 -0.000000023105 -567.623421029275 -0.000000030693 -567.623421033415 -0.000000004140 -567.623421033446 -0.000000000032 -567.623421033474 -0.000000000027 -567.623421033477 -0.000000000003 -567.623421033 19 5.650617547857e+02 -2.598442059062e+03 8.291220111353e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.63D-15 1.75D-09 XBig12= 8.66D+02 2.10D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.63D-15 1.75D-09 XBig12= 4.21D+02 6.29D+00. 54 vectors produced by pass 2 Test12= 6.63D-15 1.75D-09 XBig12= 1.13D+00 1.60D-01. 54 vectors produced by pass 3 Test12= 6.63D-15 1.75D-09 XBig12= 9.13D-04 5.54D-03. 48 vectors produced by pass 4 Test12= 6.63D-15 1.75D-09 XBig12= 3.08D-07 6.24D-05. 13 vectors produced by pass 5 Test12= 6.63D-15 1.75D-09 XBig12= 3.24D-11 1.18D-06. 2 vectors produced by pass 6 Test12= 6.63D-15 1.75D-09 XBig12= 1.02D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 279 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.505 -4.878 115.344 0.004 -0.007 41.265 448.802 -32.608 313.208 0.014 -0.018 59.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536S 2017-06-13T10:05:21.000+02:00 -18.78835 -18.78761 -14.19961 -14.07245 -9.96870 -9.96868 -9.96496 -9.93925 -9.93509 -9.92863 -9.92599 -9.91974 -1.09629 -0.94043 -0.92685 -0.80535 -0.74874 -0.71373 -0.69686 -0.63412 -0.59229 -0.55931 -0.53725 -0.51358 -0.47569 -0.45709 -0.45530 -0.43922 -0.41785 -0.41489 -0.40363 -0.40116 -0.39226 -0.35259 -0.32942 -0.32331 -0.27763 -0.25686 -0.24686 -0.23216 -0.22701 -0.21235 -0.12747 -0.06417 -0.02988 0.00072 0.03088 0.06269 0.08581 0.09611 0.10670 0.11861 0.12939 0.13712 0.15027 0.15753 0.16782 0.18623 0.19662 0.21228 0.21841 0.24740 0.25726 0.28207 0.29148 0.30212 0.30751 0.31457 0.32335 0.33566 0.34046 0.34657 0.36538 0.36547 0.37095 0.38889 0.39710 0.39921 0.41735 0.41903 0.43462 0.44818 0.47120 0.49210 0.51541 0.53477 0.56317 0.56428 0.57044 0.58768 0.60921 0.64177 0.67051 0.68400 0.68507 0.69799 0.71299 0.74225 0.77696 0.79765 0.82756 0.86113 0.87816 0.90120 0.91627 0.95346 0.97107 1.02063 1.04923 1.06646 1.11692 1.15496 1.19996 1.29347 1.30344 1.36541 1.40584 1.46521 1.55769 1.75422 22.24038 22.45579 22.52149 22.56171 22.60208 22.68767 22.69581 22.75650 31.35344 31.46934 41.46021 41.56592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C H H H H H H -0.217891 -0.226044 -0.412291 0.019496 0.284284 0.291219 -0.488042 -0.371527 -0.375998 0.419145 -0.388211 -0.206943 0.289624 0.250919 0.321305 0.265987 0.282455 0.262514 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N C C C C C C C C -0.217891 -0.226044 -0.090986 0.019496 0.284284 0.291219 -0.198418 -0.120608 -0.110011 0.419145 -0.105756 0.055571 0.00000 2.84409715e+00 -3.64639705e-01 4.37439283e-04 1.91504863e+02 -4.87828017e+00 1.15343777e+02 4.38880873e-03 -6.64703600e-03 4.12654330e+01 -6.3136 -0.0007 -0.0005 0.0005 3.6070 10.0489 65.0277 108.4955 196.3741 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 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 65.0107 108.4948 196.3741 238.8755 291.4986 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