Gaussian 09 GINC-KIMIK2023 CBGUSER 000200631 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:11,12,8,9,7,13,4,6,5,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s6;s8;s9s11;s2s10;s7;s3;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29642.inp" -scrdir="/scratch/" chk=000200631.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000200631 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 13 13 10 13 22 5 7 15 5 6 8 9 7 10 14 11 16 12 17 13 12 18 19 20 21 1.2176 1.4269 0.9989 1.415 1.3934 1.003 1.4317 1.4461 1.4081 1.4077 1.3973 1.4549 1.0795 1.3837 1.0931 1.3846 1.0848 1.5285 1.4205 1.0896 1.0899 1.107 1.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 5 5 7 5 5 6 3 3 4 4 4 7 3 3 6 4 4 11 5 5 12 1 1 6 8 8 12 9 9 11 2 2 2 10 10 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 7 15 15 6 8 8 4 9 9 7 10 10 6 14 14 11 16 16 12 17 17 6 13 13 12 18 18 11 19 19 10 20 21 20 21 21 109.9567 108.7175 125.2505 126.032 107.1128 119.4366 133.4506 107.3608 130.5627 122.0765 107.2671 124.3917 128.3411 109.5418 121.7995 128.6587 118.3322 119.1396 122.5281 116.9357 121.2284 121.8359 124.5028 118.1077 117.3895 121.5472 119.9507 118.5021 121.6718 119.8196 118.5086 111.1658 105.9524 105.9461 111.898 111.8976 109.6489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 22 22 22 7 7 15 15 5 5 15 15 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 10 10 4 4 7 7 4 4 16 16 5 5 17 17 1 1 1 6 6 6 8 8 18 18 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 10 20 21 4 9 4 9 6 14 6 14 3 9 3 9 7 10 7 10 11 16 11 16 12 17 12 17 3 14 3 14 1 13 1 13 12 18 12 18 11 19 11 19 2 20 21 2 20 21 9 19 9 19 -0.0564 121.7216 -121.83 0.0012 -179.999 -179.9982 0.0015 -0.0013 -179.9999 179.9981 -0.0005 -0.0007 179.9995 179.9989 -0.0009 -0.0001 179.9988 -179.9996 -0.0007 0.001 -179.9981 -179.9995 0.0014 -179.9996 0.0008 0.0001 -179.9994 0.0008 179.9993 -179.998 0.0005 -0.0306 179.9704 179.968 -0.031 -0.0005 179.9999 179.9986 -0.0011 0.0004 -179.9997 180.0 -0.0001 0.0288 -118.218 118.2675 -179.9721 61.7811 -61.7334 -0.0003 179.9999 179.9994 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 132 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= 4656 NPrTT= 24171 LenC2= 4342 LenP2D= 15313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.81D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00458 0.01242 0.01361 0.01610 0.01630 0.01687 0.01704 0.01758 0.01837 0.01973 0.01983 0.02031 0.02072 0.02142 0.02156 0.02192 0.02980 0.06848 0.07816 0.10433 0.13074 0.14088 0.15501 0.16000 0.16000 0.16003 0.16014 0.17199 0.19530 0.21919 0.22448 0.22811 0.24275 0.24631 0.24851 0.24938 0.25213 0.29772 0.32797 0.32953 0.34443 0.34766 0.34841 0.34916 0.35453 0.35822 0.36046 0.36395 0.41049 0.41621 0.41772 0.43285 0.43842 0.44573 0.46206 0.46818 0.47074 0.47900 0.49979 0.75818 RFO step: Lambda=-1.57692818D-06. 1 2 3 0.00142998 0.00000363 0.00000000 0.00000207 0.00000039 0.00000039 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 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.41468 2.73132 1.89559 2.66533 2.61790 1.92492 2.71147 2.76074 2.67922 2.66549 2.66232 2.75166 2.05750 2.66377 2.06516 2.66496 2.06988 2.91774 2.69401 2.06997 2.07006 2.09775 2.09770 1.84296 1.91624 2.18243 2.18451 1.86895 2.08093 2.33330 1.86934 2.27021 2.14364 1.86221 2.21726 2.20371 1.90804 2.11325 2.26190 2.06562 2.09170 2.12586 2.04071 2.12970 2.11278 2.14518 2.04516 2.09283 2.12002 2.08564 2.07752 2.11545 2.08331 2.08442 1.92932 1.91708 1.91715 1.90560 1.90598 1.88816 -0.00314 2.10080 -2.10760 0.00020 -3.14139 3.14148 -0.00010 -0.00024 3.14137 -3.14152 0.00008 -0.00008 3.14151 3.14156 -0.00004 -0.00006 -3.14026 3.14148 0.00127 -0.00004 3.14146 -3.14156 -0.00007 -3.14154 0.00008 0.00006 -3.14151 0.00018 -3.14143 3.14039 -0.00121 0.00411 3.13876 -3.13583 -0.00118 0.00008 3.14151 -3.14141 0.00002 -0.00001 -3.14159 3.14156 -0.00002 -0.00154 -2.11232 2.10957 -3.13658 1.03583 -1.02547 -0.00006 3.14152 -3.14149 0.00009 -0.00021 0.00040 0.00006 -0.00004 -0.00009 0.00008 -0.00006 0.00005 0.00004 0.00000 0.00000 0.00017 0.00004 0.00001 0.00003 0.00000 0.00006 0.00004 0.00008 0.00001 0.00002 0.00004 -0.00002 0.00032 0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00009 0.00009 0.00003 -0.00008 -0.00014 -0.00001 0.00001 0.00003 0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00013 0.00010 -0.00014 0.00010 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00005 0.00018 -0.00005 -0.00017 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00080 0.00011 -0.00038 0.00000 0.00023 -0.00014 0.00028 0.00011 0.00000 0.00002 0.00062 0.00012 0.00017 0.00003 0.00015 0.00017 0.00039 0.00014 0.00006 0.00006 -0.00005 -0.00007 0.00057 0.00028 0.00016 -0.00044 -0.00006 -0.00007 0.00013 -0.00001 -0.00025 0.00026 0.00001 -0.00030 0.00028 -0.00023 -0.00049 0.00072 -0.00012 0.00025 -0.00013 -0.00010 0.00005 0.00005 -0.00012 0.00050 -0.00036 0.00015 -0.00003 -0.00012 -0.00013 0.00009 0.00004 0.00031 0.00071 0.00037 -0.00064 -0.00093 0.00016 0.00134 0.00120 0.00206 -0.00015 -0.00012 -0.00002 0.00001 0.00026 0.00008 0.00013 -0.00005 -0.00002 -0.00005 0.00006 0.00003 0.00017 0.00009 0.00008 0.00000 -0.00003 -0.00004 0.00007 0.00006 -0.00005 -0.00003 -0.00001 0.00001 -0.00027 -0.00006 -0.00018 0.00002 -0.00306 0.00221 -0.00316 0.00211 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00486 0.00420 0.00492 -0.00011 -0.00077 -0.00005 0.00000 -0.00002 0.00003 0.00001 -0.00022 -0.00022 -0.00015 0.00025 -0.00008 -0.00011 0.00005 -0.00019 -0.00002 0.00001 -0.00006 -0.00013 -0.00006 -0.00020 0.00004 -0.00019 -0.00006 -0.00035 0.00003 -0.00005 -0.00002 0.00007 0.00006 0.00055 -0.00020 -0.00014 0.00034 0.00001 0.00008 -0.00009 0.00002 0.00016 -0.00018 0.00000 0.00011 -0.00011 0.00017 0.00042 -0.00059 0.00006 -0.00026 0.00021 0.00005 -0.00010 0.00005 0.00026 -0.00024 -0.00001 -0.00013 0.00010 0.00003 0.00013 -0.00005 -0.00008 -0.00013 -0.00030 0.00011 0.00029 0.00036 -0.00032 -0.00117 -0.00109 -0.00160 0.00005 0.00004 -0.00005 -0.00006 -0.00003 -0.00004 0.00006 0.00006 -0.00005 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00098 0.00148 -0.00098 0.00147 0.00002 0.00001 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00092 -0.00065 -0.00063 -0.00323 -0.00297 -0.00295 -0.00001 -0.00001 0.00001 0.00001 -0.00040 0.00058 -0.00004 -0.00013 -0.00008 0.00012 -0.00009 0.00009 0.00009 0.00001 -0.00004 0.00049 0.00006 -0.00003 0.00006 -0.00004 0.00011 0.00004 0.00017 0.00002 0.00004 0.00003 -0.00001 0.00112 0.00008 0.00002 -0.00010 -0.00005 0.00001 0.00004 0.00002 -0.00010 0.00008 0.00001 -0.00018 0.00017 -0.00006 -0.00008 0.00013 -0.00006 -0.00002 0.00008 -0.00005 -0.00005 0.00010 0.00014 0.00025 -0.00037 0.00002 0.00006 -0.00009 0.00000 0.00004 -0.00004 0.00019 0.00041 0.00047 -0.00036 -0.00058 -0.00016 0.00016 0.00011 0.00045 -0.00010 -0.00008 -0.00007 -0.00004 0.00023 0.00004 0.00020 0.00000 -0.00006 -0.00008 0.00003 0.00001 0.00020 0.00011 0.00008 -0.00001 -0.00003 -0.00007 0.00009 0.00006 -0.00001 -0.00001 0.00001 0.00002 -0.00026 -0.00005 -0.00018 0.00004 -0.00404 0.00369 -0.00414 0.00358 0.00003 -0.00001 0.00006 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00395 0.00355 0.00428 -0.00334 -0.00374 -0.00300 0.00000 -0.00002 0.00003 0.00001 2.41429 2.73190 1.89555 2.66521 2.61782 1.92503 2.71139 2.76084 2.67931 2.66550 2.66228 2.75215 2.05756 2.66374 2.06523 2.66492 2.07000 2.91778 2.69418 2.06999 2.07010 2.09778 2.09769 1.84407 1.91632 2.18245 2.18442 1.86890 2.08094 2.33334 1.86936 2.27011 2.14372 1.86222 2.21708 2.20388 1.90798 2.11317 2.26203 2.06556 2.09169 2.12594 2.04066 2.12965 2.11288 2.14532 2.04541 2.09245 2.12005 2.08570 2.07744 2.11544 2.08336 2.08438 1.92950 1.91749 1.91763 1.90524 1.90541 1.88800 -0.00297 2.10091 -2.10714 0.00010 -3.14147 3.14142 -0.00015 0.00000 3.14141 -3.14133 0.00009 -0.00015 3.14142 -3.14159 -0.00002 0.00014 -3.14015 3.14156 0.00127 -0.00007 3.14139 -3.14147 -0.00001 -3.14155 0.00007 0.00007 -3.14149 -0.00009 -3.14148 3.14022 -0.00118 0.00007 -3.14074 -3.13997 0.00240 0.00011 3.14150 -3.14134 0.00005 -0.00003 -3.14158 3.14153 -0.00002 0.00241 -2.10877 2.11386 -3.13992 1.03209 -1.02847 -0.00006 3.14149 -3.14146 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000398 0.000073 0.006531 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.725292e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 13 13 10 13 22 5 7 15 5 6 8 9 7 10 14 11 16 12 17 13 12 18 19 20 21 1.2778 1.4454 1.0031 1.4104 1.3853 1.0186 1.4348 1.4609 1.4178 1.4105 1.4088 1.4561 1.0888 1.4096 1.0928 1.4102 1.0953 1.544 1.4256 1.0954 1.0954 1.1101 1.1101 -DE/DX = -0.0002|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 5 5 7 5 5 6 3 3 4 4 4 7 3 3 6 4 4 11 5 5 12 1 1 6 8 8 12 9 9 11 2 2 2 10 10 20 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 7 15 15 6 8 8 4 9 9 7 10 10 6 14 14 11 16 16 12 17 17 6 13 13 12 18 18 11 19 19 10 20 21 20 21 21 105.5935 109.7924 125.0442 125.1635 107.0831 119.2286 133.6883 107.1055 130.0732 122.8213 106.6966 127.0399 126.2635 109.3224 121.0802 129.5974 118.3515 119.8457 121.8028 116.9239 122.0227 121.0533 122.9098 117.179 119.9101 121.4684 119.4983 119.0333 121.2063 119.3651 119.4286 110.5417 109.8404 109.8446 109.1829 109.2047 108.1837 -DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 22 22 22 7 7 15 15 5 5 15 15 6 6 8 8 5 5 8 8 5 5 6 6 3 3 4 4 4 4 10 10 4 4 7 7 4 4 16 16 5 5 17 17 1 1 1 6 6 6 8 8 18 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 5 5 5 5 7 7 7 7 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 10 20 21 4 9 4 9 6 14 6 14 3 9 3 9 7 10 7 10 11 16 11 16 12 17 12 17 3 14 3 14 1 13 1 13 12 18 12 18 11 19 11 19 2 20 21 2 20 21 9 19 9 -0.1797 120.3671 -120.7565 0.0112 -179.9885 179.9937 -0.006 -0.0135 179.9873 -179.996 0.0048 -0.0047 179.995 -180.0018 -0.0021 -0.0032 -179.9235 179.9933 0.0729 -0.0021 179.9921 -179.9982 -0.004 -179.9969 0.0044 0.0034 -179.9952 0.0101 -179.9907 179.9313 -0.0696 0.2356 -180.1622 -179.6698 -0.0676 0.0047 179.9953 -179.9893 0.0013 -0.0007 -179.9997 179.9979 -0.0011 -0.0882 -121.0268 120.8697 -179.7128 59.3487 -58.7549 -0.0034 179.9956 -179.994 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 0 166.11249999999995 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13244 0.85925 0.96907 0.85689 1.33052 1.08953 0.98761 0.44960 0.19465 0.36314 1.13228 0.85955 0.94218 0.88825 1.10542 0.99853 1.35724 0.40694 0.22315 0.54573 1.15914 0.83113 0.82923 0.72549 0.97985 1.00077 1.13851 0.12218 0.16296 0.45612 1.17429 0.81380 0.75242 0.44168 0.89786 0.93234 0.80419 -0.11040 -0.07417 0.21687 1.17433 0.81393 0.75989 0.31636 0.94425 0.81568 0.83235 -0.09261 0.01038 0.21092 1.17422 0.81388 0.74412 0.43305 0.91222 0.89693 0.85013 -0.10982 -0.17267 0.25860 1.17436 0.81407 0.75442 0.54660 0.83169 0.96001 0.80027 0.10916 0.13415 0.23479 1.17435 0.81400 0.75311 0.55134 0.94525 0.93487 0.75132 0.08762 0.14241 0.22116 1.17430 0.81413 0.74805 0.51405 0.91168 0.94313 0.79607 0.07528 0.11859 0.25273 1.17449 0.81373 0.78861 0.31420 0.95132 0.87628 0.69116 0.09902 0.07877 0.15618 1.17437 0.81411 0.75353 0.51955 0.92166 0.93554 0.76595 -0.02153 0.13013 0.25022 1.17439 0.81415 0.75576 0.51535 0.94248 0.91245 0.76325 0.13052 -0.04554 0.24440 1.17432 0.81415 0.74516 0.61284 0.79891 0.86672 0.96262 0.09249 0.09002 0.21679 0.51652 0.20642 0.49854 0.18867 0.51023 0.20198 0.51918 0.24291 0.51826 0.25070 0.51827 0.25233 0.51146 0.26665 0.51144 0.26665 0.46865 0.16726 4.2601 -4.5851 0.2287 6.2629 -85.7145 -60.1846 -78.9757 1.2332 -0.3882 -0.2685 -10.7562 14.7736 -4.0174 1.2332 -0.3882 -0.2685 139.8279 -27.0659 8.8865 14.7641 -4.6999 7.6305 -7.5331 2.4663 3.6597 -0.8203 -3037.8975 -609.5377 -91.6940 -22.7587 -46.5771 -29.5348 4.2016 -32.8235 8.8990 -470.1325 -476.1024 -153.6472 -0.2279 -8.2014 -5.3229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:11,12,8,9,7,13,4,6,5,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s6;s8;s9s11;s2s10;s7;s3;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.643718 0.000000 4.671699 5.822441 0.000000 3.031823 5.068450 2.288802 0.000000 4.396966 6.144112 1.410433 1.434849 0.000000 2.403090 3.815034 2.279376 1.460923 2.329087 0.000000 3.712239 4.485529 1.385334 2.302560 2.287294 1.408839 0.000000 3.174739 5.655010 3.625682 1.417780 2.460807 2.646845 3.705802 0.000000 5.521196 7.482426 2.557409 2.498462 1.410516 3.684423 3.667223 2.892139 0.000000 1.277794 2.457453 3.688090 2.611011 3.746387 1.456115 2.555766 3.320184 5.045467 0.000000 4.570717 7.063248 4.176489 2.428004 2.787829 3.855240 4.656642 1.409609 2.470715 4.704479 0.000000 5.564709 7.858106 3.768860 2.827270 2.404108 4.256579 4.643759 2.473346 1.410236 5.409809 1.425609 0.000000 2.412269 1.445350 4.426251 3.989973 4.889148 2.597372 3.066032 4.849720 6.272034 1.544001 6.216974 6.817146 0.000000 4.247695 4.357632 2.159146 3.372409 3.314570 2.263997 1.088783 4.757887 4.647829 2.982993 5.744545 5.702111 2.920834 0.000000 5.661118 6.619359 1.018623 3.272182 2.162601 3.258784 2.140589 4.553273 2.913729 4.622452 4.930686 4.277302 5.188427 2.536003 0.000000 2.585769 5.213890 4.467257 2.178661 3.453689 2.972739 4.259352 1.092837 3.984956 3.142516 2.192017 3.471491 4.671627 5.226213 5.446881 0.000000 6.526869 8.336081 2.903222 3.496215 2.197223 4.522566 4.211676 3.987468 1.095334 5.942913 3.467105 2.186807 7.052519 5.061342 2.871553 5.080289 0.000000 5.097213 7.696326 5.270865 3.423603 3.882982 4.790128 5.699862 2.169665 3.450697 5.455614 1.095383 2.178981 6.996182 6.783166 6.021332 2.525015 4.356910 0.000000 6.603007 8.941968 4.700525 3.922462 3.403262 5.350288 5.679318 3.455183 2.168823 6.498380 2.183328 1.095427 7.912418 6.717824 5.070025 4.365849 2.512469 2.495447 0.000000 3.135609 2.100101 4.366190 4.281187 4.998337 2.878434 3.023951 5.262369 6.386362 2.177748 6.572919 7.048706 1.110081 2.681452 5.020904 5.198074 7.082163 7.406338 8.133981 0.000000 3.134939 2.100133 4.358731 4.277016 4.992012 2.874680 3.017161 5.259721 6.379845 2.178010 6.569312 7.043398 1.110053 2.674141 5.012674 5.197359 7.074789 7.403500 8.128465 1.798216 0.000000 1.995698 1.003101 5.952450 4.812041 6.040429 3.762350 4.708245 5.158038 7.298362 2.307179 6.560670 7.497143 1.968429 4.804617 6.838818 4.563152 8.232047 7.084491 8.556001 2.723845 2.726034 0.000000 1.8613532 0.4892224 0.3883718 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= 146 146 146 146 146 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 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= 4656 NPrTT= 24171 LenC2= 4331 LenP2D= 15245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.36D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.673763509911 -590.617941213092 0.055822296819 -590.836911478782 -0.218970265690 -590.862481805403 -0.025570326620 -590.903522141183 -0.041040335780 -590.905940303582 -0.002418162400 -590.906051351084 -0.000111047501 -590.906090067968 -0.000038716884 -590.906094179990 -0.000004112022 -590.906116889468 -0.000022709478 -590.906116592223 0.000000297245 -590.906117061729 -0.000000469507 -590.906117077382 -0.000000015652 -590.906117098123 -0.000000020741 -590.906117098849 -0.000000000726 -590.906117098870 -0.000000000021 -590.906117098883 -0.000000000013 -590.906117099 17 5.886100406124e+02 -2.847877618125e+03 9.339194942204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67603891e+00 -1.80391560e+00 8.99939342e-02 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.001658478 0.079783341 -0.002085636 -0.018011694 0.015040654 -0.000868116 -0.008613162 0.020837302 -0.000764826 0.003976205 -0.008567677 0.000339581 -0.002893160 -0.003319680 -0.000002899 0.002001891 0.006685935 -0.000105047 0.005320583 -0.004302885 0.000243622 -0.017703187 0.005344341 -0.000585040 -0.007753953 -0.016251817 0.000221270 0.000709747 -0.079409057 0.002056949 0.015611850 0.005837187 0.000252213 0.009198582 0.015338194 -0.000164545 -0.012920550 -0.004875813 -0.000218646 -0.003379732 -0.006086408 0.000072036 0.004683417 -0.013175243 0.000457837 0.001029585 0.000581129 0.000011943 0.005713742 -0.004885903 0.000269974 0.001198407 0.003804337 -0.000071280 0.004073128 0.000037968 0.000103249 0.007808298 -0.004716659 -0.000050559 0.007777028 -0.004667824 0.000713149 0.003831453 -0.003031424 0.000174773 0.079783341 0.015534633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -590.914881003836 -590.914908158786 -0.000027154949 -590.914908078925 0.000000079861 -590.914908306322 -0.000000227397 -590.914908370994 -0.000000064672 -590.914908375623 -0.000000004629 -590.914908376107 -0.000000000484 -590.914908376169 -0.000000000061 -590.914908376191 -0.000000000022 -590.914908376 9 5.880792783378e+02 -2.833840709144e+03 9.271860711843e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 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 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 -18.761325 -18.742614 -14.077315 -9.992955 -9.970341 -9.959200 -9.948294 -9.926370 -9.923542 -9.923178 -9.916437 -9.910298 -9.909887 -0.959147 -0.928381 -0.909220 -0.780492 -0.744701 -0.687247 -0.681322 -0.648932 -0.589456 -0.582508 -0.550089 -0.507799 -0.488246 -0.459157 -0.449519 -0.437129 -0.420246 -0.408702 -0.398343 -0.397804 -0.394754 -0.374445 -0.352022 -0.328887 -0.327845 -0.314963 -0.314038 -0.273129 -0.262972 -0.222501 -0.218393 -0.213172 -0.201518 -0.093389 -0.051931 -0.027473 0.026714 0.037122 0.058889 0.085430 0.092239 0.110436 0.111687 0.125039 0.136116 0.139680 0.156440 0.160157 0.165585 0.179337 0.189829 0.202157 0.213820 0.216143 0.240188 0.253531 0.255858 0.273401 0.279602 0.282940 0.300398 0.301488 0.312633 0.331532 0.339899 0.343234 0.343825 0.349735 0.362037 0.366454 0.376968 0.389926 0.394859 0.406497 0.406751 0.414283 0.437478 0.462556 0.477878 0.482718 0.485196 0.506018 0.514088 0.546157 0.561968 0.575968 0.582704 0.600936 0.623934 0.651924 0.674759 0.695947 0.706414 0.709089 0.778887 0.800907 0.810398 0.827045 0.828361 0.866087 0.896680 0.904396 0.932909 0.940868 0.955649 0.995542 1.004875 1.020951 1.060815 1.073432 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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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|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 1.13254 0.85917 0.97166 0.88546 1.32246 1.05157 0.98862 0.46503 0.22154 0.38077 1.13234 0.85949 0.94632 0.90098 1.09501 0.99355 1.35410 0.40520 0.22753 0.53977 1.15915 0.83112 0.82951 0.72803 0.98284 0.99858 1.13518 0.11665 0.16974 0.45168 1.17431 0.81383 0.75164 0.45595 0.88954 0.92837 0.80337 -0.11592 -0.08065 0.21566 1.17434 0.81394 0.76027 0.31699 0.94170 0.81704 0.83320 -0.10414 0.00364 0.21182 1.17425 0.81391 0.74302 0.44749 0.90603 0.88896 0.85019 -0.12127 -0.17060 0.25666 1.17437 0.81408 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0.216425 0.365024 0.00000 1.88476713e+00 -1.96240274e+00 1.04081707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7906 -4.9879 0.2645 6.9209 -87.4772 -60.1552 -79.4469 2.4745 -0.5452 -0.2090 -11.7841 15.5379 -3.7538 2.4745 -0.5452 -0.2090 155.6948 -29.8890 9.1081 17.5483 -8.8479 8.3512 -6.3677 1.5017 3.7365 -0.9887 -3156.6451 -612.3944 -92.6713 -10.4578 -50.8649 -27.1213 4.5184 -34.2428 9.0050 -487.0862 -491.4190 -154.8844 0.4152 -8.9198 -6.5179 0 -590.9149084 9.352E-9 1.354E-4 -8.7611996,11.5520738,-2.7908742,1.8397415,-0.4053396,-0.1554096 C01 [X(C10H9N1O2)] 1.8847671 -1.9624027 0.1040817 @ 0.000009626 -0.000206043 0.000325845 -0.000112876 0.000206613 0.000003676 -0.000099311 0.000185966 -0.000033332 0.000069621 -0.000055066 0.000023291 -0.000044900 0.000025627 -0.000000550 0.000109942 -0.000129395 0.000167471 0.000089146 -0.000028248 0.000068948 0.000026656 0.000035669 0.000003783 -0.000024774 0.000026129 0.000000622 -0.000066023 0.000248547 -0.000769626 -0.000064806 0.000049744 0.000000727 0.000027662 -0.000060479 0.000002355 -0.000056180 -0.000195229 0.000282599 -0.000018056 -0.000032108 0.000004813 0.000029866 -0.000076038 -0.000010345 -0.000031083 0.000016426 -0.000007078 0.000034757 -0.000046739 0.000000785 0.000010626 0.000007058 -0.000000151 0.000021182 0.000008527 0.000000014 0.000084650 -0.000092956 -0.000005014 0.000131731 -0.000007250 0.000021112 -0.000127454 0.000119244 -0.000079946 166.11249999999995 AuxInfo=1/0/N:11,12,8,9,7,13,4,6,5,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s6;s8;s9s11;s2s10;s7;s3;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000200631 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:11,12,8,9,7,13,4,6,5,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s6;s8;s9s11;s2s10;s7;s3;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26526.inp" -scrdir="/scratch/" chk=000200631-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 000200631 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000783 0.000136 0.011044 0.002996 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.998991e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.6604353165 148 348 148 46 46 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 0 166.11249999999995 AuxInfo=1/0/N:11,12,8,9,7,13,4,6,5,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s6;s8;s9s11;s2s10;s7;s3;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.643719 0.000000 4.671699 5.822441 0.000000 3.031822 5.068450 2.288803 0.000000 4.396966 6.144112 1.410432 1.434850 0.000000 2.403090 3.815034 2.279377 1.460923 2.329087 0.000000 3.712239 4.485530 1.385334 2.302560 2.287294 1.408839 0.000000 3.174740 5.655010 3.625682 1.417780 2.460808 2.646845 3.705803 0.000000 5.521195 7.482426 2.557409 2.498463 1.410516 3.684424 3.667223 2.892140 0.000000 1.277794 2.457453 3.688090 2.611011 3.746387 1.456115 2.555767 3.320185 5.045467 0.000000 4.570717 7.063248 4.176489 2.428005 2.787829 3.855240 4.656642 1.409608 2.470716 4.704479 0.000000 5.564709 7.858106 3.768859 2.827270 2.404108 4.256579 4.643759 2.473346 1.410236 5.409810 1.425610 0.000000 2.412269 1.445350 4.426251 3.989973 4.889148 2.597372 3.066033 4.849720 6.272034 1.544001 6.216975 6.817147 0.000000 4.247695 4.357632 2.159146 3.372410 3.314570 2.263997 1.088783 4.757888 4.647829 2.982993 5.744545 5.702111 2.920834 0.000000 5.661118 6.619359 1.018623 3.272182 2.162600 3.258785 2.140588 4.553272 2.913728 4.622452 4.930686 4.277301 5.188427 2.536004 0.000000 2.585768 5.213889 4.467256 2.178661 3.453689 2.972738 4.259352 1.092838 3.984957 3.142516 2.192018 3.471492 4.671627 5.226212 5.446881 0.000000 6.526869 8.336080 2.903222 3.496216 2.197223 4.522566 4.211675 3.987467 1.095334 5.942913 3.467106 2.186807 7.052519 5.061342 2.871552 5.080289 0.000000 5.097212 7.696326 5.270865 3.423603 3.882982 4.790128 5.699861 2.169664 3.450697 5.455613 1.095383 2.178982 6.996182 6.783166 6.021332 2.525015 4.356911 0.000000 6.603007 8.941968 4.700525 3.922462 3.403262 5.350288 5.679317 3.455183 2.168823 6.498381 2.183328 1.095426 7.912418 6.717824 5.070025 4.365849 2.512469 2.495447 0.000000 3.135609 2.100100 4.366191 4.281187 4.998337 2.878434 3.023952 5.262369 6.386362 2.177748 6.572919 7.048707 1.110081 2.681452 5.020904 5.198074 7.082163 7.406338 8.133981 0.000000 3.134939 2.100133 4.358732 4.277016 4.992011 2.874680 3.017162 5.259722 6.379845 2.178009 6.569312 7.043398 1.110053 2.674142 5.012675 5.197358 7.074789 7.403499 8.128465 1.798216 0.000000 1.995699 1.003102 5.952451 4.812041 6.040429 3.762350 4.708246 5.158038 7.298363 2.307179 6.560671 7.497144 1.968429 4.804617 6.838819 4.563152 8.232048 7.084491 8.556001 2.723846 2.726034 0.000000 C10H9NO2 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 0 166.11249999999995 AuxInfo=1/0/N:11,12,8,9,7,13,4,6,5,10,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,13.1/rA:22O1ONC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s3s6;s4;s5;s1s6;s8;s9s11;s2s10;s7;s3;s8;s9;s11;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8613531 0.4892224 0.3883718 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= 4656 NPrTT= 24171 LenC2= 4331 LenP2D= 15245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.36D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -590.688735085279 -590.749687616875 -0.060952531595 -590.807146091799 -0.057458474925 -590.421366729453 0.385779362347 -590.888107522108 -0.466740792656 -590.913453678423 -0.025346156314 -590.914705956386 -0.001252277963 -590.914889123347 -0.000183166961 -590.914895305039 -0.000006181692 -590.914898459561 -0.000003154522 -590.914911654664 -0.000013195103 -590.914911703778 -0.000000049114 -590.914911710135 -0.000000006357 -590.914911786618 -0.000000076483 -590.914911794365 -0.000000007747 -590.914911794569 -0.000000000205 -590.914911794603 -0.000000000033 -590.914911794606 -0.000000000003 -590.914911795 18 5.880792472050e+02 -2.833840625501e+03 9.271860311852e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 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= 6.80D-15 1.45D-09 XBig12= 4.14D+02 8.96D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.80D-15 1.45D-09 XBig12= 1.35D+02 2.02D+00. 66 vectors produced by pass 2 Test12= 6.80D-15 1.45D-09 XBig12= 7.00D-01 8.85D-02. 66 vectors produced by pass 3 Test12= 6.80D-15 1.45D-09 XBig12= 3.17D-04 2.28D-03. 50 vectors produced by pass 4 Test12= 6.80D-15 1.45D-09 XBig12= 5.77D-08 2.45D-05. 11 vectors produced by pass 5 Test12= 6.80D-15 1.45D-09 XBig12= 5.15D-12 3.82D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.45D-09 XBig12= 1.30D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.564 4.109 135.783 0.065 -0.013 51.852 323.959 -12.197 337.210 0.167 -0.003 77.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT759.100S Sat Nov 4 23:14:01 2017 -18.76133 -18.74261 -14.07731 -9.99295 -9.97034 -9.95920 -9.94829 -9.92637 -9.92354 -9.92318 -9.91644 -9.91030 -9.90989 -0.95915 -0.92838 -0.90922 -0.78049 -0.74470 -0.68725 -0.68132 -0.64893 -0.58946 -0.58251 -0.55009 -0.50780 -0.48825 -0.45916 -0.44952 -0.43713 -0.42025 -0.40870 -0.39834 -0.39780 -0.39475 -0.37444 -0.35202 -0.32889 -0.32785 -0.31496 -0.31404 -0.27313 -0.26297 -0.22250 -0.21839 -0.21317 -0.20152 -0.09339 -0.05193 -0.02747 0.02671 0.03712 0.05889 0.08543 0.09223 0.11044 0.11169 0.12504 0.13612 0.13968 0.15644 0.16016 0.16559 0.17933 0.18983 0.20216 0.21382 0.21614 0.24018 0.25353 0.25585 0.27340 0.27959 0.28294 0.30040 0.30149 0.31264 0.33153 0.33990 0.34324 0.34383 0.34973 0.36203 0.36645 0.37695 0.38992 0.39486 0.40650 0.40674 0.41428 0.43748 0.46256 0.47788 0.48272 0.48520 0.50602 0.51409 0.54616 0.56197 0.57597 0.58271 0.60093 0.62393 0.65193 0.67476 0.69595 0.70642 0.70909 0.77889 0.80091 0.81039 0.82705 0.82836 0.86609 0.89668 0.90440 0.93291 0.94087 0.95565 0.99554 1.00487 1.02095 1.06081 1.07343 1.08768 1.13258 1.14896 1.18135 1.20389 1.23885 1.24756 1.31147 1.42807 1.45325 1.65275 1.68645 22.26329 22.47751 22.55034 22.56296 22.56880 22.58542 22.64865 22.67020 22.73224 22.78078 31.46583 41.51697 41.53750 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 C C C C C C C C C C H H H H H H H H H -0.278815 -0.454304 -0.402474 0.163894 0.231190 0.211391 -0.355983 -0.379823 -0.348620 0.050161 -0.238953 -0.208330 -0.353880 0.272548 0.318056 0.286715 0.233487 0.228466 0.227483 0.216345 0.216420 0.365024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.278815 -0.089279 -0.084418 0.163894 0.231190 0.211391 -0.083435 -0.093108 -0.115133 0.050161 -0.010487 0.019152 0.078885 0.00000 -1.90080365e+00 1.94964001e+00 4.60003400e-03 1.78564232e+02 4.10944477e+00 1.35782607e+02 6.48158787e-02 -1.26310533e-02 5.18523182e+01 -12.0724 -4.6762 -0.0005 -0.0005 0.0006 4.8335 57.0346 67.2137 107.8553 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.0268 67.0921 107.8547 129.8299 220.3434 254.7827 279.8451 331.9883 395.5525 424.6136 467.3251 494.0120 544.7403 569.8032 572.5284 594.5887 625.7844 649.8609 755.4325 759.5502 766.2548 771.7700 823.1965 865.4441 868.1593 909.5545 950.1979 991.8614 1000.6277 1009.4178 1035.3372 1093.7324 1137.5320 1150.7225 1168.9492 1180.7053 1238.1765 1247.7998 1255.9007 1300.2073 1359.8741 1383.8764 1397.8978 1428.8145 1449.1951 1460.4454 1486.1266 1520.8436 1576.9422 1592.5391 1632.6236 2953.7414 2993.5002 3131.6153 3144.0350 3162.3379 3183.5833 3225.8583 3367.3993 3598.4048 4.1744 3.6139 6.0507 4.7864 4.0328 6.1550 4.4790 5.6092 6.8729 2.9088 1.3261 5.1594 2.0602 6.6026 3.5468 1.2359 6.6629 2.6639 5.5033 1.3041 5.4915 4.2695 1.4175 5.1126 1.4225 6.5729 1.3697 1.3127 2.0642 2.0929 5.3940 2.0610 1.5103 1.7074 1.1980 1.0758 1.4579 1.6501 2.1374 2.3714 2.4145 1.4594 5.4585 2.4040 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