Gaussian 09 GINC-KIMIK2023 CBGUSER 000244543 EM64L-G09RevD.01 24-Jan-2018 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 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,12,10,11,14,6,8,9,7,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s3;;s5s6;s4s6;s1s7;s8;s9s10;s6;s12;s4s13;s1;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4126.inp" -scrdir="/scratch/" chk=000244543.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 000244543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 5 6 6 6 7 8 9 10 10 11 12 12 13 13 14 15 15 15 9 15 5 5 8 14 7 7 8 12 9 10 11 11 16 17 13 18 14 19 20 21 22 23 1.3549 1.4559 1.2247 1.2215 1.3875 1.3293 1.462 1.4402 1.4235 1.4317 1.4076 1.4399 1.4324 1.3644 1.096 1.0887 1.3723 1.1001 1.4317 1.0896 1.0973 1.1016 1.0928 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 8 2 2 3 7 7 8 5 5 6 4 4 6 1 1 7 8 8 11 9 9 10 6 6 13 12 12 14 4 4 13 1 1 1 21 21 22 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 14 3 7 7 8 12 12 6 9 9 6 10 10 7 11 11 11 16 16 10 17 17 13 18 18 14 19 19 13 20 20 21 22 23 22 23 23 119.1531 118.3467 123.0529 119.2025 117.7446 118.6569 124.9054 116.4377 122.0087 119.1132 118.8781 123.0842 116.1773 120.7385 115.1257 123.2469 121.6274 120.2205 117.9281 121.8514 119.8786 119.5957 120.5257 120.2181 119.4569 120.325 119.4012 121.2552 119.3437 122.5121 117.2333 120.2546 100.5521 110.5177 110.5181 110.8918 110.8918 112.8227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 14 14 8 8 2 2 3 3 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 4 4 6 6 1 1 7 7 8 8 16 16 6 6 18 18 12 12 19 19 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 9 9 15 15 15 8 8 14 14 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 7 11 21 22 23 6 10 13 20 6 9 6 9 5 9 5 9 4 10 4 10 13 18 13 18 1 11 1 11 11 16 11 16 10 17 10 17 9 17 9 17 14 19 14 19 4 20 4 20 -179.9984 0.0007 -179.9984 62.8065 -62.8033 -0.0003 179.9997 -0.0002 179.9997 -0.0083 179.9915 179.987 -0.0132 179.9985 -0.0014 -0.0018 179.9984 -179.9996 0.0005 0.0007 -179.9992 179.9996 -0.0001 -0.0007 179.9996 0.001 -179.9982 -179.9992 0.0016 -179.9998 0.0005 0.0002 -179.9995 180.0 -0.0002 -0.0009 179.9989 0.0 -179.9999 179.9997 -0.0001 0.0003 -179.9994 -180.0 0.0004 0.0002 -179.9998 179.9998 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5246 LenP2D= 18249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.06D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00866 0.00953 0.01489 0.01644 0.01671 0.01700 0.01799 0.01870 0.01900 0.01935 0.02033 0.02039 0.02055 0.02142 0.02232 0.02288 0.02289 0.09420 0.09913 0.10712 0.14511 0.15988 0.16000 0.16000 0.16008 0.16038 0.16149 0.16258 0.19674 0.22153 0.22631 0.23540 0.24553 0.24852 0.24987 0.25024 0.25821 0.30022 0.31863 0.33514 0.33986 0.34075 0.34130 0.34490 0.34490 0.34862 0.35224 0.36824 0.37619 0.39520 0.39803 0.40350 0.40744 0.41712 0.45716 0.48372 0.50098 0.54710 0.56481 0.57913 0.65237 0.89212 0.93110 RFO step: Lambda=-4.59286927D-06. 1 2 3 0.00103875 0.00000103 0.00000000 0.00000317 0.00000304 0.00000304 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.61240 2.78759 2.46052 2.43783 2.62180 2.54303 2.80510 2.75351 2.74928 2.72456 2.70700 2.69836 2.71254 2.61587 2.06681 2.06361 2.64167 2.05401 2.69336 2.06834 2.07123 2.07608 2.08945 2.08945 2.08431 2.05790 2.11484 2.07583 2.09252 2.06472 2.21014 2.00832 2.11058 2.07946 2.09315 2.16936 2.01901 2.09482 2.09517 2.10032 2.08769 2.11111 2.04503 2.12705 2.11488 2.08491 2.08340 2.09531 2.08438 2.10350 2.09800 2.09400 2.09119 2.13749 2.03293 2.11277 1.81085 1.94321 1.94318 1.91770 1.91770 1.92798 -3.14135 0.00005 3.14157 1.07989 -1.07995 -0.00006 3.14152 -0.00004 3.14158 -0.00171 3.13984 3.13889 -0.00275 3.14159 0.00004 -0.00019 3.14144 3.14154 -0.00005 0.00011 -3.14147 -3.14147 0.00019 -0.00006 -3.14159 -0.00016 -3.14155 3.14139 0.00000 -3.14156 0.00004 0.00002 -3.14157 -3.14142 0.00015 -0.00002 3.14155 0.00001 -3.14156 -3.14158 0.00003 -0.00003 -3.14159 3.14150 -0.00006 0.00008 -3.14154 -3.14154 0.00002 -0.00047 -0.00013 -0.00005 -0.00036 0.00002 0.00002 -0.00082 -0.00022 -0.00023 -0.00017 -0.00010 0.00026 -0.00008 0.00008 0.00000 0.00007 -0.00012 0.00019 0.00018 -0.00001 -0.00001 0.00003 -0.00005 -0.00005 -0.00025 -0.00001 0.00073 -0.00068 -0.00005 0.00020 -0.00046 0.00025 -0.00048 0.00058 -0.00010 -0.00013 0.00022 -0.00009 -0.00010 -0.00001 0.00011 -0.00009 0.00005 0.00003 -0.00004 -0.00006 0.00011 -0.00006 -0.00001 0.00007 -0.00008 0.00004 0.00004 0.00003 0.00000 -0.00002 -0.00006 -0.00008 -0.00009 0.00007 0.00007 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00007 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00016 -0.00021 -0.00027 -0.00012 0.00003 -0.00001 0.00010 -0.00082 -0.00019 -0.00030 -0.00074 0.00019 -0.00006 0.00006 -0.00001 0.00008 -0.00013 0.00012 0.00014 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00062 -0.00012 0.00038 -0.00020 -0.00024 -0.00011 -0.00042 0.00053 -0.00039 -0.00008 0.00047 -0.00027 0.00034 -0.00007 -0.00033 0.00040 -0.00007 -0.00008 0.00001 0.00007 -0.00015 -0.00014 0.00029 -0.00027 0.00001 0.00026 -0.00005 0.00000 0.00005 0.00018 -0.00004 -0.00014 0.00006 -0.00005 -0.00005 0.00008 0.00008 -0.00011 -0.00003 -0.00001 0.00000 -0.00010 0.00011 0.00001 0.00001 0.00000 0.00000 -0.00025 -0.00025 0.00070 0.00071 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00051 0.00001 0.00018 -0.00034 -0.00008 0.00000 -0.00219 0.00102 -0.00014 0.00018 0.00077 0.00020 -0.00015 -0.00007 0.00002 0.00002 -0.00001 0.00012 0.00006 -0.00002 -0.00001 0.00008 -0.00016 -0.00016 0.00014 0.00022 0.00114 -0.00099 -0.00016 0.00057 -0.00029 -0.00028 0.00020 0.00096 -0.00115 0.00008 -0.00004 -0.00004 -0.00015 -0.00047 0.00062 -0.00003 0.00013 -0.00010 0.00004 -0.00006 0.00002 0.00027 -0.00013 -0.00015 -0.00010 0.00010 0.00000 -0.00019 0.00005 0.00015 -0.00027 -0.00034 -0.00036 0.00021 0.00020 0.00052 0.00021 0.00006 -0.00004 0.00004 -0.00013 -0.00005 -0.00006 -0.00004 -0.00001 -0.00202 -0.00205 -0.00206 -0.00209 0.00004 0.00006 -0.00016 -0.00013 -0.00007 -0.00006 0.00010 0.00011 0.00013 0.00019 -0.00006 0.00000 -0.00015 -0.00001 -0.00018 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00014 0.00013 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00008 -0.00006 0.00008 0.00004 0.00005 0.00002 -0.00067 -0.00020 -0.00009 -0.00046 -0.00005 -0.00001 -0.00209 0.00020 -0.00033 -0.00012 0.00003 0.00039 -0.00021 -0.00001 0.00002 0.00009 -0.00014 0.00024 0.00020 -0.00003 -0.00001 0.00008 -0.00016 -0.00016 -0.00048 0.00010 0.00154 -0.00117 -0.00038 0.00047 -0.00071 0.00024 -0.00019 0.00087 -0.00068 -0.00019 0.00030 -0.00011 -0.00048 -0.00006 0.00055 -0.00011 0.00014 -0.00003 -0.00011 -0.00020 0.00031 0.00001 -0.00012 0.00011 -0.00015 0.00010 0.00005 -0.00001 0.00000 0.00001 -0.00020 -0.00039 -0.00041 0.00029 0.00028 0.00041 0.00018 0.00005 -0.00004 -0.00007 -0.00002 -0.00004 -0.00005 -0.00004 -0.00001 -0.00228 -0.00230 -0.00136 -0.00139 0.00004 0.00007 -0.00013 -0.00011 -0.00007 -0.00006 0.00009 0.00010 0.00012 0.00017 -0.00005 0.00000 -0.00014 -0.00002 -0.00017 -0.00004 0.00003 0.00003 0.00002 0.00002 0.00013 0.00011 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00007 -0.00005 0.00007 0.00004 0.00004 0.00001 2.61173 2.78739 2.46042 2.43737 2.62175 2.54302 2.80301 2.75370 2.74896 2.72445 2.70703 2.69875 2.71232 2.61587 2.06683 2.06370 2.64153 2.05425 2.69356 2.06831 2.07122 2.07616 2.08929 2.08929 2.08383 2.05801 2.11638 2.07467 2.09214 2.06519 2.20943 2.00856 2.11038 2.08033 2.09247 2.16917 2.01931 2.09470 2.09469 2.10026 2.08824 2.11100 2.04517 2.12702 2.11477 2.08471 2.08371 2.09531 2.08427 2.10361 2.09785 2.09410 2.09123 2.13748 2.03293 2.11278 1.81065 1.94281 1.94278 1.91799 1.91798 1.92839 -3.14116 0.00010 3.14154 1.07983 -1.07997 -0.00010 3.14147 -0.00008 3.14157 -0.00398 3.13754 3.13753 -0.00414 -3.14156 0.00011 -0.00033 3.14134 3.14147 -0.00010 0.00019 -3.14137 -3.14135 0.00036 -0.00011 -3.14158 -0.00030 -3.14157 3.14122 -0.00005 -3.14153 0.00007 0.00004 -3.14155 -3.14129 0.00027 -0.00002 3.14154 0.00002 -3.14153 -3.14158 0.00005 -0.00004 -3.14158 3.14143 -0.00011 0.00015 -3.14150 -3.14150 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000817 0.000177 0.004804 0.001039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.221795e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 4 5 6 6 6 7 8 9 10 10 11 12 12 13 13 14 15 15 15 9 15 5 5 8 14 7 7 8 12 9 10 11 11 16 17 13 18 14 19 20 21 22 23 1.3824 1.4751 1.302 1.29 1.3874 1.3457 1.4844 1.4571 1.4549 1.4418 1.4325 1.4279 1.4354 1.3843 1.0937 1.092 1.3979 1.0869 1.4253 1.0945 1.096 1.0986 1.1057 1.1057 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 8 2 2 3 7 7 8 5 5 6 4 4 6 1 1 7 8 8 11 9 9 10 6 6 13 12 12 14 4 4 13 1 1 1 21 21 22 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 14 3 7 7 8 12 12 6 9 9 6 10 10 7 11 11 11 16 16 10 17 17 13 18 18 14 19 19 13 20 20 21 22 23 22 23 23 119.4223 117.9092 121.1711 118.9364 119.8924 118.3 126.6318 115.0682 120.9271 119.1441 119.9288 124.2949 115.6808 120.0242 120.0445 120.3395 119.6159 120.9575 117.1716 121.8709 121.1735 119.4567 119.3698 120.0521 119.4263 120.5215 120.2065 119.9773 119.8161 122.4691 116.4781 121.0529 103.754 111.3375 111.3362 109.8763 109.8759 110.4649 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0001 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 15 15 9 9 9 14 14 8 8 2 2 3 3 8 8 12 12 7 7 12 12 7 7 8 8 5 5 6 6 4 4 6 6 1 1 7 7 8 8 16 16 6 6 18 18 12 12 19 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 9 9 15 15 15 8 8 14 14 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 7 11 21 22 23 6 10 13 20 6 9 6 9 5 9 5 9 4 10 4 10 13 18 13 18 1 11 1 11 11 16 11 16 10 17 10 17 9 17 9 17 14 19 14 19 4 20 4 -179.9859 0.0029 179.9989 61.8734 -61.8767 -0.0034 179.996 -0.0023 179.9992 -0.0978 179.8997 179.8449 -0.1575 -180.0004 0.0021 -0.011 179.9914 179.9967 -0.0026 0.0061 -179.9932 -179.9931 0.0107 -0.0034 -179.9997 -0.0089 -179.9977 179.9887 -0.0001 -179.9981 0.0021 0.0013 -179.9985 -179.9901 0.0087 -0.0013 179.9975 0.0007 -179.9981 -179.9995 0.0017 -0.0016 -179.9998 179.9946 -0.0036 0.0048 -179.9968 -179.997 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 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0.04490 -0.00306 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13235 0.85922 0.95459 0.88780 0.98994 1.17673 1.27177 0.14875 0.32375 0.45706 1.13256 0.85897 0.97634 0.90813 1.21323 1.08248 1.06891 0.32783 0.27404 0.37685 1.13262 0.85887 0.98546 0.90543 0.92240 1.38914 1.03483 0.16130 0.40708 0.35370 1.15975 0.83028 0.88942 0.74695 0.94072 1.16250 0.82388 -0.07494 0.24811 0.28238 1.15948 0.83053 0.89821 0.56134 0.98053 1.01101 0.99866 0.05587 0.17944 0.29551 1.17430 0.81382 0.75495 0.42510 0.91257 0.93524 0.77951 -0.17498 -0.15283 0.21504 1.17421 0.81385 0.74817 0.41679 0.91995 0.80311 0.89726 -0.07718 -0.00476 0.23284 1.17432 0.81383 0.75984 0.41980 0.87580 0.92419 0.79927 0.04196 0.04692 0.22156 1.17441 0.81384 0.77995 0.31285 0.79285 0.96357 0.79512 -0.05930 0.02686 0.18712 1.17442 0.81392 0.75997 0.56147 0.93544 0.95102 0.71719 0.04923 0.16599 0.20154 1.17428 0.81408 0.74831 0.53031 0.95062 0.90838 0.80087 0.05181 0.05714 0.27390 1.17438 0.81398 0.75869 0.53324 0.92577 0.97234 0.72203 -0.02793 0.18956 0.21360 1.17438 0.81406 0.75562 0.52806 0.94925 0.92797 0.74598 0.02298 0.03487 0.23969 1.17441 0.81414 0.77039 0.50491 0.94602 0.89816 0.74506 0.15111 0.15655 0.21687 1.17433 0.81424 0.75276 0.68906 0.83500 0.83869 0.97617 0.15365 0.13401 0.17395 0.50914 0.22120 0.51556 0.22451 0.50030 0.18191 0.51537 0.24728 0.51603 0.23956 0.51045 0.22743 0.51600 0.25397 0.51600 0.25397 -0.6426 4.2509 0.0001 4.2992 -73.7598 -89.5011 -86.6686 -20.5090 0.0002 0.0001 9.5500 -6.1913 -3.3587 -20.5090 0.0002 0.0001 1.9529 28.8075 0.0038 -3.8708 12.9535 -0.0017 -6.1089 -7.8407 0.0042 -0.0021 -2172.1607 -1290.7878 -92.9588 -164.1912 0.0351 -69.0794 -0.0169 0.0492 -0.0121 -639.5998 -456.6986 -228.4718 0.0072 0.0167 11.5244 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,13,12,10,11,14,6,8,9,7,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s3;;s5s6;s4s6;s1s7;s8;s9s10;s6;s12;s4s13;s1;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.150667 0.000000 2.494701 2.257953 0.000000 5.626689 5.277494 6.187883 0.000000 2.849287 1.302049 1.290043 5.068125 0.000000 3.765713 2.865376 3.725789 2.513186 2.559256 0.000000 2.438457 2.401884 2.403403 3.803979 1.484397 1.457093 0.000000 4.244105 4.316798 4.903301 1.387397 3.871827 1.454858 2.499948 0.000000 1.382424 3.690865 2.828067 4.245343 2.515266 2.501580 1.432485 2.861799 0.000000 3.711641 5.122039 5.092636 2.383452 4.344479 2.496894 2.860509 1.427913 2.456347 0.000000 2.444624 4.879746 4.262766 3.668149 3.831522 2.868859 2.478852 2.447172 1.435412 1.384261 0.000000 5.025303 2.726115 4.371080 2.851947 3.082456 1.441778 2.590138 2.443934 3.866008 3.767327 4.304643 0.000000 6.220881 4.064896 5.764357 2.429333 4.477509 2.459985 3.837781 2.760360 4.955105 4.187214 5.071476 1.397910 0.000000 6.442650 5.155228 6.519168 1.345713 5.282719 2.837059 4.288423 2.341715 5.078327 3.616602 4.784719 2.447521 1.425266 0.000000 1.475126 5.625714 3.857542 6.441245 4.324129 4.968929 3.788344 5.120804 2.467920 4.216324 2.832504 6.323150 7.417632 7.436072 0.000000 4.611941 6.188723 6.168282 2.543767 5.437950 3.469217 3.953775 2.159046 3.459515 1.093710 2.170522 4.602842 4.759713 3.887302 4.866230 0.000000 2.681686 5.838608 4.914124 4.526026 4.702582 3.960870 3.465176 3.432388 2.189652 2.142758 1.092013 5.395966 6.125699 5.731988 2.452940 2.497424 0.000000 5.226051 2.001015 4.030844 3.938724 2.781093 2.190893 2.853891 3.442039 4.268250 4.671241 4.990205 1.086935 2.163079 3.437064 6.630151 5.583250 6.073136 0.000000 7.169686 4.497730 6.441199 3.404935 5.156223 3.454647 4.744621 3.854318 5.954052 5.280470 6.151802 2.163587 1.094518 2.186471 8.421970 5.823536 7.212782 2.496835 0.000000 7.503343 6.170894 7.609347 2.080265 6.364952 3.932940 5.383027 3.322731 6.130060 4.463442 5.722735 3.444896 2.200981 1.096047 8.443499 4.523114 6.605616 4.350932 2.534876 0.000000 2.038030 5.973915 3.934806 7.448387 4.692199 5.784315 4.476074 6.099618 3.315544 5.280986 3.897991 7.063259 8.243944 8.379435 1.098617 5.961603 3.547671 7.235148 9.205050 9.412573 0.000000 2.141375 6.118933 4.495647 6.413839 4.844136 5.191674 4.156336 5.163918 2.806654 4.138922 2.832674 6.573987 7.578834 7.477773 1.105689 4.655719 2.270264 6.968700 8.607342 8.441292 1.804300 0.000000 2.141357 6.119709 4.494469 6.414026 4.844271 5.191871 4.156462 5.164090 2.806656 4.139015 2.832663 6.574179 7.579029 7.477977 1.105687 4.655793 2.270108 6.968898 8.607536 8.441504 1.804294 1.816584 0.000000 0.9938313 0.5033388 0.3348559 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5225 LenP2D= 18119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.11D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.712100034528 -719.688157238462 0.023942796066 -719.941484882802 -0.253327644340 -719.791774782837 0.149710099965 -719.985381535037 -0.193606752201 -720.007942095656 -0.022560560619 -720.009470699984 -0.001528604328 -720.009895323875 -0.000424623891 -720.009934304854 -0.000038980980 -720.009937699350 -0.000003394496 -720.009925719330 0.000011980020 -720.009925721113 -0.000000001783 -720.009925802841 -0.000000081728 -720.009925859914 -0.000000057073 -720.009925939663 -0.000000079748 -720.009925941946 -0.000000002283 -720.009925941999 -0.000000000054 -720.009925942034 -0.000000000035 -720.009925942024 0.000000000010 -720.009925942 19 7.177669516455e+02 -3.602350143853e+03 1.204626543412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52801812e-01 1.67243218e+00 3.10394180e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.014099863 0.013458178 -0.000000658 0.061295717 -0.078106474 -0.000024393 -0.091046654 -0.022190857 0.000019033 -0.005804845 0.013414893 0.000000797 0.019481298 0.064795685 0.000010860 -0.006749206 -0.013816959 -0.000001575 0.019336429 0.012594080 -0.000002787 0.005834989 0.020162161 0.000000605 0.002405739 -0.002337931 -0.000001477 0.022315919 -0.000262406 -0.000001476 -0.017107881 -0.003691066 0.000001275 -0.011359664 -0.020366497 0.000001195 0.018667810 0.009794779 -0.000000307 0.009744345 -0.010560252 -0.000001205 -0.009738519 -0.011460503 -0.000000156 0.001000144 -0.002287556 0.000000082 -0.001864475 0.001995283 0.000000143 0.002514847 0.008947981 -0.000000774 0.001780087 -0.002723670 0.000000543 -0.000577954 0.000888039 0.000000004 -0.003077214 0.007639569 -0.000000003 -0.001475905 0.007056832 -0.004962416 -0.001475146 0.007056691 0.004962692 0.091046654 0.019996448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -720.031392980549 -720.031458420670 -0.000065440121 -720.031390735019 0.000067685651 -720.031460361855 -0.000069626836 -720.031487033134 -0.000026671279 -720.031434520412 0.000052512722 -720.031434028377 0.000000492035 -720.031434655165 -0.000000626788 -720.031434625665 0.000000029500 -720.031434770270 -0.000000144606 -720.031434781934 -0.000000011664 -720.031434782130 -0.000000000196 -720.031434782191 -0.000000000060 -720.031434782170 0.000000000021 -720.031434782 14 7.168069919374e+02 -3.566849714755e+03 1.187512485131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827825 -18.784587 -18.782491 -14.202305 -14.015687 -10.015976 -9.985433 -9.975329 -9.964929 -9.959347 -9.951275 -9.943339 -9.941728 -9.930319 -9.929201 -1.095768 -1.008045 -0.935008 -0.884868 -0.810285 -0.757901 -0.732747 -0.712464 -0.678499 -0.640564 -0.601584 -0.586224 -0.549161 -0.510330 -0.494532 -0.485360 -0.464907 -0.460188 -0.450541 -0.438773 -0.436216 -0.424535 -0.407410 -0.392324 -0.388534 -0.384766 -0.358352 -0.352387 -0.342581 -0.310616 -0.298884 -0.292405 -0.253058 -0.246554 -0.243176 -0.225867 -0.219469 -0.216280 -0.133432 -0.089590 -0.068294 -0.034716 0.008443 0.022768 0.058897 0.070871 0.093388 0.104873 0.106192 0.120392 0.128325 0.134146 0.145258 0.148141 0.154418 0.166493 0.177640 0.186839 0.198807 0.209202 0.212594 0.227225 0.244714 0.249530 0.251623 0.266112 0.268069 0.279528 0.288741 0.294107 0.299645 0.313090 0.322319 0.338432 0.340369 0.351802 0.355689 0.357844 0.374136 0.374706 0.378897 0.386672 0.397665 0.404577 0.421008 0.439072 0.442972 0.447537 0.488003 0.504018 0.515353 0.534275 0.550562 0.568211 0.577197 0.582482 0.589046 0.610221 0.642472 0.648479 0.666618 0.671342 0.680969 0.702781 0.725443 0.741646 0.753111 0.791583 0.793128 0.820748 0.852631 0.879061 0.899630 0.922055 0.935241 0.962692 0.968458 0.992225 0.998241 1.028912 1.041582 1.096742 1.108840 1.110988 1.142888 1.149000 1.198118 1.284166 1.300004 1.380677 1.401278 1.420256 1.463199 1.613275 1.763112 1.789741 22.229531 22.448902 22.491481 22.532904 22.554783 22.591396 22.631333 22.682266 22.713183 22.747652 31.353382 31.529836 41.471762 41.528892 41.575226 29.115531 29.116341 29.116611 22.047453 22.045749 15.956453 15.954945 15.957924 15.953429 15.954554 15.955053 15.953360 15.953329 15.954405 15.954030 2.481370 2.547728 2.819883 1.812269 1.696508 1.669754 1.825276 1.750816 1.776706 1.832719 1.592377 1.695498 1.788385 1.704165 1.635935 1.545047 1.941837 1.578773 1.464639 1.286253 1.979750 1.591893 1.707233 1.421944 1.083519 1.444223 1.485744 1.299645 1.572576 2.155349 1.311823 1.420908 2.391316 1.405464 2.371282 1.708457 1.948664 2.668602 2.206550 1.977189 1.612334 1.740947 2.172649 1.849669 2.661524 1.225235 1.750965 1.545471 2.037075 1.644042 1.754733 1.351350 1.657972 1.222284 1.942640 2.065362 1.591067 1.381655 2.337694 1.079866 1.543582 1.672236 1.269026 1.534056 1.232186 1.885072 2.231272 1.316164 1.803171 2.196075 1.380264 2.021892 1.706397 1.373051 1.970881 1.471060 2.005111 2.056817 2.055237 2.408417 2.333134 1.514315 1.545442 1.881923 1.991580 2.535865 1.538865 2.283416 2.233498 1.758276 2.386494 2.462718 2.740378 2.270689 2.236035 1.927023 3.157341 2.699821 1.995749 2.344648 2.652871 2.345589 2.629473 2.121204 2.325125 2.303343 2.377849 2.777418 2.242853 2.847723 2.791390 2.663745 2.736850 2.430443 2.589207 2.818474 2.892399 2.833564 2.837873 2.504935 2.624820 2.890234 2.761338 2.990349 2.901001 2.766788 3.068690 2.892477 2.960087 3.148518 3.679232 3.027224 3.876553 4.872426 5.365093 5.374757 57.413758 57.407202 57.390574 57.402661 57.402533 57.411717 57.400567 57.397824 57.391618 57.379965 80.065877 80.069152 105.851133 105.841427 105.838452 7.168069919374D+02 PT1188S 2018-01-24T09:52:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C H H H H H H H H -0.201958 -0.219339 -0.150824 -0.009047 0.029421 0.317293 0.075778 -0.077500 0.212734 -0.330179 -0.309683 -0.275650 -0.192865 -0.377616 -0.541857 0.269657 0.259927 0.317788 0.237350 0.244410 0.262117 0.230022 0.230021 0.00000 -10.01598 -9.98543 -9.97533 -9.96493 -9.95935 -9.95127 -9.94334 -9.94173 -9.93032 -9.92920 -1.09577 -1.00804 -0.93501 -0.88487 -0.81028 -0.75790 -0.73275 -0.71246 -0.67850 -0.64056 -0.60158 -0.58622 -0.54916 -0.51033 -0.49453 -0.48536 -0.46491 -0.46019 -0.45054 -0.43877 -0.43622 -0.42454 -0.40741 -0.39232 -0.38853 -0.38477 -0.35835 -0.35239 -0.34258 -0.31062 -0.29888 -0.29240 -0.25306 -0.24655 -0.24318 -0.22587 -0.21947 -0.21628 -0.13343 -0.08959 -0.06829 -0.03472 0.00844 0.02277 0.05890 0.07087 0.09339 0.10487 0.10619 0.12039 0.12833 0.13415 0.14526 0.14814 0.15442 0.16649 0.17764 0.18684 0.19881 0.20920 0.21259 0.22722 0.24471 0.24953 0.25162 0.26611 0.26807 0.27953 0.28874 0.29411 0.29965 0.31309 0.32232 0.33843 0.34037 0.35180 0.35569 0.35784 0.37414 0.37471 0.37890 0.38667 0.39766 0.40458 0.42101 0.43907 0.44297 0.44754 0.48800 0.50402 0.51535 0.53428 0.55056 0.56821 0.57720 0.58248 0.58905 0.61022 0.64247 0.64848 0.66662 0.67134 0.68097 0.70278 0.72544 0.74165 0.75311 0.79158 0.79313 0.82075 0.85263 0.87906 0.89963 0.92206 0.93524 0.96269 0.96846 0.99222 0.99824 1.02891 1.04158 1.09674 1.10884 1.11099 1.14289 1.14900 1.19812 1.28417 1.30000 1.38068 1.40128 1.42026 1.46320 1.61327 1.76311 1.78974 22.22953 22.44890 22.49148 22.53290 22.55478 22.59140 22.63133 22.68227 22.71318 22.74765 31.35338 31.52984 41.47176 41.52889 41.57523 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82783 -18.78459 -18.78249 -14.20231 -14.01569 -10.01598 -9.98543 -9.97533 -9.96493 -9.95935 -9.95127 -9.94334 -9.94173 -9.93032 -9.92920 -1.09577 -1.00804 -0.93501 -0.88487 -0.81028 -0.75790 -0.73275 -0.71246 -0.67850 -0.64056 -0.60158 -0.58622 -0.54916 -0.51033 -0.49453 -0.48536 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13237 0.85925 0.95342 0.89849 0.98487 1.16059 1.27344 0.17105 0.31166 0.45828 1.13273 0.85887 0.98598 0.93295 1.17483 1.06037 1.06145 0.33875 0.30281 0.39503 1.13278 0.85878 0.99435 0.92760 0.87807 1.37083 1.03312 0.18256 0.43024 0.36862 1.15980 0.83024 0.89191 0.75959 0.93374 1.15556 0.82243 -0.07165 0.25359 0.28430 1.15967 0.83048 0.89224 0.65675 0.95072 0.98023 0.97366 0.05648 0.17024 0.31393 1.17435 0.81386 0.75277 0.45921 0.89894 0.92446 0.77640 -0.19060 -0.15139 0.21947 1.17430 0.81390 0.74738 0.45508 0.90781 0.78049 0.89103 -0.10781 -0.03769 0.23520 1.17436 0.81384 0.76101 0.42465 0.87741 0.91767 0.79229 0.03259 0.05421 0.22348 1.17446 0.81389 0.77722 0.33945 0.78042 0.95295 0.79045 -0.05128 0.02606 0.18938 1.17443 0.81391 0.76056 0.56740 0.93087 0.95426 0.71392 0.06525 0.16501 0.20255 1.17430 0.81409 0.74843 0.54476 0.94396 0.90716 0.79413 0.06504 0.04977 0.27784 1.17441 0.81399 0.76090 0.54358 0.91196 0.97610 0.71470 -0.02398 0.19142 0.21544 1.17440 0.81408 0.75642 0.52796 0.94026 0.92711 0.74287 0.03246 0.02419 0.24208 1.17443 0.81415 0.77115 0.50451 0.94195 0.89759 0.74288 0.14597 0.15192 0.21841 1.17436 0.81427 0.75060 0.69581 0.85415 0.80965 0.96946 0.16831 0.12498 0.17735 0.50996 0.21858 0.51455 0.22785 0.50515 0.17231 0.51278 0.25254 0.51574 0.23689 0.51087 0.22385 0.51083 0.25885 0.51083 0.25884 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C H H H H H H H H -0.203412 -0.243768 -0.176953 -0.019503 0.015606 0.322526 0.140309 -0.071504 0.206999 -0.348160 -0.319469 -0.278532 -0.181833 -0.362953 -0.538934 0.271465 0.257604 0.322542 0.234683 0.247370 0.265282 0.230312 0.230321 0.00000 -1.04591116e-01 1.92693700e+00 -2.39748285e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2658 4.8978 -0.0006 4.9050 -72.4393 -90.6898 -87.3132 -22.0308 0.0115 -0.0021 11.0415 -7.2090 -3.8324 -22.0308 0.0115 -0.0021 5.1090 42.2142 -0.0047 -3.6236 22.4997 -0.0380 -5.2134 -5.1304 0.0161 -0.0224 -2187.4846 -1375.4869 -94.1616 -186.3743 0.1970 -79.3150 -0.0725 0.1197 -0.0225 -651.3201 -470.9701 -239.1810 0.0599 0.0790 12.3943 0 -720.0314348 8.005E-9 1.874E-4 8.2090551,-5.3597317,-2.8493235,-16.3793504,0.0085384,-0.0015665 C01 [X(C10H8N2O3)] -0.1045911 1.926937 -0.0002397 @ 0.000338867 -0.000011194 -0.000003484 0.000416876 0.000394991 -0.000060564 0.000314077 0.000366666 -0.000025092 0.000050973 -0.000097462 0.000001788 -0.000278874 -0.000063808 0.000124362 0.000188127 0.000348710 -0.000004400 -0.000532788 -0.000889447 -0.000024526 0.000056599 -0.000236463 0.000002461 -0.000100979 0.000245170 -0.000013427 -0.000128378 0.000153675 -0.000000762 -0.000036619 -0.000062031 0.000004261 -0.000111366 0.000116431 0.000006590 -0.000092979 -0.000222727 0.000001843 -0.000009579 0.000185200 -0.000002248 0.000053367 0.000180002 -0.000003526 -0.000008290 0.000002505 -0.000000359 -0.000107369 -0.000001753 0.000000304 -0.000087295 -0.000169394 -0.000004035 -0.000008541 0.000005787 0.000001524 -0.000004895 -0.000010309 -0.000000806 -0.000003491 -0.000070938 0.000000505 0.000046446 -0.000080804 0.000016237 0.000046110 -0.000082808 -0.000016647 196.11859999999996 AuxInfo=1/0/N:15,13,12,10,11,14,6,8,9,7,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s3;;s5s6;s4s6;s1s7;s8;s9s10;s6;s12;s4s13;s1;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000244543 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,12,10,11,14,6,8,9,7,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s3;;s5s6;s4s6;s1s7;s8;s9s10;s6;s12;s4s13;s1;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19626.inp" -scrdir="/scratch/" chk=000244543-Freq.chk nprocshared=4 mem=7GB #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 000244543 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 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 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 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 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| 0.000895 0.000197 0.005397 0.001662 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.713974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.4987979613 166 392 166 53 53 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,13,12,10,11,14,6,8,9,7,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s3;;s5s6;s4s6;s1s7;s8;s9s10;s6;s12;s4s13;s1;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.150667 0.000000 2.494700 2.257953 0.000000 5.626689 5.277494 6.187882 0.000000 2.849287 1.302049 1.290043 5.068125 0.000000 3.765714 2.865376 3.725789 2.513187 2.559255 0.000000 2.438457 2.401885 2.403403 3.803979 1.484397 1.457093 0.000000 4.244105 4.316798 4.903300 1.387398 3.871826 1.454859 2.499947 0.000000 1.382424 3.690865 2.828066 4.245344 2.515266 2.501581 1.432485 2.861798 0.000000 3.711642 5.122039 5.092636 2.383451 4.344479 2.496895 2.860509 1.427912 2.456348 0.000000 2.444624 4.879746 4.262765 3.668150 3.831522 2.868860 2.478852 2.447172 1.435413 1.384262 0.000000 5.025303 2.726115 4.371080 2.851947 3.082456 1.441777 2.590138 2.443934 3.866008 3.767327 4.304643 0.000000 6.220882 4.064897 5.764357 2.429333 4.477509 2.459985 3.837781 2.760360 4.955105 4.187214 5.071476 1.397911 0.000000 6.442650 5.155229 6.519168 1.345713 5.282719 2.837059 4.288422 2.341715 5.078327 3.616602 4.784720 2.447520 1.425266 0.000000 1.475126 5.625714 3.857542 6.441245 4.324129 4.968930 3.788344 5.120804 2.467919 4.216324 2.832503 6.323149 7.417631 7.436072 0.000000 4.611941 6.188723 6.168281 2.543767 5.437949 3.469217 3.953775 2.159046 3.459514 1.093709 2.170521 4.602842 4.759712 3.887302 4.866229 0.000000 2.681686 5.838609 4.914124 4.526026 4.702582 3.960870 3.465176 3.432387 2.189652 2.142758 1.092013 5.395966 6.125699 5.731988 2.452940 2.497423 0.000000 5.226051 2.001015 4.030843 3.938724 2.781093 2.190893 2.853891 3.442039 4.268250 4.671242 4.990205 1.086935 2.163079 3.437064 6.630151 5.583250 6.073136 0.000000 7.169686 4.497730 6.441198 3.404936 5.156222 3.454646 4.744621 3.854319 5.954052 5.280470 6.151802 2.163587 1.094518 2.186471 8.421969 5.823536 7.212782 2.496835 0.000000 7.503343 6.170894 7.609346 2.080265 6.364951 3.932939 5.383026 3.322732 6.130060 4.463441 5.722735 3.444895 2.200980 1.096047 8.443498 4.523114 6.605616 4.350932 2.534876 0.000000 2.038029 5.973914 3.934806 7.448387 4.692198 5.784315 4.476074 6.099618 3.315543 5.280986 3.897990 7.063259 8.243944 8.379435 1.098617 5.961602 3.547671 7.235148 9.205049 9.412573 0.000000 2.141375 6.118933 4.495647 6.413840 4.844136 5.191674 4.156336 5.163918 2.806654 4.138923 2.832674 6.573987 7.578834 7.477774 1.105689 4.655719 2.270265 6.968700 8.607343 8.441292 1.804300 0.000000 2.141356 6.119709 4.494468 6.414026 4.844270 5.191871 4.156462 5.164089 2.806655 4.139015 2.832662 6.574178 7.579028 7.477977 1.105686 4.655793 2.270108 6.968898 8.607535 8.441504 1.804294 1.816584 0.000000 C10H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,13,12,10,11,14,6,8,9,7,4,5,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:23OO1O1N2NC3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s2s3;;s5s6;s4s6;s1s7;s8;s9s10;s6;s12;s4s13;s1;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9938312 0.5033388 0.3348559 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= 5671 NPrTT= 29742 LenC2= 5225 LenP2D= 18119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.11D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.711258986625 -719.592478527843 0.118780458782 -719.970876465315 -0.378397937472 -719.938363647211 0.032512818103 -719.923939330948 0.014424316263 -720.028095014886 -0.104155683938 -720.030979304475 -0.002884289589 -720.031437805562 -0.000458501087 -720.031538934817 -0.000101129256 -720.031547694126 -0.000008759308 -720.031454302558 0.000093391568 -720.031453893436 0.000000409121 -720.031454345575 -0.000000452139 -720.031454429564 -0.000000083989 -720.031454540621 -0.000000111057 -720.031454549408 -0.000000008787 -720.031454549549 -0.000000000141 -720.031454549612 -0.000000000064 -720.031454549632 -0.000000000020 -720.031454550 19 7.168068905146e+02 -3.566849447525e+03 1.187512304499e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406238. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.32D-15 1.39D-09 XBig12= 7.67D+02 1.91D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.32D-15 1.39D-09 XBig12= 8.81D+02 9.17D+00. 69 vectors produced by pass 2 Test12= 8.32D-15 1.39D-09 XBig12= 2.43D+00 1.52D-01. 69 vectors produced by pass 3 Test12= 8.32D-15 1.39D-09 XBig12= 2.62D-03 5.11D-03. 61 vectors produced by pass 4 Test12= 8.32D-15 1.39D-09 XBig12= 5.98D-07 7.98D-05. 13 vectors produced by pass 5 Test12= 8.32D-15 1.39D-09 XBig12= 5.74D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 8.32D-15 1.39D-09 XBig12= 8.27D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.105 9.607 156.683 0.037 0.007 55.692 517.179 30.821 382.500 0.229 0.059 84.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1079.500S 2018-01-24T09:57:11.000+01:00 -18.82783 -18.78458 -18.78249 -14.20230 -14.01569 -10.01598 -9.98544 -9.97533 -9.96494 -9.95935 -9.95128 -9.94334 -9.94173 -9.93032 -9.92920 -1.09577 -1.00805 -0.93501 -0.88487 -0.81029 -0.75790 -0.73275 -0.71247 -0.67850 -0.64056 -0.60159 -0.58623 -0.54916 -0.51033 -0.49453 -0.48536 -0.46491 -0.46019 -0.45054 -0.43878 -0.43622 -0.42454 -0.40741 -0.39233 -0.38854 -0.38477 -0.35835 -0.35239 -0.34258 -0.31062 -0.29889 -0.29241 -0.25306 -0.24656 -0.24318 -0.22587 -0.21947 -0.21628 -0.13343 -0.08959 -0.06830 -0.03472 0.00844 0.02277 0.05889 0.07087 0.09338 0.10487 0.10619 0.12039 0.12832 0.13414 0.14525 0.14814 0.15441 0.16649 0.17763 0.18683 0.19880 0.20919 0.21257 0.22720 0.24467 0.24953 0.25162 0.26610 0.26806 0.27951 0.28873 0.29411 0.29963 0.31308 0.32233 0.33843 0.34035 0.35180 0.35567 0.35784 0.37412 0.37468 0.37889 0.38666 0.39766 0.40457 0.42099 0.43906 0.44296 0.44755 0.48799 0.50402 0.51536 0.53428 0.55056 0.56821 0.57721 0.58249 0.58905 0.61022 0.64247 0.64848 0.66661 0.67135 0.68097 0.70278 0.72544 0.74165 0.75311 0.79158 0.79313 0.82075 0.85263 0.87906 0.89963 0.92205 0.93524 0.96268 0.96846 0.99221 0.99824 1.02891 1.04159 1.09671 1.10881 1.11098 1.14286 1.14899 1.19812 1.28416 1.30001 1.38067 1.40129 1.42025 1.46319 1.61327 1.76311 1.78974 22.22953 22.44890 22.49148 22.53290 22.55478 22.59139 22.63133 22.68226 22.71318 22.74765 31.35338 31.52983 41.47176 41.52889 41.57523 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C H H H H H H H H -0.203399 -0.243766 -0.176967 -0.019488 0.015641 0.322407 0.140357 -0.071515 0.207020 -0.348188 -0.319467 -0.278470 -0.181844 -0.362942 -0.538957 0.271474 0.257593 0.322531 0.234686 0.247367 0.265290 0.230313 0.230323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N N C C C C C C C C C C -0.203399 -0.243766 -0.176967 -0.019488 0.015641 0.322407 0.140357 -0.071515 0.207020 -0.076714 -0.061874 0.044062 0.052842 -0.115575 0.186969 0.00000 -1.71784475e-01 -1.92215235e+00 2.39903970e-04 2.20105184e+02 9.60678549e+00 1.56682996e+02 3.72906210e-02 6.62939908e-03 5.56920176e+01 -79.9645 -7.3240 -6.6770 -0.0005 0.0007 0.0008 10.4615 47.7315 84.3747 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 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