Gaussian 09 GINC-KIMIK2035 CBGUSER 000063125 EM64L-G09RevD.01 2-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 154.1051 0 1 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:19O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;;s3s5;s1s2s5;s5;s6;s2s3;s8;s9s11;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11784.inp" -scrdir="/scratch/" chk=000063125.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 000063125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 4 5 5 5 6 8 8 9 9 10 11 11 12 7 4 7 10 6 10 18 19 6 7 8 9 11 13 12 14 15 12 16 17 1.2265 1.389 1.3913 1.3771 1.4086 1.2923 1.0193 1.0194 1.4047 1.4832 1.3984 1.3993 1.3941 1.0862 1.3963 1.0874 1.1018 1.394 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 6 2 2 18 6 6 7 3 3 5 1 1 2 5 5 11 6 6 12 2 2 3 8 8 12 9 9 11 2 2 2 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 7 10 10 10 18 19 19 7 8 8 5 9 9 2 5 5 11 13 13 12 14 14 3 15 15 12 16 16 11 17 17 117.7971 118.6046 123.5983 117.1814 107.5055 107.5012 106.5869 118.7943 120.9011 120.3047 122.502 118.8152 118.6828 125.9305 120.5273 113.5423 119.5889 121.3891 119.022 120.5721 120.2379 119.19 124.3818 114.9883 120.63 120.1029 119.9528 119.9443 120.1523 119.9043 119.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 4 4 10 10 4 4 7 7 10 10 6 6 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 13 13 6 6 14 14 8 8 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 4 4 4 4 7 7 7 7 10 10 10 10 6 6 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 18 19 18 19 1 5 1 5 3 15 3 15 5 9 2 15 3 9 3 9 1 2 1 2 11 13 11 13 12 14 12 14 12 16 12 16 11 17 11 17 9 17 9 17 122.7546 -122.8322 -57.2023 57.2108 0.0048 179.9802 179.9595 -0.0651 179.9901 -0.0069 0.0358 -179.9613 -0.0483 179.9711 0.0242 -179.9789 0.0153 179.9959 -179.9807 -0.0001 -179.984 0.0391 0.0119 -179.965 -0.0094 180.0 179.9947 0.0041 179.9909 -0.0064 0.0096 -179.9877 0.0094 -179.9866 -179.9997 0.0043 -0.0097 179.9985 179.9877 -0.0042 0.0 179.9918 179.996 -0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3552 LenP2D= 12901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.85D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01421 0.01441 0.01735 0.01791 0.01920 0.01976 0.02118 0.02124 0.02137 0.02152 0.02156 0.02167 0.02259 0.02460 0.03061 0.04138 0.14002 0.15395 0.15984 0.16009 0.16016 0.16041 0.16049 0.21919 0.22498 0.22621 0.23630 0.24256 0.24670 0.25155 0.25353 0.32800 0.33439 0.35115 0.35246 0.35250 0.35331 0.37430 0.39787 0.42113 0.43516 0.44447 0.44980 0.45658 0.46247 0.46377 0.47048 0.47900 0.54490 0.66320 0.87641 RFO step: Lambda=-3.39308517D-07. 1 2 0.00029075 0.00000022 0.00000102 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.39297 2.70442 2.71743 2.64197 2.67045 2.49133 1.94962 1.94962 2.71442 2.78626 2.68279 2.68707 2.65419 2.06917 2.65452 2.06738 2.06615 2.69087 2.06922 2.07025 2.09063 2.04743 2.14513 2.04292 1.90286 1.90295 1.91123 2.09189 2.09838 2.09292 2.13710 2.06779 2.07829 2.09372 2.21427 1.97520 2.09313 2.06548 2.12457 2.09652 2.05945 2.12722 2.17413 1.99290 2.11615 2.09476 2.09588 2.09255 2.10529 2.08903 2.08886 1.04179 -1.04403 -2.09954 2.09782 0.00053 3.14127 -3.14134 -0.00059 -3.14147 0.00010 0.00039 -3.14123 -0.00017 3.14140 0.00003 -3.14154 -0.00009 3.14153 3.14156 -0.00002 3.14111 0.00044 -0.00053 -3.14120 0.00001 3.14156 -3.14153 0.00002 -3.14156 0.00002 0.00001 3.14159 0.00000 3.14158 -3.14155 0.00003 0.00000 3.14158 -3.14158 0.00001 0.00000 -3.14159 -3.14158 0.00002 -0.00015 -0.00009 0.00000 -0.00017 -0.00003 0.00004 0.00007 0.00007 -0.00010 -0.00002 0.00013 0.00010 -0.00013 0.00000 -0.00012 0.00000 0.00001 0.00011 -0.00001 -0.00001 -0.00006 0.00005 0.00001 -0.00002 0.00009 0.00007 -0.00003 -0.00002 -0.00003 0.00004 0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -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 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00001 0.00009 0.00009 0.00003 0.00006 -0.00003 -0.00002 0.00005 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00014 0.00013 -0.00019 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00009 -0.00007 -0.00001 0.00006 -0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00003 -0.00016 0.00008 -0.00015 0.00009 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00004 -0.00003 -0.00003 0.00004 0.00003 0.00003 0.00001 0.00017 -0.00009 0.00018 -0.00008 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00070 0.00025 -0.00035 -0.00006 0.00006 -0.00011 -0.00010 -0.00025 -0.00012 0.00032 0.00025 -0.00032 -0.00001 -0.00028 0.00001 0.00004 0.00025 -0.00003 -0.00004 -0.00017 0.00026 -0.00009 -0.00010 0.00082 0.00079 0.00068 -0.00004 -0.00012 0.00015 0.00011 -0.00017 0.00006 -0.00013 0.00011 0.00002 0.00004 -0.00031 0.00027 0.00003 -0.00019 0.00017 0.00009 0.00007 -0.00016 0.00006 0.00017 -0.00023 -0.00008 0.00018 -0.00010 0.00099 -0.00079 0.00090 -0.00088 -0.00041 0.00024 -0.00031 0.00033 -0.00006 -0.00005 -0.00016 -0.00014 0.00009 0.00013 -0.00007 -0.00009 0.00011 0.00007 0.00005 0.00001 0.00039 -0.00030 0.00045 -0.00025 -0.00001 0.00002 -0.00006 -0.00003 -0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00024 -0.00070 0.00027 -0.00032 -0.00006 0.00006 -0.00002 -0.00002 -0.00023 -0.00006 0.00029 0.00023 -0.00028 -0.00001 -0.00024 0.00001 0.00003 0.00024 -0.00002 -0.00004 -0.00019 0.00027 -0.00009 -0.00007 0.00097 0.00093 0.00049 -0.00003 -0.00010 0.00013 0.00010 -0.00016 0.00007 -0.00012 0.00011 0.00001 0.00002 -0.00022 0.00020 0.00002 -0.00014 0.00012 0.00009 0.00009 -0.00017 0.00006 0.00014 -0.00020 -0.00007 0.00017 -0.00009 0.00096 -0.00075 0.00087 -0.00085 -0.00056 0.00032 -0.00046 0.00042 -0.00008 -0.00007 -0.00019 -0.00017 0.00011 0.00017 -0.00010 -0.00012 0.00015 0.00009 0.00008 0.00002 0.00056 -0.00040 0.00063 -0.00032 -0.00002 0.00002 -0.00009 -0.00005 -0.00007 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00002 2.39273 2.70372 2.71770 2.64165 2.67039 2.49139 1.94960 1.94961 2.71419 2.78620 2.68307 2.68730 2.65391 2.06917 2.65428 2.06739 2.06618 2.69110 2.06920 2.07022 2.09044 2.04770 2.14504 2.04285 1.90382 1.90388 1.91172 2.09185 2.09828 2.09305 2.13720 2.06763 2.07836 2.09360 2.21438 1.97521 2.09316 2.06526 2.12477 2.09653 2.05931 2.12734 2.17422 1.99299 2.11598 2.09482 2.09602 2.09234 2.10522 2.08920 2.08877 1.04276 -1.04478 -2.09868 2.09697 -0.00004 3.14159 3.14139 -0.00017 -3.14156 0.00003 0.00020 -3.14140 -0.00006 3.14158 -0.00008 3.14152 0.00007 -3.14156 -3.14155 0.00000 -3.14151 0.00004 0.00010 -3.14152 -0.00001 3.14159 3.14156 -0.00003 3.14156 -0.00003 0.00000 -3.14158 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000045 0.001289 0.000291 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.697917e-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 1 2 2 2 3 3 4 4 5 5 5 6 8 8 9 9 10 11 11 12 7 4 7 10 6 10 18 19 6 7 8 9 11 13 12 14 15 12 16 17 1.2663 1.4311 1.438 1.3981 1.4131 1.3184 1.0317 1.0317 1.4364 1.4744 1.4197 1.4219 1.4045 1.095 1.4047 1.094 1.0934 1.4239 1.095 1.0955 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 4 4 7 6 2 2 18 6 6 7 3 3 5 1 1 2 5 5 11 6 6 12 2 2 3 8 8 12 9 9 11 2 2 2 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 7 10 10 10 18 19 19 7 8 8 5 9 9 2 5 5 11 13 13 12 14 14 3 15 15 12 16 16 11 17 17 119.7842 117.3089 122.9069 117.051 109.0256 109.0313 109.5055 119.8563 120.2283 119.9154 122.4468 118.4758 119.0774 119.9611 126.8684 113.1705 119.9277 118.3433 121.729 120.1217 117.9975 121.8808 124.5686 114.1848 121.2466 120.0208 120.085 119.8942 120.6241 119.6928 119.6831 -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 = 0.0|-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 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 7 7 10 10 4 4 10 10 4 4 7 7 10 10 6 6 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 13 13 6 6 14 14 8 8 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 4 4 4 4 7 7 7 7 10 10 10 10 6 6 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 18 19 18 19 1 5 1 5 3 15 3 15 5 9 2 15 3 9 3 9 1 2 1 2 11 13 11 13 12 14 12 14 12 16 12 16 11 17 11 17 9 17 9 59.6902 -59.8185 -120.295 120.1962 0.0302 179.9815 180.0146 -0.0341 -179.993 0.0057 0.0223 -179.9791 -0.0097 179.9892 0.0015 180.003 -0.0049 -180.0038 -180.0021 -0.001 -180.0274 0.0253 -0.0302 -179.9775 0.0006 179.9982 180.0034 0.001 180.0018 0.0009 0.0007 -180.0001 0.0 -180.001 -179.9975 0.0015 -0.0001 179.9994 180.0008 0.0003 -0.0002 180.0002 -179.9993 -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 0 154.1051 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:19O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;;s3s5;s1s2s5;s5;s6;s2s3;s8;s9s11;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.332915 0.000000 4.104621 2.361376 0.000000 2.768771 1.388995 3.592850 0.000000 2.356283 2.405005 2.466565 3.691168 0.000000 3.602284 2.715884 1.408635 4.103339 1.404717 0.000000 1.226458 1.391293 2.878195 2.380633 1.483198 2.485997 0.000000 2.815834 3.700899 3.740993 4.872468 1.398372 2.438494 2.499691 0.000000 4.765449 4.115039 2.417061 5.501987 2.412034 1.399251 3.765048 2.794583 0.000000 3.582490 1.377068 1.292267 2.378469 2.753973 2.305926 2.439756 4.151577 3.576334 0.000000 4.207936 4.817230 4.216373 6.091661 2.413362 2.808172 3.775257 1.394138 2.418301 4.961977 0.000000 5.007972 4.982157 3.702844 6.353677 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-0.22241 -0.17258 -0.03967 -0.04971 -0.18324 -0.14593 0.26688 -0.22356 -0.03850 -0.11433 0.19252 0.00672 -0.02587 0.04139 0.37859 -0.32416 0.22591 -0.60816 -0.16022 -0.73616 -0.74431 -0.01616 -0.34542 -0.37962 0.01873 0.04040 0.11779 0.01826 -0.44492 0.05297 -0.04196 -0.05601 -0.35737 -0.35182 -0.79291 -1.65310 0.08082 -0.68009 -0.56069 0.03651 -0.57820 -0.04721 0.52368 0.01027 -0.04041 -0.22524 -0.16074 0.11150 -0.12046 -0.08646 -0.16357 -0.19832 -0.08271 -0.04124 0.01971 0.00202 -0.00828 0.02417 0.01025 -0.01490 -0.00936 -0.07212 0.04706 -0.00265 -0.00701 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|19 H 1S|2S 1.13247 0.85921 0.97411 0.83993 1.32126 1.06182 1.01642 0.42596 0.21512 0.35726 1.15916 0.83100 0.83627 0.65569 0.92185 1.01092 1.17055 0.07947 0.05966 0.43870 1.15968 0.83033 0.88391 0.73001 0.94459 1.13834 0.87111 -0.10780 0.27258 0.28255 1.15946 0.83083 0.86387 0.78907 0.80694 1.24805 0.98136 0.10163 0.50058 0.15777 1.17427 0.81380 0.75411 0.44804 0.91254 0.92997 0.80210 -0.00137 -0.16740 0.23824 1.17432 0.81387 0.76395 0.36109 0.91716 0.89670 0.79631 -0.06225 0.03515 0.22157 1.17440 0.81394 0.78899 0.15549 0.91357 0.86417 0.76627 0.10511 0.05787 0.16080 1.17436 0.81399 0.75568 0.54960 0.92326 0.96488 0.74033 0.02154 0.17332 0.21150 1.17436 0.81401 0.75680 0.52857 0.92003 0.95676 0.75154 0.03977 0.16821 0.22291 1.17438 0.81423 0.78169 0.40702 0.95189 0.85112 0.79377 0.21635 0.13864 0.19733 1.17438 0.81411 0.75678 0.52107 0.94035 0.93524 0.75127 0.06401 0.03713 0.23873 1.17440 0.81411 0.75902 0.50916 0.95031 0.92571 0.74482 0.13990 -0.04414 0.23738 0.51317 0.20941 0.51557 0.22262 0.51235 0.23425 0.51943 0.24035 0.51942 0.24034 0.50654 0.19697 0.50650 0.19701 -0.3245 -2.8990 0.0016 2.9171 -49.7951 -77.2767 -69.3166 14.1737 0.0003 -0.0011 15.6677 -11.8139 -3.8538 14.1737 0.0003 -0.0011 -12.9015 2.4862 0.0003 22.9228 -40.1533 0.0053 -12.4683 1.2428 0.0128 0.0078 -1370.8806 -743.5326 -74.7308 113.8784 0.0302 32.3938 -0.0004 -0.0130 -0.0065 -380.9018 -288.3697 -135.2545 -0.0150 -0.0065 -4.5553 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:19O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;;s3s5;s1s2s5;s5;s6;s2s3;s8;s9s11;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.343113 0.000000 4.192340 2.405046 0.000000 2.785072 1.431118 3.662162 0.000000 2.453135 2.431105 2.497662 3.767620 0.000000 3.714895 2.756372 1.413140 4.183862 1.436407 0.000000 1.266304 1.438002 2.929855 2.482027 1.474428 2.519101 0.000000 2.950227 3.750773 3.783707 4.977114 1.419670 2.476290 2.505443 0.000000 4.911371 4.178213 2.436179 5.604766 2.463820 1.421934 3.813883 2.842228 0.000000 3.628403 1.398072 1.318354 2.416318 2.783620 2.330142 2.491362 4.202000 3.621551 0.000000 4.352188 4.874690 4.256363 6.201567 2.444954 2.843658 3.792276 1.404535 2.457373 5.015984 0.000000 5.160232 5.041372 3.725775 6.460044 2.825240 2.449461 4.299668 2.449812 1.404711 4.779178 1.423946 0.000000 2.630228 4.105458 4.659271 5.121263 2.165731 3.457000 2.693235 1.094959 3.936894 4.847962 2.188431 3.454711 0.000000 5.849563 4.782339 2.623845 6.165060 3.445302 2.163161 4.679574 3.936001 1.094010 3.934751 3.460305 2.189376 5.030463 0.000000 4.441225 2.098217 2.104498 2.517558 3.874018 3.346980 3.429715 5.293284 4.535070 1.093361 6.094702 5.775849 5.910004 4.664934 0.000000 5.032223 5.861473 5.351150 7.136253 3.439142 3.938591 4.674320 2.171082 3.444981 6.090711 1.094982 2.186508 2.529325 4.363746 7.174626 0.000000 6.236979 6.106853 4.601901 7.531755 3.920754 3.440945 5.395180 3.438627 2.167486 5.746721 2.184679 1.095532 4.359732 2.525289 6.694981 2.512197 0.000000 2.744171 2.018696 4.258656 1.031697 4.077610 4.649403 2.727512 5.162352 6.051450 3.085365 6.437054 6.809927 5.178515 6.670037 3.225347 7.312907 7.888023 0.000000 2.745494 2.018763 4.258193 1.031695 4.078018 4.649297 2.728459 5.162935 6.051249 3.084837 6.437405 6.809948 5.179422 6.669608 3.224483 7.313362 7.887968 1.685109 0.000000 1.9664955 0.7806442 0.5605855 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3551 LenP2D= 12838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.33D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -547.542373836656 -547.290552624485 0.251821212171 -547.634657735332 -0.344105110848 -547.784899446854 -0.150241711522 -547.786640821300 -0.001741374446 -547.794585331616 -0.007944510316 -547.794904674937 -0.000319343320 -547.794948602286 -0.000043927349 -547.794961064329 -0.000012462043 -547.794861174808 0.000099889520 -547.794860959425 0.000000215384 -547.794861445975 -0.000000486550 -547.794861454814 -0.000000008839 -547.794861469076 -0.000000014262 -547.794861470055 -0.000000000979 -547.794861470112 -0.000000000057 -547.794861470135 -0.000000000023 -547.794861470 17 5.460903383556e+02 -2.597852982372e+03 8.439013682134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27656580e-01 -1.14056820e+00 6.12460680e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.025191219 0.044216411 -0.000024766 0.000784836 -0.001739074 -0.000020249 0.018418960 -0.015828839 0.000035221 -0.028618692 -0.003568397 0.000088838 -0.017313139 0.000913579 -0.000011965 0.002250093 -0.012852140 -0.000044028 0.042422900 -0.007094469 0.000046557 0.005219064 0.009628018 0.000015418 0.014353150 -0.012138052 0.000002496 -0.006893137 -0.013177330 -0.000011074 0.003666197 0.013709516 0.000006970 0.005789219 -0.011852604 -0.000006345 -0.007057429 0.003771486 -0.000003394 -0.002857271 -0.005576991 0.000002181 0.002505200 0.000558497 -0.000005919 0.004234572 0.004589113 -0.000004685 0.005723673 -0.002496659 0.000003957 -0.008739501 0.004452543 -0.014407301 -0.008697474 0.004485392 0.014338088 0.044216411 0.011993122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -547.821101971926 -547.821297030855 -0.000195058929 -547.821294628162 0.000002402693 -547.821299219048 -0.000004590886 -547.821299563441 -0.000000344393 -547.821255600144 0.000043963297 -547.821255644600 -0.000000044456 -547.821255657058 -0.000000012458 -547.821255699141 -0.000000042082 -547.821255704983 -0.000000005842 -547.821255705047 -0.000000000064 -547.821255705064 -0.000000000016 -547.821255705065 -0.000000000001 -547.821255705 13 5.452707130503e+02 -2.577235868691e+03 8.340904582710e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 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 -18.755111 -14.096238 -14.044612 -14.012276 -10.021192 -9.989415 -9.961410 -9.936889 -9.927079 -9.924392 -9.923676 -9.920258 -0.985349 -0.931016 -0.878428 -0.790127 -0.765767 -0.709441 -0.693409 -0.623961 -0.597264 -0.554192 -0.514273 -0.510514 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0.00753 -0.00282 -0.00016 0.00940 0.00537 0.00536 0.00216 -0.02412 -0.00728 0.01756 0.06095 0.12235 0.02702 -0.01394 0.02548 0.00263 -0.07122 -0.00563 0.00164 -0.02418 0.01078 -0.05613 0.00086 -0.07964 0.01091 -0.00128 0.02241 -0.02255 0.05401 0.07902 0.02978 0.03202 -0.14717 -0.77136 -0.69740 -0.29676 -0.73429 -0.17848 -0.01417 -1.27819 -0.01040 -0.26756 -0.16084 0.27073 0.32688 0.10806 0.06962 -0.25546 -0.21954 -0.12814 0.16047 -0.08822 -0.24105 -0.06157 -0.15762 -0.18623 0.18816 -0.02011 0.11161 -0.03029 -0.04025 -0.22575 -0.19983 0.23589 0.00021 0.00320 0.05384 -0.20301 0.18862 0.11462 -0.29537 -0.49832 -0.00242 -0.46163 -0.05546 -0.83648 -0.19758 -0.04935 -0.80773 0.03041 0.24339 -0.15437 0.05012 0.13080 0.31685 0.00218 -0.62465 -0.11987 -0.39020 -0.33630 -1.17973 0.10383 -1.47936 0.14270 0.08453 -0.16104 -0.50235 -0.01631 0.56888 0.06233 0.14885 -0.15648 0.22056 0.27445 -0.23248 -0.10102 -0.10145 -0.06492 0.04186 -0.03061 0.01682 0.01530 -0.00257 0.03268 0.00150 -0.02765 -0.01187 -0.06910 0.05166 -0.00708 0.00986 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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|19 H 1S|2S 1.13253 0.85918 0.97326 0.85836 1.27100 1.06936 1.03409 0.41696 0.25835 0.38546 1.15930 0.83095 0.83668 0.69826 0.89721 0.99955 1.14720 0.11146 0.06369 0.43442 1.15975 0.83028 0.88678 0.75461 0.93722 1.11862 0.87408 -0.08967 0.26902 0.29556 1.15947 0.83094 0.85600 0.79763 0.82656 1.21092 0.98129 0.17605 0.46370 0.19549 1.17430 0.81386 0.75052 0.46010 0.89822 0.92052 0.80755 -0.03038 -0.19493 0.24573 1.17439 0.81389 0.76414 0.40054 0.91719 0.87861 0.77928 -0.06335 0.04486 0.21978 1.17451 0.81391 0.78695 0.21385 0.90740 0.83540 0.75343 0.12934 0.05737 0.17970 1.17439 0.81401 0.75561 0.56266 0.91960 0.95231 0.73592 0.02415 0.16550 0.21836 1.17440 0.81404 0.75643 0.54321 0.90784 0.95270 0.75034 0.04974 0.14638 0.22757 1.17448 0.81421 0.78850 0.43304 0.94147 0.85349 0.76068 0.12853 0.14876 0.18587 1.17441 0.81415 0.75543 0.53838 0.93040 0.92410 0.75110 0.05758 0.04823 0.24276 1.17444 0.81414 0.75924 0.52672 0.94629 0.91381 0.73598 0.13949 -0.04674 0.23991 0.50986 0.21923 0.51125 0.22719 0.50907 0.21729 0.51484 0.24927 0.51496 0.24940 0.49444 0.18822 0.49444 0.18824 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C H H H H H H H -0.258541 -0.178740 -0.036255 -0.498054 0.154503 0.070677 0.148134 -0.322524 -0.322640 -0.229029 -0.236532 -0.203278 0.270907 0.261559 0.273634 0.235887 0.235640 0.317341 0.317312 0.00000 1.62889193e-01 2.54069025e-02 6.70218550e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4140 0.0646 0.0017 0.4190 -53.8991 -76.1245 -69.6854 2.3458 -0.0056 -0.0025 12.6706 -9.5548 -3.1158 2.3458 -0.0056 -0.0025 12.8270 22.6144 0.0011 20.7302 13.8898 0.0302 -12.5348 8.3882 -0.0002 0.0055 -1511.8881 -762.8129 -75.6992 -94.4796 -0.0915 24.8356 0.0041 -0.0242 0.0090 -390.9085 -295.4888 -141.0492 -0.0212 0.0035 -13.6702 0 -547.8212557 7.463E-9 9.873E-5 9.4202796,-7.1037693,-2.3165103,1.7440595,-0.0041963,-0.0018369 C01 [X(C8H7N3O1)] 0.1628892 0.0254069 0.0006702 @ 0.000036605 -0.000143554 -0.000044131 -0.000046483 -0.000238847 -0.000031402 0.000073344 -0.000032460 0.000004316 0.000237917 0.000025473 -0.000004378 -0.000110562 -0.000143512 -0.000035073 -0.000164905 0.000127500 -0.000002832 -0.000022220 0.000142130 0.000116023 0.000278308 0.000054663 -0.000005194 0.000183311 0.000059671 0.000002175 -0.000092980 0.000223047 -0.000005896 -0.000187236 0.000139776 0.000001620 -0.000016062 -0.000214385 0.000000412 -0.000026509 -0.000015000 0.000001266 -0.000021169 -0.000012653 -0.000000433 0.000005256 -0.000016389 -0.000000013 0.000016212 -0.000030713 0.000000745 -0.000009624 0.000014920 -0.000000687 -0.000069285 0.000027816 -0.000048881 -0.000063917 0.000032516 0.000052362 154.1051 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:19O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;;s3s5;s1s2s5;s5;s6;s2s3;s8;s9s11;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000063125 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.1051 0 1 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:19O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;;s3s5;s1s2s5;s5;s6;s2s3;s8;s9s11;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10628.inp" -scrdir="/scratch/" chk=000063125-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 000063125 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000265 0.000098 0.001931 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.755313e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.0533992442 134 316 134 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:19O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;;s3s5;s1s2s5;s5;s6;s2s3;s8;s9s11;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.343113 0.000000 4.192340 2.405047 0.000000 2.785072 1.431118 3.662162 0.000000 2.453134 2.431105 2.497663 3.767620 0.000000 3.714896 2.756372 1.413140 4.183863 1.436408 0.000000 1.266303 1.438002 2.929856 2.482027 1.474427 2.519102 0.000000 2.950227 3.750773 3.783707 4.977114 1.419670 2.476289 2.505443 0.000000 4.911371 4.178213 2.436179 5.604767 2.463821 1.421934 3.813884 2.842228 0.000000 3.628402 1.398072 1.318355 2.416318 2.783620 2.330143 2.491363 4.202000 3.621551 0.000000 4.352189 4.874691 4.256364 6.201567 2.444955 2.843658 3.792277 1.404536 2.457374 5.015985 0.000000 5.160232 5.041372 3.725775 6.460044 2.825241 2.449461 4.299668 2.449812 1.404711 4.779178 1.423946 0.000000 2.630228 4.105459 4.659272 5.121263 2.165731 3.457001 2.693234 1.094960 3.936894 4.847963 2.188432 3.454712 0.000000 5.849563 4.782340 2.623845 6.165060 3.445303 2.163161 4.679575 3.936000 1.094010 3.934751 3.460305 2.189376 5.030464 0.000000 4.441224 2.098217 2.104498 2.517559 3.874018 3.346980 3.429715 5.293284 4.535069 1.093361 6.094702 5.775849 5.910004 4.664934 0.000000 5.032223 5.861473 5.351150 7.136253 3.439142 3.938591 4.674320 2.171082 3.444981 6.090711 1.094982 2.186507 2.529325 4.363745 7.174626 0.000000 6.236979 6.106854 4.601901 7.531756 3.920755 3.440945 5.395181 3.438626 2.167486 5.746721 2.184679 1.095532 4.359732 2.525289 6.694981 2.512197 0.000000 2.744171 2.018696 4.258657 1.031697 4.077610 4.649404 2.727512 5.162352 6.051450 3.085365 6.437055 6.809927 5.178515 6.670038 3.225347 7.312907 7.888024 0.000000 2.745493 2.018763 4.258193 1.031695 4.078018 4.649297 2.728458 5.162935 6.051249 3.084837 6.437406 6.809948 5.179422 6.669608 3.224483 7.313362 7.887968 1.685110 0.000000 C8H7N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:11,12,8,9,10,5,6,7,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.1/rA:19O1NN2NC3C3C3C3C3C3C3C3HHHHHHH/rB:;;s2;;s3s5;s1s2s5;s5;s6;s2s3;s8;s9s11;s8;s9;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 1.9664954 0.7806441 0.5605854 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= 3741 NPrTT= 19579 LenC2= 3551 LenP2D= 12838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.33D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -547.589511683868 -547.307389683233 0.282122000636 -547.646113339801 -0.338723656568 -547.808961025243 -0.162847685443 -547.811408306218 -0.002447280974 -547.820794996095 -0.009386689877 -547.821265791941 -0.000470795846 -547.821325708045 -0.000059916105 -547.821343621743 -0.000017913698 -547.821261771971 0.000081849772 -547.821261351502 0.000000420469 -547.821262055583 -0.000000704081 -547.821262058683 -0.000000003099 -547.821262072337 -0.000000013655 -547.821262073354 -0.000000001016 -547.821262073415 -0.000000000062 -547.821262073447 -0.000000000031 -547.821262073443 0.000000000004 -547.821262073 18 5.452706681031e+02 -2.577235687183e+03 8.340903577619e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.44D-15 1.67D-09 XBig12= 4.18D+02 1.43D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.44D-15 1.67D-09 XBig12= 1.19D+02 1.62D+00. 57 vectors produced by pass 2 Test12= 6.44D-15 1.67D-09 XBig12= 8.76D-01 1.18D-01. 57 vectors produced by pass 3 Test12= 6.44D-15 1.67D-09 XBig12= 7.03D-04 3.36D-03. 49 vectors produced by pass 4 Test12= 6.44D-15 1.67D-09 XBig12= 1.79D-07 4.85D-05. 12 vectors produced by pass 5 Test12= 6.44D-15 1.67D-09 XBig12= 1.66D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 6.44D-15 1.67D-09 XBig12= 2.41D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 291 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.255 0.252 116.927 0.000 -0.003 46.943 329.257 -14.761 280.612 0.003 -0.003 70.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT575.100S Fri Jun 2 19:37:55 2017 -18.75511 -14.09624 -14.04461 -14.01228 -10.02119 -9.98942 -9.96141 -9.93689 -9.92708 -9.92439 -9.92368 -9.92026 -0.98535 -0.93102 -0.87843 -0.79013 -0.76577 -0.70944 -0.69341 -0.62396 -0.59726 -0.55419 -0.51427 -0.51051 -0.49085 -0.47991 -0.43487 -0.42467 -0.40512 -0.40133 -0.39389 -0.37166 -0.34438 -0.33591 -0.33245 -0.32817 -0.27022 -0.24664 -0.24471 -0.23108 -0.22507 -0.21696 -0.08698 -0.07963 -0.02498 0.01078 0.03218 0.07781 0.09291 0.10615 0.11546 0.12603 0.12887 0.13253 0.14588 0.16045 0.18365 0.18693 0.21178 0.22816 0.22998 0.23852 0.26155 0.26525 0.27418 0.28181 0.28916 0.30403 0.31404 0.31614 0.33711 0.34292 0.34912 0.35973 0.37009 0.38956 0.39211 0.39810 0.41839 0.42171 0.42520 0.43358 0.45341 0.49146 0.49601 0.51158 0.51693 0.52511 0.55033 0.58933 0.59882 0.60706 0.61114 0.62023 0.66570 0.66608 0.69845 0.70757 0.76354 0.78863 0.81078 0.83948 0.86098 0.90567 0.91796 0.91864 0.92786 0.93819 0.97526 0.98939 1.00881 1.10205 1.11484 1.13688 1.17688 1.20795 1.25295 1.29956 1.39228 1.45824 1.48432 1.68509 22.26702 22.44301 22.48836 22.56147 22.58112 22.66145 22.67005 22.75947 31.38544 31.44574 31.53482 41.54614 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C H H H H H H H -0.258545 -0.178712 -0.036226 -0.498036 0.154542 0.070585 0.148142 -0.322529 -0.322621 -0.229070 -0.236537 -0.203273 0.270908 0.261557 0.273648 0.235890 0.235638 0.317334 0.317305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N C C C C C C C C -0.258545 -0.178712 -0.036226 0.136603 0.154542 0.070585 0.148142 -0.051622 -0.061064 0.044578 -0.000647 0.032365 0.00000 1.63548025e-01 2.09889235e-02 6.70350746e-04 1.63255343e+02 2.51590344e-01 1.16927210e+02 1.80311705e-04 -2.69852532e-03 4.69433985e+01 -5.4485 -0.0004 -0.0001 0.0007 13.5021 14.7186 73.3572 113.2332 134.9591 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 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 73.2818 113.1966 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