Gaussian 09 GINC-KIMIK2019 CBGUSER 000296010 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.10059999999993 0 1 AuxInfo=1/0/N:11,12,10,8,9,6,7,13,14,5,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:23OOO1O1N2C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s8;s9;s1s3s6;s2s4s7;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24295.inp" -scrdir="/scratch/" chk=000296010.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 000296010 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 1 2 2 3 4 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 22 14 23 13 14 8 9 8 10 13 9 10 14 11 12 15 16 17 18 19 20 21 1.3818 0.996 1.3818 0.996 1.2113 1.2113 1.3621 1.3621 1.4268 1.4013 1.4655 1.4267 1.4013 1.4655 1.4821 1.4821 1.1021 1.1024 1.1053 1.1058 1.1057 1.1024 1.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 8 8 8 10 9 9 10 5 5 6 5 5 7 6 6 7 8 8 8 16 16 17 9 9 9 19 19 20 1 1 3 2 2 4 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 22 23 9 10 13 13 10 14 14 6 11 11 7 12 12 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 7 7 112.0468 112.0476 120.6182 118.7502 120.5761 120.6737 118.7506 120.5728 120.6766 120.9185 116.929 122.1525 120.9183 116.9314 122.1502 120.0441 119.9782 119.9778 112.8898 111.4445 111.5898 107.7216 107.8722 104.9117 111.5647 112.8921 111.467 107.851 104.9067 107.748 118.761 111.1922 130.0468 118.763 111.1941 130.0429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 9 9 8 8 10 10 13 13 8 8 13 13 8 8 10 10 10 10 14 14 9 9 14 14 9 9 10 10 5 5 5 6 6 6 5 5 5 7 7 7 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 13 13 14 14 8 8 9 9 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 3 6 4 7 6 11 7 12 5 11 5 11 7 15 7 15 1 3 1 3 5 12 5 12 6 15 6 15 2 4 2 4 16 17 18 16 17 18 19 20 21 19 20 21 -0.0138 179.9518 -0.013 179.9636 0.0571 -179.8634 0.0491 -179.8994 -0.1104 179.8059 179.8409 -0.2427 0.0572 -179.945 -179.8941 0.1037 179.3167 -0.7228 -0.7329 179.2276 -0.0999 179.8458 179.8718 -0.1825 0.0441 -179.9537 -179.9275 0.0746 179.5065 -0.5204 -0.5224 179.4507 -1.9518 119.4358 -123.6429 178.1286 -60.4837 56.4376 -122.9721 -1.3256 120.1146 57.0802 178.7267 -59.8332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 138 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= 5253 NPrTT= 27349 LenC2= 4853 LenP2D= 16816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 8.19D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00800 0.01002 0.01167 0.01222 0.01435 0.01466 0.01492 0.01671 0.01722 0.01831 0.01929 0.01932 0.01936 0.02071 0.02143 0.05870 0.07233 0.07443 0.07492 0.07514 0.13364 0.15743 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16222 0.22457 0.23549 0.24644 0.25000 0.25000 0.25000 0.25000 0.25000 0.25021 0.25792 0.32856 0.32965 0.33057 0.33094 0.33344 0.33417 0.33446 0.34094 0.34325 0.36259 0.36291 0.39101 0.40662 0.43585 0.44985 0.45172 0.48271 0.48399 0.48765 0.49308 0.51906 0.53676 0.88048 0.99331 RFO step: Lambda=-1.91214872D-06. 1 2 0.00111858 0.00000057 0.00000079 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.65923 1.87980 2.65904 1.87979 2.37225 2.37226 2.58872 2.58869 2.71255 2.67058 2.80759 2.71263 2.67053 2.80747 2.85191 2.85190 2.06207 2.07845 2.08759 2.08666 2.08681 2.07846 2.08745 1.89372 1.89397 2.11552 2.06524 2.12478 2.09316 2.06527 2.12448 2.09344 2.10762 2.01229 2.16327 2.10758 2.01222 2.16339 2.10513 2.08873 2.08932 1.89563 1.94281 1.94402 1.91992 1.92364 1.83765 1.94399 1.89565 1.94279 1.92336 1.83751 1.92039 2.10894 1.95378 2.22046 2.10901 1.95373 2.22044 -0.00076 -3.14045 -0.00111 -3.14008 -0.00195 3.13914 -0.00230 3.13987 0.00429 -3.13675 -3.13718 0.00497 -0.00242 3.13942 3.13905 -0.00230 -3.14061 0.00304 0.00111 -3.13843 0.00406 -3.13816 -3.13825 0.00272 -0.00161 3.13974 3.14068 -0.00116 3.13629 -0.00247 -0.00602 3.13840 -0.01635 2.09996 -2.13806 3.12471 -1.04216 1.00300 -2.13316 -0.01181 2.10508 1.00902 3.13037 -1.03592 0.00019 -0.00005 0.00021 -0.00006 0.00004 0.00004 -0.00018 -0.00018 0.00027 -0.00003 0.00049 0.00021 -0.00002 0.00049 -0.00024 -0.00024 -0.00002 0.00006 0.00002 0.00006 0.00005 0.00006 0.00003 0.00008 0.00008 -0.00005 -0.00013 0.00018 -0.00004 -0.00012 0.00009 0.00003 0.00010 -0.00018 0.00008 0.00011 -0.00012 0.00001 0.00009 -0.00004 -0.00005 -0.00007 0.00005 0.00005 0.00002 -0.00002 -0.00002 0.00004 -0.00007 0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00005 -0.00007 0.00003 0.00009 -0.00012 0.00004 -0.00004 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00006 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00007 0.00008 -0.00007 0.00000 0.00000 0.00004 0.00000 0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00072 0.00000 0.00073 0.00000 -0.00004 -0.00004 -0.00021 -0.00021 0.00027 -0.00009 0.00106 0.00022 -0.00008 0.00105 -0.00030 -0.00031 0.00000 0.00015 0.00014 -0.00003 0.00001 0.00014 0.00011 -0.00015 -0.00015 0.00008 -0.00013 0.00014 -0.00001 -0.00012 0.00006 0.00007 0.00000 -0.00015 0.00015 0.00002 -0.00011 0.00008 0.00014 -0.00007 -0.00007 -0.00055 0.00013 0.00041 -0.00026 0.00024 0.00005 0.00034 -0.00055 0.00019 0.00014 0.00005 -0.00015 0.00037 -0.00009 -0.00028 0.00038 -0.00006 -0.00033 0.00035 -0.00094 0.00098 -0.00131 0.00009 0.00023 0.00013 0.00032 -0.00023 -0.00038 -0.00009 -0.00024 0.00015 0.00018 0.00001 0.00004 -0.00088 -0.00227 -0.00074 -0.00213 -0.00021 -0.00041 -0.00010 -0.00031 0.00006 0.00003 -0.00004 -0.00006 0.00072 -0.00174 0.00083 -0.00164 -0.00132 -0.00192 -0.00151 -0.00118 -0.00178 -0.00137 -0.00094 -0.00091 -0.00134 -0.00074 -0.00071 -0.00115 -0.00033 -0.00010 -0.00032 -0.00010 -0.00007 -0.00007 -0.00009 -0.00009 0.00023 0.00004 0.00010 0.00016 0.00004 0.00010 -0.00033 -0.00033 -0.00006 0.00002 -0.00005 0.00015 0.00011 0.00001 0.00000 0.00060 0.00060 -0.00024 -0.00026 0.00029 -0.00003 -0.00024 0.00014 0.00010 0.00026 -0.00027 0.00000 0.00028 -0.00015 -0.00012 0.00021 -0.00010 -0.00011 0.00025 0.00022 -0.00007 0.00017 -0.00052 -0.00006 -0.00006 0.00026 0.00017 -0.00038 -0.00005 0.00004 -0.00022 0.00016 0.00006 -0.00021 0.00024 -0.00003 0.00024 0.00022 0.00016 0.00001 0.00010 -0.00017 -0.00006 -0.00010 -0.00007 0.00023 -0.00009 0.00021 -0.00002 -0.00002 0.00001 0.00000 0.00179 0.00177 0.00177 0.00175 -0.00003 0.00002 0.00002 0.00006 0.00006 0.00006 0.00002 0.00002 0.00058 0.00041 0.00062 0.00045 0.00177 0.00229 0.00230 0.00149 0.00201 0.00202 0.00142 0.00108 0.00141 0.00137 0.00104 0.00137 0.00039 -0.00010 0.00042 -0.00010 -0.00010 -0.00011 -0.00030 -0.00031 0.00050 -0.00005 0.00116 0.00038 -0.00004 0.00116 -0.00063 -0.00064 -0.00006 0.00017 0.00008 0.00012 0.00012 0.00015 0.00011 0.00045 0.00044 -0.00016 -0.00039 0.00043 -0.00004 -0.00037 0.00020 0.00017 0.00026 -0.00042 0.00015 0.00030 -0.00026 -0.00004 0.00035 -0.00017 -0.00018 -0.00030 0.00035 0.00033 -0.00009 -0.00028 -0.00001 0.00028 -0.00029 0.00036 -0.00024 0.00000 -0.00011 0.00014 0.00007 -0.00021 0.00017 0.00019 -0.00035 0.00059 -0.00071 0.00114 -0.00130 0.00020 0.00006 0.00007 0.00022 -0.00030 -0.00015 -0.00018 -0.00003 0.00013 0.00016 0.00002 0.00004 0.00092 -0.00049 0.00103 -0.00037 -0.00023 -0.00039 -0.00009 -0.00025 0.00012 0.00010 -0.00002 -0.00004 0.00130 -0.00133 0.00145 -0.00118 0.00045 0.00037 0.00079 0.00031 0.00023 0.00065 0.00048 0.00017 0.00007 0.00064 0.00032 0.00022 2.65962 1.87970 2.65946 1.87969 2.37214 2.37216 2.58843 2.58838 2.71306 2.67053 2.80875 2.71301 2.67049 2.80862 2.85128 2.85125 2.06201 2.07862 2.08767 2.08678 2.08693 2.07862 2.08756 1.89417 1.89441 2.11536 2.06485 2.12522 2.09312 2.06490 2.12468 2.09361 2.10789 2.01188 2.16342 2.10788 2.01196 2.16335 2.10548 2.08856 2.08914 1.89534 1.94315 1.94435 1.91984 1.92336 1.83764 1.94427 1.89536 1.94315 1.92312 1.83751 1.92028 2.10908 1.95385 2.22025 2.10917 1.95392 2.22009 -0.00017 -3.14116 0.00003 -3.14138 -0.00175 3.13919 -0.00222 3.14009 0.00399 -3.13690 -3.13736 0.00494 -0.00229 3.13958 3.13907 -0.00225 -3.13970 0.00254 0.00214 -3.13880 0.00382 -3.13855 -3.13834 0.00247 -0.00148 3.13984 3.14067 -0.00120 3.13759 -0.00380 -0.00457 3.13722 -0.01590 2.10033 -2.13727 3.12503 -1.04193 1.00365 -2.13268 -0.01164 2.10515 1.00966 3.13070 -1.03570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000494 0.000107 0.004133 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.731281e-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 1 2 2 3 4 5 5 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 22 14 23 13 14 8 9 8 10 13 9 10 14 11 12 15 16 17 18 19 20 21 1.4072 0.9947 1.4071 0.9947 1.2553 1.2553 1.3699 1.3699 1.4354 1.4132 1.4857 1.4355 1.4132 1.4856 1.5092 1.5092 1.0912 1.0999 1.1047 1.1042 1.1043 1.0999 1.1046 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 13 14 8 8 8 10 9 9 10 5 5 6 5 5 7 6 6 7 8 8 8 16 16 17 9 9 9 19 19 20 1 1 3 2 2 4 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 22 23 9 10 13 13 10 14 14 6 11 11 7 12 12 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 7 7 108.5023 108.5164 121.2105 118.3293 121.7412 119.9294 118.3312 121.7236 119.9452 120.7578 115.2958 123.9464 120.7552 115.2916 123.9533 120.6153 119.6756 119.7091 108.6119 111.3146 111.3841 110.0036 110.2165 105.2898 111.3822 108.6127 111.3134 110.2004 105.2814 110.0304 120.8334 111.9434 127.2232 120.8372 111.9405 127.2221 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 22 22 23 23 9 9 8 8 10 10 13 13 8 8 13 13 8 8 10 10 10 10 14 14 9 9 14 14 9 9 10 10 5 5 5 6 6 6 5 5 5 7 7 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 13 13 14 14 8 8 9 9 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 3 6 4 7 6 11 7 12 5 11 5 11 7 15 7 15 1 3 1 3 5 12 5 12 6 15 6 15 2 4 2 4 16 17 18 16 17 18 19 20 21 19 20 -0.0436 -179.9344 -0.0637 -179.9134 -0.1116 179.8592 -0.1316 179.9011 0.2457 -179.7224 -179.7472 0.2847 -0.1388 179.8754 179.8543 -0.1316 -179.9438 0.174 0.0634 -179.8188 0.2323 -179.8033 -179.8083 0.156 -0.092 179.8938 179.9479 -0.0662 179.6964 -0.1416 -0.345 179.8171 -0.9368 120.3189 -122.5019 179.0329 -59.7114 57.4678 -122.221 -0.6766 120.6123 57.8129 179.3572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85946 0.94685 0.88404 1.17563 1.02566 1.26800 0.39690 0.24229 0.51927 1.13229 0.85946 0.94685 0.88404 1.16231 1.03919 1.26779 0.38459 0.25491 0.51897 1.13244 0.85921 0.97091 0.84683 1.09279 1.29886 1.02133 0.20264 0.42483 0.36833 1.13244 0.85921 0.97090 0.84684 1.10344 1.28798 1.02157 0.21355 0.41398 0.36825 1.15976 0.83026 0.88916 0.75470 0.92592 1.16802 0.83830 -0.13738 0.31617 0.28739 1.17423 0.81390 0.74830 0.43982 0.90758 0.91809 0.82850 -0.11407 -0.08820 0.24321 1.17423 0.81390 0.74831 0.43983 0.90437 0.92123 0.82858 -0.10443 -0.09755 0.24288 1.17448 0.81380 0.77683 0.37158 0.91180 0.91624 0.70805 -0.00935 0.08851 0.18751 1.17448 0.81380 0.77684 0.37153 0.90659 0.92149 0.70802 0.00414 0.07545 0.18712 1.17441 0.81380 0.75835 0.59426 0.92484 0.98743 0.68942 -0.03379 0.19804 0.18373 1.17415 0.81427 0.72571 0.71511 0.89722 0.92917 0.92902 0.14071 0.22066 0.21670 1.17415 0.81427 0.72571 0.71508 0.90406 0.92248 0.92885 0.14579 0.21515 0.21709 1.17453 0.81375 0.80472 0.21092 0.92698 0.81722 0.74597 0.13872 0.09642 0.16736 1.17453 0.81375 0.80473 0.21086 0.93332 0.81089 0.74596 0.14332 0.09213 0.16705 0.49997 0.16882 0.50714 0.24119 0.50255 0.25117 0.50204 0.24917 0.50212 0.24951 0.50715 0.24118 0.50248 0.25093 0.46872 0.14359 0.46872 0.14359 0.0839 -2.2209 0.1694 2.2290 -84.7643 -73.2020 -79.7051 -0.4863 0.2853 -0.7690 -5.5405 6.0218 -0.4813 -0.4863 0.2853 -0.7690 -3.1504 -57.1771 -25.3195 -3.0497 -40.1897 -6.4366 -2.1741 -6.2784 -4.5463 0.2548 -2754.3220 -1093.4796 -101.2113 -62.7596 15.9329 -3.8816 28.6097 7.5402 42.6918 -388.6570 -409.2146 -218.4766 -5.7258 0.1367 -6.8361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.10059999999993 AuxInfo=1/0/N:11,12,10,8,9,6,7,13,14,5,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:23OOO1O1N2C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s8;s9;s1s3s6;s2s4s7;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606425 0.000000 2.316663 6.259293 0.000000 6.259169 2.316627 7.340016 0.000000 4.834486 4.834312 4.374392 4.373983 0.000000 2.397935 4.130442 2.457570 4.905225 2.438912 0.000000 4.130234 2.397765 4.905239 2.457510 2.438897 2.455281 0.000000 3.746376 5.002988 3.008382 5.154483 1.369894 1.435422 2.814467 0.000000 5.003007 3.746124 5.154740 3.007970 1.369874 2.814511 1.435461 2.387047 0.000000 2.717858 2.718033 3.694774 3.694852 2.807421 1.413211 1.413182 2.445988 2.446020 0.000000 4.452290 6.493259 2.864953 6.618461 2.433303 2.599503 4.320391 1.509168 3.722240 3.863271 0.000000 6.493271 4.451978 6.618718 2.864430 2.433221 4.320419 2.599610 3.722194 1.509158 3.863332 4.850064 0.000000 1.407202 5.009966 1.255339 6.197932 3.803866 1.485710 3.811788 2.551792 4.300206 2.509909 3.059803 5.805512 0.000000 5.009853 1.407105 6.197981 1.255348 3.803656 3.811870 1.485648 4.300101 2.551553 2.510029 5.805415 3.059561 5.018896 0.000000 2.329414 2.330458 3.971361 3.972216 3.898623 2.171368 2.171702 3.439815 3.440068 1.091202 4.762059 4.762464 2.716025 2.716874 0.000000 5.507439 7.053991 3.954847 6.826163 2.453469 3.474396 4.735836 2.132328 3.823072 4.575778 1.099869 4.654894 4.131508 6.183611 5.566785 0.000000 4.414224 6.903887 2.617337 7.191491 3.179675 2.932129 4.858386 2.170246 4.392096 4.248366 1.104705 5.552934 3.048678 6.322656 5.038506 1.805922 0.000000 4.388852 6.893353 2.590766 7.195009 3.193015 2.918995 4.857582 2.170737 4.402002 4.238276 1.104211 5.570162 3.024331 6.320890 5.023368 1.807864 1.755846 0.000000 6.895350 4.393927 7.193795 2.592277 3.191333 4.857847 2.921265 4.400835 2.170766 4.240026 5.568334 1.104292 6.320999 3.027694 5.026252 5.406637 6.123880 6.384246 0.000000 7.054100 5.507205 6.826457 3.954338 2.453345 4.735835 3.474515 3.822983 2.132334 4.575843 4.654837 1.099874 6.183740 4.131306 5.567119 4.218231 5.381251 5.408267 1.807757 0.000000 6.901748 4.408232 7.193198 2.614578 3.181303 4.858186 2.929956 4.393250 2.170167 4.246660 5.554892 1.104633 6.322687 3.044643 5.036456 5.383160 6.360957 6.128255 1.755755 1.806164 0.000000 0.994745 5.511734 2.370117 7.242020 5.681322 3.252464 5.122696 4.496404 5.953664 3.709674 4.960554 7.453118 1.964223 5.989875 3.288933 6.051941 4.793118 4.765424 7.865910 7.970911 7.872350 0.000000 5.511653 0.994742 7.242114 2.370329 5.681214 5.122912 3.252416 5.953684 4.496248 3.709862 7.453140 4.960348 5.989957 1.964302 3.289908 7.970853 7.874134 7.864306 4.770773 6.051803 4.787044 6.380057 0.000000 1.0852373 0.4889460 0.3384831 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= 156 156 156 156 156 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 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= 5253 NPrTT= 27349 LenC2= 4839 LenP2D= 16729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.35D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.843874693923 -702.785365388670 0.058509305253 -703.031433293662 -0.246067904992 -703.021315096061 0.010118197602 -703.140215608546 -0.118900512485 -703.167649097080 -0.027433488535 -703.167827093223 -0.000177996143 -703.168095058151 -0.000267964928 -703.168100522137 -0.000005463987 -703.168139216777 -0.000038694640 -703.168139288724 -0.000000071948 -703.168139429447 -0.000000140722 -703.168139466883 -0.000000037436 -703.168139483807 -0.000000016924 -703.168139485571 -0.000000001764 -703.168139485617 -0.000000000046 -703.168139485629 -0.000000000012 -703.168139486 17 7.007004668750e+02 -3.390392781618e+03 1.114297168046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.30042197e-02 -8.73787402e-01 6.66325753e-02 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 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012533986 -0.028386289 0.001822059 -0.010342691 -0.029170811 0.002639773 -0.063124919 0.032248912 -0.001534805 0.060499721 0.036768657 -0.003756143 -0.000279928 0.007745755 -0.000610890 0.000900724 0.007710770 -0.000635742 -0.001509789 0.007604893 -0.000580696 0.006787993 -0.001460262 0.000321273 -0.006658676 -0.002022366 -0.000044501 0.000561277 -0.014780868 0.001182126 -0.017469833 0.013274005 -0.000112395 0.016452098 0.014476713 -0.001754625 0.038016289 -0.025539316 0.001330676 -0.035987730 -0.028153737 0.002779436 -0.000301284 0.007838731 -0.000613197 0.006462551 -0.002143944 -0.000057362 -0.000578220 -0.001302749 0.000483211 0.000014068 -0.001183469 -0.001026980 0.000185402 -0.001052682 0.001078501 -0.006292828 -0.002601262 0.000370435 0.000569606 -0.001323533 -0.000413248 0.000901814 0.005776136 -0.000397763 -0.001339632 0.005676713 -0.000469142 0.063124919 0.016095296 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -703.180063881238 -703.180111025538 -0.000047144300 -703.180106467123 0.000004558415 -703.180111828369 -0.000005361246 -703.180111912142 -0.000000083773 -703.180111956371 -0.000000044228 -703.180111958323 -0.000000001952 -703.180111958456 -0.000000000133 -703.180111958446 0.000000000010 -703.180111958453 -0.000000000007 -703.180111958 10 7.000169943420e+02 -3.367407126636e+03 1.103198039450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.820571 -18.820560 -18.778273 -18.778243 -14.012953 -10.053035 -10.053012 -9.978213 -9.978195 -9.950270 -9.950262 -9.946122 -9.893650 -9.893643 -1.027695 -1.027525 -0.946487 -0.946449 -0.889335 -0.769074 -0.754625 -0.679679 -0.665146 -0.610443 -0.588799 -0.579257 -0.543788 -0.488777 -0.466135 -0.446528 -0.433880 -0.425332 -0.419226 -0.416934 -0.411186 -0.388212 -0.382696 -0.370501 -0.356805 -0.355409 -0.343457 -0.340728 -0.337700 -0.332024 -0.287349 -0.287117 -0.276213 -0.252164 -0.247731 -0.241634 -0.218833 -0.111623 -0.103379 -0.045149 0.004386 0.029610 0.030375 0.084237 0.100225 0.107569 0.111064 0.128679 0.135014 0.143540 0.148744 0.163622 0.170387 0.179492 0.186817 0.187686 0.195572 0.209883 0.216218 0.228265 0.251554 0.255646 0.258984 0.266152 0.271411 0.294022 0.297827 0.307237 0.307420 0.313057 0.326490 0.342969 0.353591 0.357911 0.366346 0.380457 0.384017 0.390030 0.427261 0.432086 0.432875 0.458272 0.460260 0.474740 0.487293 0.489064 0.492314 0.545868 0.574462 0.590295 0.594865 0.613847 0.632311 0.656835 0.666105 0.667920 0.683474 0.733124 0.740244 0.761339 0.777142 0.780597 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0.80305 0.72866 0.12915 0.09791 0.17779 1.17463 0.81378 0.80266 0.26938 0.91549 0.79680 0.72869 0.13461 0.09256 0.17766 0.50530 0.16439 0.50778 0.24478 0.50268 0.25060 0.50284 0.25027 0.50279 0.25016 0.50778 0.24479 0.50272 0.25072 0.47118 0.14010 0.47117 0.14011 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 O N C C C C C C C C C H H H H H H H H H -0.442021 -0.441963 -0.240698 -0.240741 -0.056369 0.151837 0.151922 0.056039 0.056060 -0.288079 -0.741624 -0.741624 0.093677 0.093733 0.330313 0.247438 0.246723 0.246885 0.247055 0.247434 0.246558 0.388725 0.388718 0.00000 3.20205724e-02 -8.47760052e-01 6.99120176e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0814 -2.1548 0.1777 2.1636 -85.9035 -73.2347 -80.1697 -0.5423 0.0979 -0.7848 -6.1342 6.5346 -0.4004 -0.5423 0.0979 -0.7848 -3.1266 -51.1148 -25.6239 -3.3951 -41.1832 -5.9995 -2.2541 -4.8115 -4.8037 0.0287 -2811.5933 -1142.7462 -102.4141 -64.0720 9.9875 -3.3635 31.2940 4.6881 44.8789 -401.6339 -417.3048 -226.3186 -5.9016 -0.1015 -7.0632 0 -703.180112 3.686E-9 1.316E-4 -4.5606137,4.8582959,-0.2976822,-0.4031856,0.0727764,-0.5834753 C01 [X(C9H9N1O4)] 0.0320206 -0.8477601 0.069912 @ -0.000069367 -0.000182951 0.000077007 0.000099418 -0.000201656 -0.000064118 -0.000027246 0.000051768 0.000049266 0.000011813 0.000067145 -0.000115069 -0.000004760 0.000025470 0.000010102 0.000218690 0.000011574 0.000050622 -0.000218192 0.000013818 -0.000090259 0.000114137 0.000362039 -0.000017499 -0.000153728 0.000332367 -0.000061118 -0.000021386 0.000164199 -0.000018931 0.000240769 -0.000199904 -0.000078947 -0.000213058 -0.000224460 0.000083585 -0.000317594 -0.000236834 -0.000136883 0.000346106 -0.000156077 0.000306346 0.000001903 0.000023273 0.000000894 0.000048369 0.000052471 0.000011590 -0.000038266 -0.000005292 0.000002959 -0.000036323 0.000041989 0.000050273 0.000029689 0.000025775 -0.000055834 -0.000055427 0.000044588 -0.000022591 0.000040649 0.000011798 0.000008398 0.000069347 -0.000010693 0.000010189 -0.000065543 -0.000010407 0.000000015 186.10059999999993 AuxInfo=1/0/N:11,12,10,8,9,6,7,13,14,5,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:23OOO1O1N2C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s8;s9;s1s3s6;s2s4s7;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000296010 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:11,12,10,8,9,6,7,13,14,5,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:23OOO1O1N2C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s8;s9;s1s3s6;s2s4s7;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14070.inp" -scrdir="/scratch/" chk=000296010-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 000296010 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 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000373 0.000130 0.051427 0.011634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.696245e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.0119874804 158 372 158 51 51 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 0 186.10059999999993 AuxInfo=1/0/N:11,12,10,8,9,6,7,13,14,5,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:23OOO1O1N2C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s8;s9;s1s3s6;s2s4s7;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606425 0.000000 2.316663 6.259293 0.000000 6.259169 2.316627 7.340016 0.000000 4.834486 4.834311 4.374391 4.373983 0.000000 2.397936 4.130442 2.457570 4.905224 2.438911 0.000000 4.130234 2.397764 4.905239 2.457510 2.438898 2.455281 0.000000 3.746376 5.002988 3.008382 5.154483 1.369893 1.435422 2.814467 0.000000 5.003007 3.746124 5.154739 3.007970 1.369873 2.814511 1.435461 2.387047 0.000000 2.717858 2.718033 3.694774 3.694852 2.807421 1.413210 1.413183 2.445988 2.446021 0.000000 4.452290 6.493259 2.864952 6.618461 2.433303 2.599503 4.320391 1.509168 3.722239 3.863271 0.000000 6.493271 4.451978 6.618718 2.864429 2.433221 4.320419 2.599611 3.722194 1.509158 3.863333 4.850065 0.000000 1.407202 5.009966 1.255339 6.197932 3.803866 1.485710 3.811788 2.551792 4.300206 2.509908 3.059802 5.805512 0.000000 5.009853 1.407104 6.197981 1.255348 3.803656 3.811869 1.485649 4.300102 2.551554 2.510030 5.805416 3.059561 5.018896 0.000000 2.329414 2.330459 3.971361 3.972216 3.898622 2.171367 2.171702 3.439815 3.440068 1.091201 4.762058 4.762464 2.716025 2.716874 0.000000 5.507439 7.053990 3.954847 6.826162 2.453469 3.474396 4.735836 2.132328 3.823071 4.575778 1.099869 4.654894 4.131507 6.183611 5.566784 0.000000 4.414224 6.903887 2.617337 7.191490 3.179674 2.932129 4.858386 2.170245 4.392095 4.248365 1.104704 5.552934 3.048678 6.322656 5.038505 1.805922 0.000000 4.388853 6.893354 2.590766 7.195009 3.193015 2.918996 4.857583 2.170738 4.402002 4.238276 1.104211 5.570163 3.024331 6.320891 5.023369 1.807864 1.755846 0.000000 6.895350 4.393926 7.193795 2.592277 3.191334 4.857846 2.921265 4.400835 2.170766 4.240027 5.568334 1.104292 6.320999 3.027694 5.026252 5.406638 6.123879 6.384247 0.000000 7.054100 5.507205 6.826457 3.954338 2.453346 4.735835 3.474515 3.822983 2.132334 4.575844 4.654838 1.099874 6.183740 4.131306 5.567119 4.218232 5.381251 5.408268 1.807757 0.000000 6.901748 4.408232 7.193199 2.614577 3.181303 4.858186 2.929956 4.393250 2.170168 4.246661 5.554892 1.104633 6.322687 3.044644 5.036456 5.383161 6.360957 6.128256 1.755754 1.806164 0.000000 0.994745 5.511735 2.370117 7.242020 5.681322 3.252464 5.122696 4.496404 5.953664 3.709673 4.960554 7.453118 1.964223 5.989874 3.288933 6.051941 4.793118 4.765424 7.865910 7.970911 7.872350 0.000000 5.511653 0.994742 7.242114 2.370329 5.681214 5.122912 3.252416 5.953684 4.496249 3.709862 7.453140 4.960349 5.989957 1.964302 3.289908 7.970854 7.874134 7.864307 4.770773 6.051803 4.787044 6.380057 0.000000 C9H9NO4 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 0 186.10059999999993 AuxInfo=1/0/N:11,12,10,8,9,6,7,13,14,5,1,3,2,4/E:(1,2)(4,5)(6,7)(8,9)(11,13)(12,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,12.1,14.1/rA:23OOO1O1N2C3C3C3C3C3CCC3C3HHHHHHHHH/rB:;;;;;;s5s6;s5s7;s6s7;s8;s9;s1s3s6;s2s4s7;s10;s11;s11;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0852374 0.4889460 0.3384831 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= 5253 NPrTT= 27349 LenC2= 4839 LenP2D= 16729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 9.35D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -702.849307220866 -702.716922624127 0.132384596739 -703.005833462357 -0.288910838231 -702.995025324942 0.010808137415 -703.145926388644 -0.150901063701 -703.179416751903 -0.033490363259 -703.179708261850 -0.000291509948 -703.180062960010 -0.000354698160 -703.180071739300 -0.000008779291 -703.180092123331 -0.000020384030 -703.180092005754 0.000000117577 -703.180092319103 -0.000000313349 -703.180092375742 -0.000000056639 -703.180092410179 -0.000000034438 -703.180092412910 -0.000000002731 -703.180092413022 -0.000000000112 -703.180092413047 -0.000000000025 -703.180092413045 0.000000000001 -703.180092413 18 7.000171387351e+02 -3.367407516380e+03 1.103198297751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 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= 7.58D-15 1.39D-09 XBig12= 4.21D+02 1.42D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.58D-15 1.39D-09 XBig12= 2.15D+02 3.32D+00. 69 vectors produced by pass 2 Test12= 7.58D-15 1.39D-09 XBig12= 9.94D-01 1.12D-01. 69 vectors produced by pass 3 Test12= 7.58D-15 1.39D-09 XBig12= 7.55D-04 3.46D-03. 55 vectors produced by pass 4 Test12= 7.58D-15 1.39D-09 XBig12= 1.24D-07 4.10D-05. 13 vectors produced by pass 5 Test12= 7.58D-15 1.39D-09 XBig12= 1.45D-11 6.12D-07. 2 vectors produced by pass 6 Test12= 7.58D-15 1.39D-09 XBig12= 2.49D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.263 -0.001 134.684 0.011 0.030 56.378 356.219 -0.006 265.714 -0.043 0.143 87.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT900.200S 2018-04-18T00:28:31.000+02:00 -18.82056 -18.82056 -18.77826 -18.77824 -14.01295 -10.05302 -10.05301 -9.97821 -9.97819 -9.95027 -9.95026 -9.94612 -9.89365 -9.89364 -1.02769 -1.02752 -0.94648 -0.94644 -0.88934 -0.76907 -0.75462 -0.67968 -0.66515 -0.61044 -0.58880 -0.57926 -0.54379 -0.48877 -0.46613 -0.44653 -0.43388 -0.42533 -0.41922 -0.41693 -0.41118 -0.38821 -0.38269 -0.37050 -0.35680 -0.35541 -0.34346 -0.34073 -0.33770 -0.33202 -0.28734 -0.28711 -0.27621 -0.25216 -0.24773 -0.24163 -0.21883 -0.11162 -0.10338 -0.04514 0.00439 0.02961 0.03038 0.08424 0.10023 0.10757 0.11108 0.12868 0.13503 0.14355 0.14875 0.16364 0.17039 0.17951 0.18682 0.18769 0.19558 0.20990 0.21622 0.22828 0.25156 0.25563 0.25899 0.26615 0.27141 0.29404 0.29783 0.30736 0.30744 0.31310 0.32649 0.34298 0.35362 0.35791 0.36633 0.38046 0.38404 0.39005 0.42729 0.43211 0.43288 0.45828 0.46023 0.47477 0.48726 0.48908 0.49232 0.54590 0.57447 0.59030 0.59486 0.61386 0.63232 0.65684 0.66610 0.66795 0.68350 0.73311 0.74026 0.76135 0.77715 0.78061 0.79091 0.80178 0.83994 0.87879 0.88001 0.90499 0.91426 0.92787 0.94797 0.96416 1.04520 1.04531 1.07151 1.09194 1.09743 1.11366 1.12824 1.14201 1.18175 1.20953 1.29811 1.33868 1.37680 1.41992 1.59733 1.63276 1.71310 1.72737 22.26992 22.43900 22.51858 22.56450 22.59466 22.63542 22.64592 22.67193 22.73612 31.52773 41.45028 41.46375 41.53511 41.53975 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 O N C C C C C C C C C H H H H H H H H H -0.442039 -0.441977 -0.240744 -0.240768 -0.056407 0.151887 0.151885 0.055988 0.056041 -0.287987 -0.741612 -0.741603 0.093772 0.093785 0.330290 0.247438 0.246714 0.246877 0.247045 0.247437 0.246555 0.388713 0.388711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.053326 -0.053266 -0.240744 -0.240768 -0.056407 0.151887 0.151885 0.055988 0.056041 0.042303 -0.000584 -0.000566 0.093772 0.093785 0.00000 1.93970943e-05 -8.51133278e-01 -2.86548010e-03 1.78263015e+02 -1.23323114e-03 1.34683728e+02 1.09655521e-02 3.01080304e-02 5.63777095e+01 -10.8507 -5.8190 -0.0014 -0.0012 -0.0012 4.7025 38.2219 43.4098 54.3676 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 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|A|A|A 38.2114 43.3708 54.3090 124.6547 146.2447 148.5695 150.0999 235.4390 239.3362 295.2592 308.2757 325.6907 346.4525 379.8493 433.5964 435.6391 547.2317 549.7510 573.6879 587.9720 609.8769 611.4533 667.2592 693.0333 710.0220 762.3846 769.3631 778.4292 958.7981 962.7927 987.8537 1000.6498 1034.4911 1040.1916 1049.4309 1086.0422 1150.9937 1218.8171 1256.0609 1297.1158 1306.0200 1307.6001 1363.3652 1397.4139 1398.9635 1435.6071 1442.8949 1451.6705 1452.2897 1452.8771 1520.0886 1584.0400 1636.3016 1647.2758 2999.9679 3000.2141 3076.6699 3076.8099 3130.6050 3130.9244 3201.5537 3528.5955 3528.7766 9.9251 10.5730 3.5949 4.1108 5.1048 1.0991 1.1044 3.7322 5.2170 5.1893 2.8251 6.1998 8.6005 4.7753 3.3432 7.0531 3.7470 2.0645 5.2787 1.2478 4.5697 1.5105 5.1627 5.7770 5.8044 8.6253 3.2435 4.4595 4.6706 2.0059 1.4856 3.2449 1.6299 1.9685 1.6464 1.9823 2.0481 1.7383 4.5104 1.9746 5.6436 3.6617 4.3840 1.2256 1.2414 2.6808 1.3884 1.0508 1.2163 1.0478 8.6096 6.4380 8.5876 8.6049 1.0375 1.0375 1.0949 1.0947 1.1012 1.1013 1.0926 1.0642 1.0643 0.0085 0.0117 0.0062 0.0376 0.0643 0.0143 0.0147 0.1219 0.1761 0.2665 0.1582 0.3875 0.6082 0.4060 0.3703 0.7886 0.6611 0.3676 1.0236 0.2542 1.0014 0.3327 1.3543 1.6348 1.7241 2.9538 1.1312 1.5921 2.5298 1.0955 0.8541 1.9143 1.0277 1.2549 1.0683 1.3776 1.5986 1.5214 4.1926 1.9574 5.6716 3.6888 4.8012 1.4101 1.4314 3.2553 1.7030 1.3047 1.5114 1.3032 11.7212 9.5177 13.5472 13.7571 5.5012 5.5021 6.1064 6.1060 6.3589 6.3608 6.5982 7.8072 7.8084 0.0006 1.4908 0.0004 1.3354 0.3100 1.8946 0.0232 4.2371 1.6175 0.0016 5.9078 0.5971 2.4701 1.0683 15.7717 19.4613 2.7187 0.0026 31.2983 248.4772 39.3840 0.0935 27.7383 77.9411 0.2105 0.0001 9.9611 0.9322 28.6330 85.6295 9.6735 382.3000 16.5661 1.3624 0.0397 83.4524 173.0926 1.3790 0.2531 90.5542 21.3561 60.9505 100.2419 58.3651 3.0069 26.6627 2.5633 0.6473 29.2471 31.1835 114.2924 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