Gaussian 09 GINC-KIMIK2161 CBGUSER 000152419 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,13,8,9,10,7,5,11,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s3;s5;s5;s7;s2s4s10;s8;s9;s12s13;s7;s8;s9;s4;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12964.inp" -scrdir="/scratch/" chk=000152419.chk nprocshared=12 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 000152419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 7 7 8 8 9 9 10 10 12 12 13 13 14 6 11 5 6 7 6 11 18 8 9 10 15 12 16 13 17 11 19 14 20 14 21 22 1.2334 1.2268 1.4501 1.4218 1.3913 1.4032 1.3824 1.0164 1.3949 1.395 1.3346 1.0842 1.3948 1.0859 1.3949 1.0848 1.47 1.0833 1.3948 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 6 11 3 3 8 1 1 3 3 3 10 5 5 12 5 5 13 7 7 11 2 2 4 8 8 14 9 9 14 12 12 13 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 6 7 7 11 18 18 8 9 9 3 4 4 10 15 15 12 16 16 13 17 17 11 19 19 4 10 10 14 20 20 14 21 21 13 22 22 119.9202 120.5864 119.4865 127.5171 116.0896 116.3446 119.9971 120.0057 119.9972 125.9878 119.1962 114.7623 124.453 117.592 117.9141 120.0058 122.4555 117.5018 119.9855 122.7854 117.1208 119.4759 121.8023 118.7112 124.6782 121.0931 114.2286 120.0034 120.038 119.9571 120.013 120.0353 119.9462 119.9951 120.0 120.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 11 11 18 18 6 6 18 18 3 3 9 9 3 3 8 8 3 3 15 15 5 5 16 16 5 5 17 17 7 7 19 19 8 8 20 20 9 9 21 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 14 8 9 8 9 1 4 1 4 10 15 10 15 1 3 1 3 2 10 2 10 12 16 12 16 13 17 13 17 11 19 11 19 14 20 14 20 14 21 14 21 2 4 2 4 13 22 13 22 12 22 12 22 149.0544 -30.9854 -29.9883 149.9719 -4.6623 178.0444 174.391 -2.9024 -179.6087 -1.9892 1.3444 178.9639 -174.1569 3.3345 3.1912 -179.3175 178.0475 -1.8343 0.7053 -179.1765 179.9762 -2.2872 0.016 177.7526 -179.9711 -3.8665 -0.0108 176.0937 0.2662 179.0725 -177.3463 1.46 -0.0167 179.5351 -177.8635 1.6883 0.0064 179.1564 -176.3144 2.8356 -179.9938 -0.1073 1.1629 -178.9506 0.0123 -179.9006 -179.5399 0.5472 -0.0071 179.9058 -179.1579 0.755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4674 LenP2D= 16401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 8.47D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00816 0.01362 0.01446 0.01505 0.01752 0.01822 0.01986 0.02049 0.02104 0.02152 0.02157 0.02157 0.02158 0.02162 0.02166 0.02227 0.02359 0.02534 0.04329 0.13965 0.14586 0.15997 0.15999 0.16001 0.16003 0.16059 0.16140 0.21429 0.21997 0.22133 0.22881 0.23514 0.24179 0.24764 0.24968 0.25564 0.32449 0.34809 0.35250 0.35265 0.35308 0.35359 0.35581 0.35679 0.35778 0.38462 0.40661 0.42106 0.42324 0.42751 0.43342 0.44961 0.46502 0.46631 0.46729 0.47461 0.49270 0.58555 0.85030 0.91032 RFO step: Lambda=-4.53150414D-07. 1 2 3 0.00133734 0.00000107 0.00000000 0.00000109 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.37579 2.38661 2.74722 2.70856 2.64662 2.65146 2.70411 1.93797 2.67549 2.67251 2.59227 2.06443 2.66786 2.07056 2.66661 2.06400 2.76091 2.05987 2.67058 2.06946 2.67258 2.06932 2.06942 2.08958 2.08602 2.10674 2.24996 2.00472 2.02847 2.07521 2.10495 2.10288 2.15888 2.13988 1.98442 2.15452 2.00380 2.12453 2.08947 2.09625 2.09711 2.08228 2.09549 2.10534 2.10175 2.11642 2.06487 2.10016 2.21419 1.96880 2.09722 2.08712 2.09872 2.10524 2.08281 2.09513 2.08914 2.09690 2.09713 2.30657 -0.85361 -0.79135 2.33166 0.05260 -3.08417 -3.13320 0.01322 3.08213 -0.08689 -0.01535 3.09881 -3.13424 0.00259 -0.00218 3.13465 3.13447 -0.01549 0.00252 3.13574 3.10505 -0.06477 -0.01798 3.09539 -3.11444 0.04085 0.00827 -3.11962 0.00084 3.12345 -3.11149 0.01113 0.01377 3.13853 -3.09958 0.02518 0.00566 -3.13930 3.13347 -0.01148 -3.13741 0.01322 0.02261 -3.10995 -0.00001 3.13376 -3.12466 0.00911 -0.00980 3.13962 3.13519 0.00141 -0.00002 0.00006 -0.00010 0.00013 -0.00013 0.00002 0.00007 0.00005 -0.00003 0.00001 0.00009 0.00005 0.00002 0.00005 0.00004 0.00002 0.00003 0.00002 0.00009 0.00002 0.00005 0.00002 0.00002 0.00003 -0.00007 0.00004 0.00007 -0.00007 -0.00001 -0.00010 0.00005 0.00006 0.00001 0.00008 -0.00009 0.00003 -0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00005 0.00010 -0.00005 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00005 0.00004 -0.00006 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00003 0.00006 -0.00003 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 0.00011 -0.00008 -0.00012 0.00012 0.00011 -0.00008 0.00003 0.00006 0.00004 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 0.00003 0.00000 0.00006 0.00000 -0.00005 0.00003 -0.00025 0.00022 0.00006 0.00001 -0.00007 0.00003 -0.00007 0.00004 -0.00001 -0.00005 0.00006 0.00003 0.00006 -0.00009 0.00002 -0.00004 0.00002 0.00004 -0.00002 -0.00003 0.00000 0.00005 -0.00005 0.00005 -0.00009 0.00004 0.00007 -0.00011 0.00005 -0.00009 0.00004 0.00004 0.00046 0.00054 0.00044 0.00052 -0.00030 -0.00007 -0.00028 -0.00005 -0.00008 -0.00014 -0.00010 -0.00016 0.00051 0.00029 0.00005 -0.00017 -0.00026 -0.00032 0.00021 0.00015 -0.00007 -0.00017 -0.00015 -0.00025 0.00007 0.00024 0.00015 0.00032 0.00006 0.00009 0.00012 0.00015 0.00002 0.00006 0.00012 0.00015 -0.00001 -0.00001 -0.00019 -0.00019 0.00007 0.00013 0.00004 0.00010 0.00011 0.00002 0.00008 -0.00001 -0.00011 -0.00002 -0.00011 -0.00002 -0.00017 -0.00018 0.00003 0.00065 -0.00043 -0.00005 0.00013 0.00009 -0.00008 0.00001 0.00012 0.00010 0.00002 0.00010 0.00008 -0.00001 0.00015 0.00004 0.00014 0.00003 0.00010 0.00002 0.00008 0.00014 -0.00025 0.00010 0.00037 -0.00004 -0.00032 -0.00044 0.00022 0.00021 0.00025 0.00016 -0.00042 0.00022 0.00020 -0.00042 -0.00011 0.00026 -0.00014 -0.00011 0.00040 -0.00028 -0.00015 0.00036 -0.00021 -0.00013 0.00024 -0.00012 0.00004 0.00001 -0.00004 0.00001 0.00007 -0.00008 -0.00003 0.00003 0.00000 0.00177 0.00089 0.00209 0.00121 -0.00244 0.00121 -0.00278 0.00087 -0.00013 0.00031 0.00020 0.00063 0.00207 -0.00153 0.00318 -0.00042 0.00330 0.00098 0.00217 -0.00014 -0.00031 0.00010 0.00057 0.00098 0.00005 -0.00022 -0.00085 -0.00112 -0.00080 -0.00006 -0.00127 -0.00053 0.00002 0.00035 -0.00040 -0.00007 0.00054 0.00040 0.00083 0.00069 -0.00224 0.00025 -0.00297 -0.00047 -0.00033 -0.00035 -0.00065 -0.00068 0.00004 0.00007 0.00018 0.00020 -0.00011 -0.00007 -0.00004 0.00052 -0.00031 0.00005 0.00005 0.00012 -0.00002 0.00005 0.00012 0.00010 0.00002 0.00012 0.00009 0.00000 0.00016 0.00006 0.00017 0.00005 0.00010 0.00005 0.00008 0.00020 -0.00025 0.00004 0.00040 -0.00029 -0.00011 -0.00038 0.00023 0.00014 0.00028 0.00009 -0.00039 0.00022 0.00015 -0.00036 -0.00008 0.00032 -0.00024 -0.00010 0.00036 -0.00026 -0.00010 0.00035 -0.00023 -0.00013 0.00028 -0.00018 0.00009 -0.00008 0.00000 0.00007 -0.00004 -0.00004 -0.00011 0.00007 0.00004 0.00223 0.00143 0.00253 0.00173 -0.00274 0.00113 -0.00306 0.00082 -0.00021 0.00017 0.00009 0.00047 0.00258 -0.00125 0.00323 -0.00059 0.00303 0.00066 0.00237 0.00000 -0.00038 -0.00007 0.00042 0.00073 0.00012 0.00001 -0.00070 -0.00081 -0.00074 0.00003 -0.00116 -0.00038 0.00005 0.00040 -0.00028 0.00008 0.00053 0.00039 0.00064 0.00050 -0.00218 0.00038 -0.00293 -0.00037 -0.00022 -0.00033 -0.00058 -0.00069 -0.00007 0.00004 0.00007 0.00018 2.37568 2.38654 2.74718 2.70908 2.64632 2.65152 2.70416 1.93809 2.67547 2.67256 2.59239 2.06453 2.66788 2.07068 2.66670 2.06400 2.76107 2.05993 2.67075 2.06951 2.67268 2.06936 2.06950 2.08978 2.08577 2.10679 2.25036 2.00443 2.02836 2.07483 2.10518 2.10302 2.15915 2.13997 1.98403 2.15474 2.00395 2.12417 2.08939 2.09658 2.09688 2.08218 2.09585 2.10508 2.10165 2.11676 2.06464 2.10004 2.21447 1.96862 2.09731 2.08704 2.09872 2.10531 2.08278 2.09510 2.08902 2.09697 2.09717 2.30880 -0.85218 -0.78882 2.33339 0.04985 -3.08304 -3.13626 0.01403 3.08192 -0.08673 -0.01526 3.09929 -3.13166 0.00134 0.00106 3.13406 3.13750 -0.01483 0.00489 3.13574 3.10467 -0.06483 -0.01756 3.09612 -3.11432 0.04087 0.00757 -3.12043 0.00009 3.12348 -3.11264 0.01075 0.01382 3.13893 -3.09986 0.02526 0.00619 -3.13891 3.13411 -0.01098 -3.13958 0.01361 0.01968 -3.11032 -0.00023 3.13343 -3.12524 0.00842 -0.00987 3.13966 3.13526 0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000040 0.005101 0.001337 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.431849e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 4 5 5 7 7 8 8 9 9 10 10 12 12 13 13 14 6 11 5 6 7 6 11 18 8 9 10 15 12 16 13 17 11 19 14 20 14 21 22 1.2572 1.2629 1.4538 1.4333 1.4005 1.4031 1.431 1.0255 1.4158 1.4142 1.3718 1.0925 1.4118 1.0957 1.4111 1.0922 1.461 1.09 1.4132 1.0951 1.4143 1.095 1.0951 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 6 6 6 11 3 3 8 1 1 3 3 3 10 5 5 12 5 5 13 7 7 11 2 2 4 8 8 14 9 9 14 12 12 13 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 6 7 7 11 18 18 8 9 9 3 4 4 10 15 15 12 16 16 13 17 17 11 19 19 4 10 10 14 20 20 14 21 21 13 22 22 119.7243 119.5202 120.7075 128.913 114.8623 116.2227 118.9006 120.6045 120.4862 123.6944 122.6062 113.6988 123.4451 114.8093 121.7264 119.7179 120.1065 120.1557 119.3056 120.0626 120.627 120.4214 121.2618 118.3081 120.3306 126.8637 112.8037 120.1621 119.583 120.2478 120.6211 119.3365 120.0422 119.6987 120.1434 120.1564 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 7 7 5 5 7 7 5 5 6 6 11 11 18 18 6 6 18 18 3 3 9 9 3 3 8 8 3 3 15 15 5 5 16 16 5 5 17 17 7 7 19 19 8 8 20 20 9 9 21 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 14 8 9 8 9 1 4 1 4 10 15 10 15 1 3 1 3 2 10 2 10 12 16 12 16 13 17 13 17 11 19 11 19 14 20 14 20 14 21 14 21 2 4 2 4 13 22 13 22 12 22 12 132.1567 -48.9082 -45.3408 133.5943 3.0135 -176.71 -179.5193 0.7572 176.5929 -4.9787 -0.8795 177.549 -179.5787 0.1482 -0.1247 179.6023 179.592 -0.8878 0.1442 179.6644 177.9064 -3.7108 -1.03 177.3528 -178.4443 2.3407 0.4738 -178.7412 0.0479 178.9605 -178.275 0.6377 0.789 179.8248 -177.593 1.4428 0.3244 -179.8685 179.5348 -0.658 -179.7601 0.7575 1.2956 -178.1867 -0.0007 179.5513 -179.0301 0.522 -0.5612 179.8868 179.633 -DE/DX = 0.0|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11919999999992 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4.347220 0.000000 6.054209 9.513007 5.372117 7.573817 3.918841 6.232222 6.160303 3.441021 3.445313 7.524057 8.251739 2.179604 2.180698 1.095089 5.779979 4.346772 4.350264 8.271767 8.219647 2.514792 2.512616 0.000000 1.9149958 0.3982189 0.3460674 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4667 LenP2D= 16330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.40D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.667206119232 -644.216685722380 0.450520396852 -644.758020176566 -0.541334454187 -645.012200901596 -0.254180725029 -645.010998317087 0.001202584509 -645.010581312235 0.000417004852 -645.016909240927 -0.006327928691 -645.016990484597 -0.000081243671 -645.016995722674 -0.000005238077 -645.017010124812 -0.000014402138 -645.017009804671 0.000000320141 -645.017010280272 -0.000000475601 -645.017010301072 -0.000000020799 -645.017010320248 -0.000000019176 -645.017010321408 -0.000000001160 -645.017010321465 -0.000000000057 -645.017010321498 -0.000000000033 -645.017010321 17 6.427923723264e+02 -3.153471327053e+03 1.041233783040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017659. IVT= 94410 IEndB= 94410 NGot= 2818572288 MDV= 2743489498 LenX= 2743489498 LenY= 2743464721 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62670250e+00 9.01381936e-01 -2.81746594e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.019765161 -0.029660267 0.005027688 0.058150404 -0.011773004 0.000940605 -0.004889921 -0.004463499 -0.001889437 -0.006563904 -0.004830779 -0.000896578 0.018279709 -0.002922224 0.001157607 0.016118020 0.014524289 0.001992716 -0.025654939 0.012127102 -0.003701044 0.000475915 0.013374284 0.007661219 -0.002602590 -0.015037907 -0.012943677 0.022362868 -0.009679910 0.001741550 -0.028576897 0.039205578 -0.004967016 -0.004595385 0.005810929 0.001122151 -0.003844376 -0.003074365 -0.001428065 -0.015399189 -0.000181796 0.000663589 -0.009023385 0.000770060 -0.000389121 0.005762587 0.003347173 0.001990908 0.006334306 -0.001915326 0.002355598 0.000486686 -0.008304049 0.001845493 0.003542080 0.002476575 -0.000526134 -0.002181738 0.005259444 0.001981998 -0.001871412 -0.005151154 -0.002014321 -0.006543678 0.000098846 0.000274269 0.058150404 0.012843589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.029680840327 -645.029725455003 -0.000044614676 -645.029722253988 0.000003201015 -645.029726050811 -0.000003796823 -645.029726099895 -0.000000049085 -645.029726138059 -0.000000038164 -645.029726143711 -0.000000005651 -645.029726143776 -0.000000000065 -645.029726143795 -0.000000000019 -645.029726143801 -0.000000000007 -645.029726144 10 6.419912494356e+02 -3.133653990420e+03 1.031847237492e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017659. IVT= 94410 IEndB= 94410 NGot= 2818572288 MDV= 2743489498 LenX= 2743489498 LenY= 2743464721 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.762022 -18.752015 -14.090169 -14.060850 -10.060437 -10.025270 -9.986342 -9.975430 -9.933127 -9.931787 -9.929245 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0.812961 0.823499 0.844281 0.878823 0.902293 0.905584 0.923149 0.933343 0.959319 0.976247 0.984595 1.003732 1.025119 1.093111 1.112242 1.160758 1.175344 1.232038 1.293122 1.322912 1.365004 1.443898 1.487915 1.664275 1.688007 22.252495 22.347997 22.378479 22.483589 22.513147 22.537380 22.610807 22.648568 22.660030 22.749330 31.442326 31.481439 41.532451 41.548819 29.117225 29.117464 22.044879 22.043655 15.958899 15.957895 15.955902 15.956621 15.954640 15.953895 15.955895 15.954552 15.955745 15.956195 2.269927 2.550885 2.186424 2.183294 1.556968 1.736744 1.631656 1.730899 1.613027 1.867680 1.598414 1.524636 1.444769 1.486573 1.346984 1.315055 1.292357 1.517332 1.391078 1.511813 1.705404 1.242456 1.942437 1.610062 2.253782 1.340368 1.394392 1.339347 1.373158 1.382467 1.797437 2.109404 1.711431 2.384473 1.769032 1.806370 1.688189 1.415790 2.056844 2.081338 1.674965 1.726331 1.422755 1.601638 1.900172 1.182004 2.008151 1.288488 1.578761 1.339392 1.711008 1.410701 1.627392 1.502047 1.522515 1.299847 1.242554 1.476055 1.557725 1.630030 1.384818 1.268885 2.093335 1.382693 1.485458 2.072161 1.536411 1.490435 1.776371 1.787522 2.182469 1.907979 1.615937 1.489518 2.053120 1.835193 1.595081 1.614413 1.980279 1.708242 2.333265 1.989056 2.363260 1.924500 2.263380 1.963253 2.491184 3.085401 2.493270 2.116902 2.286441 2.721728 2.949487 2.159046 2.207966 1.948158 2.274414 2.687380 2.461100 2.478089 2.664916 2.576610 2.655744 2.900870 2.575648 2.680753 2.910761 2.918671 2.795940 2.888547 2.860555 2.963114 3.076490 2.826070 2.850710 3.090240 2.710472 2.642328 2.525989 2.702580 2.651500 2.772479 3.010738 3.597366 3.387103 3.526293 5.152858 5.185623 57.405779 57.406090 57.397197 57.395111 57.407301 57.406124 57.392582 57.395513 57.395840 57.381686 80.075503 80.073109 105.844934 105.843437 6.419912494356D+02 PT969.400S Sat Sep 2 10:23:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.223708 -0.219829 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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 -18.76202 -18.75202 -14.09017 -14.06085 -10.06044 -10.02527 -9.98634 -9.97543 -9.93313 -9.93179 -9.92924 -9.92771 -9.92669 -9.92628 -0.99969 -0.96201 -0.91774 -0.86420 -0.79679 -0.74305 -0.70095 -0.69686 -0.64274 -0.61677 -0.57453 -0.57017 -0.52822 -0.51481 -0.48759 -0.45886 -0.44706 -0.43583 -0.41856 -0.40706 -0.40204 -0.39599 -0.37756 -0.36699 -0.36389 -0.35056 -0.33890 -0.33374 -0.32148 -0.25841 -0.25368 -0.25257 -0.24463 -0.22040 -0.21840 -0.09022 -0.06491 -0.05853 -0.04061 0.04522 0.05551 0.06993 0.07981 0.08516 0.10498 0.11624 0.12128 0.12232 0.13196 0.13598 0.14229 0.15851 0.17933 0.19280 0.20514 0.20861 0.21310 0.23896 0.25031 0.25485 0.26289 0.26839 0.28828 0.29456 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13252 0.85917 0.97478 0.85798 1.25273 1.06545 1.06216 0.39086 0.26352 0.37766 1.13254 0.85915 0.97658 0.85618 1.03039 1.29156 1.04811 0.21602 0.44745 0.38309 1.15916 0.83104 0.82183 0.74574 0.97365 0.98716 1.13380 0.13946 0.08972 0.40215 1.15921 0.83104 0.83306 0.72869 0.96629 1.01222 1.13408 0.08386 0.20721 0.44383 1.17438 0.81410 0.76288 0.32323 0.78155 0.93358 0.85849 -0.13652 -0.07273 0.08984 1.17446 0.81438 0.79300 0.13801 0.85081 0.85515 0.79556 0.12820 0.10420 0.15331 1.17443 0.81416 0.77099 0.44035 0.95761 0.84530 0.77644 0.03046 0.09312 0.20672 1.17437 0.81407 0.75257 0.54183 0.92777 0.88642 0.80665 0.07520 0.19130 0.21075 1.17439 0.81405 0.75674 0.53993 0.92648 0.89585 0.79140 0.04477 0.16336 0.21621 1.17429 0.81422 0.74755 0.52979 0.90188 0.92015 0.82959 -0.01732 0.14710 0.24386 1.17456 0.81412 0.79553 0.23130 0.87124 0.85504 0.76219 0.05261 0.13122 0.16269 1.17441 0.81415 0.75583 0.52935 0.91341 0.89226 0.79901 0.00846 0.12310 0.20402 1.17442 0.81414 0.75700 0.53046 0.91746 0.89157 0.79501 0.01313 0.12244 0.19942 1.17442 0.81417 0.75665 0.53764 0.94356 0.86939 0.78879 0.14359 0.03722 0.17230 0.51214 0.21867 0.51420 0.23125 0.51120 0.21944 0.48129 0.15628 0.50678 0.23521 0.51501 0.25089 0.51476 0.24990 0.51496 0.24895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.236819 -0.241079 -0.283714 -0.399485 0.471199 0.192926 -0.109579 -0.380941 -0.323174 -0.291101 0.149488 -0.214002 -0.215057 -0.237738 0.269189 0.254546 0.269369 0.362425 0.258013 0.234093 0.235345 0.236096 0.00000 -1.78437736e+00 9.94251483e-01 -4.10468451e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5354 2.5271 -1.0433 5.2958 -91.0224 -76.9237 -81.6825 -3.2610 0.4817 4.1001 -7.8129 6.2858 1.5270 -3.2610 0.4817 4.1001 -166.2483 18.9189 -1.0816 6.6864 -20.6621 0.6079 7.3492 -1.5231 -9.1471 -16.8700 -3583.5179 -658.6716 -191.3210 -84.6957 -6.4133 -1.4325 20.3192 -8.1721 7.2173 -566.2058 -576.2294 -134.5283 20.6879 -9.2301 -3.4482 0 -645.0297261 5.036E-9 7.772E-5 -5.8086797,4.6733716,1.1353081,-2.4244371,0.3581489,3.0483012 C01 [X(C10H8N2O2)] -1.7843774 0.9942515 -0.4104685 @ -0.000020225 0.000064363 0.000095581 0.000058845 -0.000083396 -0.000048562 -0.000043251 0.000246328 -0.000015489 -0.000052299 0.000140730 0.000020637 -0.000001573 -0.000020856 0.000004478 0.000048112 -0.000350857 -0.000166656 -0.000145862 -0.000170910 0.000052260 0.000090939 -0.000003148 -0.000015169 0.000062856 -0.000009478 -0.000025848 -0.000004586 0.000007914 -0.000051579 0.000062108 0.000159403 0.000086947 0.000039947 -0.000003773 0.000037957 0.000003295 0.000001196 0.000026147 -0.000087342 -0.000008947 -0.000044016 -0.000030530 0.000044651 0.000008939 0.000016375 0.000049388 0.000012955 -0.000007760 -0.000019958 -0.000008760 -0.000000732 -0.000052640 0.000027451 0.000033351 0.000007131 0.000009017 0.000001961 0.000033441 -0.000007499 -0.000004788 -0.000024152 -0.000005492 -0.000018842 -0.000006429 0.000006700 180.11919999999992 AuxInfo=1/0/N:14,12,13,8,9,10,7,5,11,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s3;s5;s5;s7;s2s4s10;s8;s9;s12s13;s7;s8;s9;s4;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000152419 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,13,8,9,10,7,5,11,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s3;s5;s5;s7;s2s4s10;s8;s9;s12s13;s7;s8;s9;s4;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24525.inp" -scrdir="/scratch/" chk=000152419-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 000152419 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000351 0.000077 0.007673 0.002771 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.445914e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.7858211085 156 368 156 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,8,9,10,7,5,11,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s3;s5;s5;s7;s2s4s10;s8;s9;s12s13;s7;s8;s9;s4;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.670515 0.000000 2.373666 4.144957 0.000000 2.334596 2.338348 2.374794 0.000000 2.860423 5.597169 1.453766 3.724384 0.000000 1.257212 3.669215 1.433308 1.403093 2.496820 0.000000 3.628032 3.646623 1.400534 2.713687 2.466045 2.462933 0.000000 4.052387 6.364867 2.471318 4.736740 1.415807 3.643018 2.982649 0.000000 2.932601 6.469416 2.491367 4.401378 1.414232 3.059296 3.635163 2.456867 0.000000 4.146887 2.437918 2.441505 2.408887 3.748975 2.889882 1.371768 4.295903 4.840998 0.000000 3.687337 1.262938 2.884893 1.430953 4.336753 2.557069 2.458851 5.128067 5.242570 1.461011 0.000000 5.014114 7.763397 3.766231 6.046223 2.445266 4.844690 4.336789 1.411770 2.833242 5.675973 6.518712 0.000000 4.157558 7.846572 3.775233 5.783921 2.438212 4.418597 4.805629 2.823244 1.411108 6.096023 6.606167 2.444942 0.000000 5.060944 8.418412 4.277060 6.490019 2.823754 5.161471 5.093857 2.448500 2.454469 6.451514 7.157231 1.413210 1.414268 0.000000 4.475821 4.578542 2.106876 3.803655 2.591541 3.414132 1.092451 2.696691 3.777759 2.156688 3.464936 3.912848 4.720357 4.780133 0.000000 4.497087 6.050079 2.688653 4.729279 2.182050 3.879185 2.782112 1.095695 3.448134 3.943048 4.882627 2.178941 3.918415 3.441612 2.420833 0.000000 2.539734 6.243134 2.719138 4.119928 2.177290 2.856008 3.915549 3.445120 1.092225 4.930682 5.092608 3.925408 2.180492 3.446311 4.261913 4.348073 0.000000 2.515018 2.527594 3.292483 1.025530 4.538889 2.056777 3.739184 5.598007 5.046358 3.338044 2.096709 6.857501 6.411895 7.209232 4.828780 5.629616 4.622026 0.000000 5.236708 2.736136 3.428086 3.406652 4.615606 3.979705 2.149856 4.973750 5.744274 1.090039 2.198445 6.310707 6.931691 7.178807 2.511945 4.483575 5.885204 4.256807 0.000000 5.981436 8.463117 4.641522 6.887635 3.435989 5.760010 5.025445 2.172297 3.928300 6.315383 7.248701 1.095110 3.439954 2.180740 4.473944 2.502952 5.020423 7.718940 6.837105 0.000000 4.676124 8.601493 4.656760 6.478863 3.428608 5.119038 5.734516 3.918263 2.168972 6.978094 7.390979 3.438373 1.095035 2.179426 5.692220 5.013337 2.504104 7.009939 7.834180 4.347219 0.000000 6.054210 9.513006 5.372116 7.573817 3.918841 6.232222 6.160303 3.441020 3.445313 7.524056 8.251739 2.179605 2.180698 1.095089 5.779979 4.346771 4.350265 8.271767 8.219647 2.514792 2.512616 0.000000 C10H8N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,12,13,8,9,10,7,5,11,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1/rA:22O1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s3s4;s3;s5;s5;s7;s2s4s10;s8;s9;s12s13;s7;s8;s9;s4;s10;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9149961 0.3982189 0.3460675 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= 5050 NPrTT= 26424 LenC2= 4667 LenP2D= 16330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 9.40D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.689724774473 -644.129215013790 0.560509760683 -644.703890980557 -0.574675966767 -645.025729039394 -0.321838058837 -645.021527948901 0.004201090493 -645.021247765749 0.000280183151 -645.029465396668 -0.008217630918 -645.029642991909 -0.000177595241 -645.029652604927 -0.000009613018 -645.029724251541 -0.000071646614 -645.029723643012 0.000000608529 -645.029724482519 -0.000000839507 -645.029724482815 -0.000000000296 -645.029724510679 -0.000000027864 -645.029724512815 -0.000000002136 -645.029724512886 -0.000000000071 -645.029724512906 -0.000000000020 -645.029724512887 0.000000000019 -645.029724513 18 6.419912715058e+02 -3.133654133714e+03 1.031847316587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017291. IVT= 94042 IEndB= 94042 NGot= 2818572288 MDV= 2743489866 LenX= 2743489866 LenY= 2743465089 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 5.33D+02 1.62D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 1.94D+02 3.39D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 1.01D+00 1.00D-01. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 8.59D-04 3.68D-03. 56 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 2.02D-07 4.73D-05. 12 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 2.27D-11 4.48D-07. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 2.73D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.311 -7.389 115.940 0.908 7.236 63.809 409.035 -28.433 243.512 3.402 21.550 107.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT676S Sat Sep 2 10:25:55 2017 -18.76202 -18.75201 -14.09017 -14.06085 -10.06044 -10.02527 -9.98634 -9.97543 -9.93312 -9.93179 -9.92924 -9.92771 -9.92669 -9.92628 -0.99969 -0.96202 -0.91774 -0.86419 -0.79679 -0.74305 -0.70095 -0.69686 -0.64274 -0.61677 -0.57453 -0.57016 -0.52822 -0.51481 -0.48759 -0.45885 -0.44706 -0.43583 -0.41856 -0.40706 -0.40204 -0.39599 -0.37756 -0.36699 -0.36389 -0.35056 -0.33890 -0.33374 -0.32148 -0.25841 -0.25368 -0.25257 -0.24463 -0.22040 -0.21840 -0.09022 -0.06490 -0.05853 -0.04061 0.04522 0.05551 0.06993 0.07981 0.08516 0.10498 0.11624 0.12128 0.12233 0.13196 0.13598 0.14229 0.15852 0.17933 0.19280 0.20514 0.20861 0.21310 0.23896 0.25032 0.25486 0.26289 0.26840 0.28828 0.29457 0.29833 0.31260 0.31995 0.32567 0.33876 0.34339 0.34786 0.34988 0.36423 0.36864 0.37709 0.38389 0.39527 0.40383 0.40975 0.41106 0.43287 0.43542 0.44918 0.46011 0.47287 0.48436 0.50491 0.51912 0.55339 0.56055 0.58458 0.59808 0.60866 0.62037 0.63241 0.64092 0.67309 0.68993 0.71241 0.74712 0.76345 0.76997 0.79057 0.81296 0.82350 0.84428 0.87882 0.90230 0.90558 0.92315 0.93334 0.95932 0.97625 0.98460 1.00373 1.02511 1.09311 1.11224 1.16076 1.17534 1.23204 1.29312 1.32291 1.36501 1.44389 1.48791 1.66428 1.68801 22.25250 22.34800 22.37848 22.48359 22.51315 22.53738 22.61081 22.64857 22.66003 22.74933 31.44233 31.48144 41.53245 41.54882 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.236814 -0.241082 -0.283734 -0.399500 0.471239 0.192937 -0.109566 -0.380953 -0.323189 -0.291107 0.149502 -0.214000 -0.215064 -0.237744 0.269183 0.254546 0.269372 0.362425 0.258015 0.234090 0.235346 0.236099 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.236814 -0.241082 -0.283734 -0.037075 0.471239 0.192937 0.159617 -0.126407 -0.053817 -0.033092 0.149502 0.020090 0.020283 -0.001645 0.00000 -1.78573901e+00 -1.00639811e+00 3.73140783e-01 2.04311394e+02 -7.38885545e+00 1.15939774e+02 9.08160952e-01 7.23590714e+00 6.38087515e+01 -8.8663 -4.5206 -0.0010 0.0002 0.0003 2.1834 49.9979 62.3535 102.7100 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 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