Gaussian 09 GINC-KIMIK2131 CBGUSER 000075713 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 118.0697 0 1 AuxInfo=1/0/N:5,7,4,9,6,8,3,1,2/E:(8,9)/CRV:4.3,6.3,8.1,9.1/rA:18O1O1NCCCCC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s7s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10832.inp" -scrdir="/scratch/" chk=000075713.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 3 3 8 5 6 10 11 7 12 13 8 14 15 9 16 17 9 18 1.2392 1.2393 1.4212 1.5303 1.5343 1.0959 1.0977 1.5351 1.0959 1.0978 1.4874 1.0973 1.0967 1.5028 1.0965 1.0959 1.3356 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 1 1 2 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 3 3 6 7 7 8 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 2 8 8 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 9 9 8 18 18 125.4007 117.2939 117.3054 111.6494 110.0686 109.0861 109.638 109.4478 106.8271 111.8871 110.0146 109.1013 109.5398 109.3657 106.7963 111.0115 108.9244 108.4556 109.4325 111.3916 107.5298 113.1881 109.6674 108.9149 108.3664 109.4265 107.098 116.3755 116.3306 127.2856 120.5973 115.9091 123.4879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 14 14 15 15 5 5 16 16 17 17 3 3 6 6 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 6 9 6 9 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 3 9 3 9 3 9 8 18 8 18 8 18 7 18 7 18 -149.0273 30.0045 31.0076 -149.9606 -57.8662 -179.868 63.285 -179.8692 58.1289 -58.718 63.2245 -58.7773 -175.6242 41.6045 -78.9558 164.2943 163.8552 43.2949 -73.455 -79.2756 160.1641 43.4141 42.6839 -78.4552 164.6396 164.9575 43.8184 -73.0868 -78.3143 160.5466 43.6414 166.0738 -12.8355 -73.667 107.4237 45.0985 -133.8108 -13.4994 165.6637 108.3714 -72.4655 -135.1683 43.9948 179.4576 0.3602 -1.6327 179.2699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2554 LenP2D= 9494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.62D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00553 0.00588 0.01339 0.01399 0.01803 0.03006 0.03085 0.04161 0.04297 0.04894 0.05229 0.05708 0.05922 0.07425 0.08022 0.08116 0.09165 0.09412 0.09562 0.09857 0.11742 0.12159 0.14337 0.18689 0.19196 0.23074 0.24767 0.26710 0.27837 0.28202 0.28369 0.29932 0.31568 0.33177 0.33933 0.33954 0.34028 0.34044 0.34129 0.34139 0.34165 0.34313 0.35401 0.42197 0.56102 0.71155 0.87715 RFO step: Lambda=-6.37279057D-07. 1 2 3 0.00136272 0.00000149 0.00000000 0.00000167 0.00000099 0.00000099 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.44319 2.44839 2.80747 2.92177 2.92654 2.08871 2.09387 2.92458 2.08889 2.09334 2.85662 2.09308 2.08705 2.85343 2.10050 2.09398 2.57276 2.07325 2.15759 2.08696 2.03862 1.94399 1.92674 1.90703 1.90868 1.90931 1.86640 1.93496 1.92865 1.90628 1.91675 1.90884 1.86700 1.92536 1.93108 1.93768 1.91130 1.91321 1.84350 1.96772 1.92558 1.93349 1.89051 1.90455 1.83692 2.03114 2.06249 2.18956 2.12977 2.08380 2.06961 -3.09314 0.04920 0.05437 -3.08648 -1.06602 3.08779 1.03853 3.09322 0.96385 -1.08542 1.04536 -1.08401 -3.13327 0.78994 -1.32773 2.91442 2.92433 0.80667 -1.23438 -1.32010 2.84542 0.80438 0.75266 -1.36347 2.89270 2.88897 0.77284 -1.25418 -1.35036 2.81669 0.78967 2.88614 -0.25626 -1.26766 1.87313 0.74724 -2.39516 -0.21948 2.91893 1.91648 -1.22830 -2.37564 0.76277 3.10617 -0.03227 -0.03461 3.11015 0.00004 -0.00026 0.00024 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00004 0.00000 0.00006 0.00001 0.00007 0.00010 0.00001 0.00001 -0.00010 0.00002 0.00023 -0.00008 -0.00016 0.00001 0.00003 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00011 0.00014 -0.00003 0.00002 -0.00013 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00037 -0.00041 -0.00010 0.00003 0.00016 0.00003 0.00011 0.00011 0.00008 0.00009 0.00010 0.00016 -0.00006 0.00017 0.00000 0.00004 -0.00002 0.00003 0.00043 -0.00059 0.00016 0.00015 -0.00002 0.00007 -0.00031 0.00015 -0.00005 0.00010 -0.00011 0.00010 -0.00006 0.00006 -0.00009 0.00056 -0.00034 -0.00030 -0.00013 0.00002 0.00016 0.00013 -0.00002 -0.00014 -0.00021 0.00004 0.00020 0.00012 0.00017 -0.00029 0.00012 -0.00071 0.00058 -0.00018 -0.00096 -0.00074 -0.00151 0.00084 0.00093 0.00104 0.00114 0.00123 0.00134 0.00117 0.00126 0.00137 -0.00105 -0.00104 -0.00084 -0.00118 -0.00117 -0.00098 -0.00134 -0.00133 -0.00113 -0.00008 0.00011 -0.00004 -0.00019 0.00000 -0.00015 -0.00030 -0.00011 -0.00026 0.00016 0.00100 0.00002 0.00086 0.00015 0.00099 -0.00005 -0.00028 -0.00013 -0.00036 0.00002 -0.00021 0.00038 0.00061 -0.00047 -0.00024 0.00023 -0.00016 0.00071 -0.00006 -0.00007 0.00010 -0.00012 -0.00007 0.00007 -0.00007 0.00007 -0.00006 0.00025 0.00017 0.00004 -0.00002 -0.00023 0.00001 0.00044 0.00019 -0.00063 0.00024 0.00013 -0.00002 -0.00055 0.00007 0.00012 -0.00002 -0.00005 0.00015 -0.00008 -0.00008 0.00008 0.00004 0.00037 -0.00013 0.00023 -0.00043 -0.00008 0.00000 -0.00003 0.00028 -0.00020 -0.00019 0.00013 -0.00054 0.00054 0.00000 0.00005 -0.00050 0.00045 -0.00230 -0.00173 -0.00179 -0.00123 0.00027 0.00042 0.00026 0.00072 0.00087 0.00071 0.00051 0.00066 0.00050 -0.00046 -0.00102 -0.00107 -0.00052 -0.00108 -0.00113 -0.00065 -0.00121 -0.00126 -0.00006 0.00021 -0.00010 -0.00019 0.00008 -0.00023 -0.00019 0.00009 -0.00022 0.00115 0.00054 0.00179 0.00118 0.00158 0.00097 -0.00002 -0.00064 -0.00019 -0.00081 -0.00024 -0.00086 -0.00089 -0.00027 -0.00027 0.00035 -0.00015 -0.00056 0.00061 -0.00003 0.00010 0.00013 -0.00001 0.00004 0.00015 0.00002 0.00018 0.00010 0.00019 0.00034 0.00003 0.00002 -0.00025 0.00004 0.00086 -0.00040 -0.00047 0.00039 0.00011 0.00006 -0.00086 0.00022 0.00007 0.00008 -0.00015 0.00025 -0.00014 -0.00002 -0.00001 0.00059 0.00003 -0.00043 0.00010 -0.00040 0.00008 0.00014 -0.00004 0.00013 -0.00041 -0.00015 0.00034 -0.00042 0.00071 -0.00029 0.00017 -0.00121 0.00103 -0.00248 -0.00269 -0.00253 -0.00274 0.00111 0.00134 0.00130 0.00186 0.00209 0.00205 0.00168 0.00191 0.00187 -0.00151 -0.00206 -0.00191 -0.00171 -0.00225 -0.00211 -0.00199 -0.00253 -0.00239 -0.00014 0.00032 -0.00014 -0.00038 0.00009 -0.00038 -0.00049 -0.00002 -0.00049 0.00132 0.00154 0.00181 0.00203 0.00174 0.00196 -0.00007 -0.00092 -0.00032 -0.00117 -0.00022 -0.00107 -0.00051 0.00034 -0.00073 0.00012 2.44304 2.44783 2.80808 2.92174 2.92663 2.08884 2.09386 2.92462 2.08904 2.09336 2.85680 2.09317 2.08724 2.85377 2.10053 2.09400 2.57251 2.07329 2.15845 2.08656 2.03815 1.94438 1.92684 1.90709 1.90783 1.90954 1.86647 1.93503 1.92850 1.90652 1.91661 1.90883 1.86699 1.92595 1.93112 1.93725 1.91140 1.91281 1.84358 1.96786 1.92554 1.93362 1.89009 1.90440 1.83726 2.03072 2.06320 2.18926 2.12995 2.08259 2.07064 -3.09562 0.04651 0.05184 -3.08922 -1.06491 3.08914 1.03983 3.09508 0.96594 -1.08337 1.04704 -1.08210 -3.13141 0.78842 -1.32979 2.91250 2.92262 0.80442 -1.23648 -1.32209 2.84288 0.80199 0.75252 -1.36314 2.89255 2.88860 0.77293 -1.25456 -1.35085 2.81667 0.78918 2.88746 -0.25472 -1.26585 1.87516 0.74897 -2.39320 -0.21954 2.91801 1.91616 -1.22947 -2.37586 0.76170 3.10566 -0.03192 -0.03534 3.11027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000057 0.007292 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.207960e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 3 3 8 5 6 10 11 7 12 13 8 14 15 9 16 17 9 18 1.2929 1.2956 1.4857 1.5461 1.5487 1.1053 1.108 1.5476 1.1054 1.1077 1.5117 1.1076 1.1044 1.51 1.1115 1.1081 1.3614 1.0971 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 5 5 5 6 6 10 4 4 4 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 3 3 6 7 7 8 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 2 8 8 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 6 9 9 8 18 18 123.6208 119.574 116.8042 111.3824 110.3938 109.2646 109.3596 109.3956 106.937 110.8649 110.5036 109.2215 109.822 109.3688 106.9714 110.3148 110.643 111.0209 109.5094 109.619 105.6247 112.7418 110.3277 110.7807 108.318 109.1228 105.248 116.3758 118.1719 125.4523 122.0271 119.3929 118.5798 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 1 1 2 2 6 6 6 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 4 4 4 12 12 12 13 13 13 4 4 14 14 15 15 5 5 16 16 17 17 3 3 6 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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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 0 118.0697 AuxInfo=1/0/N:5,7,4,9,6,8,3,1,2/E:(8,9)/CRV:4.3,6.3,8.1,9.1/rA:18O1O1NCCCCC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s7s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.202441 0.000000 1.239240 1.239257 0.000000 4.671226 4.247698 3.786163 0.000000 4.962125 4.878182 4.228914 1.530276 0.000000 3.539559 2.738179 2.471864 1.534252 2.535356 0.000000 4.134318 4.696724 3.748110 2.539608 1.535082 3.003804 0.000000 2.273889 2.274042 1.421156 2.490521 2.815235 1.487382 2.466874 0.000000 2.651110 3.405116 2.342528 2.883717 2.536025 2.530441 1.502761 1.335632 0.000000 5.606463 4.851410 4.614602 1.095879 2.166473 2.164489 3.487735 3.417570 3.923387 0.000000 4.797954 4.704037 4.104316 1.097673 2.155260 2.163391 2.798657 2.895511 3.169903 1.761332 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13263 0.85892 0.98263 0.91355 1.28891 1.00855 1.03945 0.38848 0.25181 0.33411 1.13264 0.85891 0.98385 0.91401 1.29346 1.01067 1.02958 0.38952 0.24776 0.33323 1.15950 0.83052 0.89850 0.57865 1.04354 0.96591 0.97609 0.17911 0.09476 0.25631 1.17425 0.81427 0.72264 0.61636 0.86027 0.90644 0.91072 0.07899 0.15215 0.17959 1.17425 0.81428 0.72351 0.61763 0.90966 0.85543 0.91225 0.17682 0.05119 0.18502 1.17419 0.81422 0.72624 0.60634 0.88657 0.88161 0.94202 0.09664 0.12414 0.23781 1.17422 0.81424 0.72620 0.63004 0.86466 0.90398 0.92879 0.06507 0.11923 0.21272 1.17433 0.81401 0.76956 0.28956 0.78963 0.96663 0.84589 -0.09066 -0.11545 0.20036 1.17441 0.81401 0.75348 0.58402 0.92652 0.95355 0.71790 0.09180 0.10951 0.20803 0.51815 0.25864 0.51785 0.26556 0.51858 0.26022 0.51736 0.26707 0.51285 0.23247 0.51316 0.23696 0.51259 0.25558 0.51516 0.25347 0.51261 0.21439 -5.1750 -0.2655 -0.0673 5.1822 -61.9010 -51.5048 -52.5574 0.4553 -0.0898 -2.5009 -6.5799 3.8163 2.7636 0.4553 -0.0898 -2.5009 -16.3403 -6.0460 -0.0174 -2.7526 -2.1007 -0.7189 5.8240 0.1393 0.9180 -5.5031 -1114.5159 -388.0525 -104.4965 3.8192 2.7289 -1.7119 -0.3670 0.3223 4.3941 -254.4680 -190.7869 -83.0213 -9.0418 -1.7325 2.8481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:5,7,4,9,6,8,3,1,2/E:(8,9)/CRV:4.3,6.3,8.1,9.1/rA:18O1O1NCCCCC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s7s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.281488 0.000000 1.292878 1.295634 0.000000 4.896910 4.261366 3.868060 0.000000 5.108091 5.034716 4.333161 1.546136 0.000000 3.735547 2.749446 2.547094 1.548657 2.556336 0.000000 4.277287 4.881776 3.860734 2.547577 1.547619 3.039713 0.000000 2.403054 2.371041 1.485651 2.511765 2.857255 1.511657 2.512756 0.000000 2.768138 3.592753 2.443469 2.878005 2.545955 2.554618 1.509968 1.361447 0.000000 5.829594 4.871813 4.705766 1.105296 2.191631 2.180568 3.510041 3.455023 3.938925 0.000000 5.088538 4.595993 4.155442 1.108030 2.179156 2.183064 2.780989 2.885742 3.123279 1.778474 0.000000 6.137895 6.092134 5.396875 2.193104 1.105394 3.517535 2.185688 3.912240 3.479361 2.509395 2.537277 0.000000 5.277014 5.101879 4.485315 2.178387 1.107746 2.787571 2.181594 3.125939 2.939148 2.535321 3.091652 1.778719 0.000000 4.120120 2.866821 2.914010 2.198767 2.948390 1.107608 3.634538 2.151796 3.185103 2.445721 3.092186 3.910172 2.750834 0.000000 3.939760 2.508111 2.699368 2.201165 3.510052 1.104419 3.952748 2.150806 3.338644 2.604268 2.451435 4.361902 3.841796 1.762235 0.000000 4.743331 5.467117 4.425132 2.954007 2.196775 3.656473 1.111537 3.151873 2.137878 3.912876 2.760277 2.438322 3.088419 4.442190 4.383500 0.000000 4.734869 5.598975 4.511500 3.502733 2.199966 3.946979 1.108089 3.302133 2.145719 4.356113 3.840949 2.616452 2.443024 4.349276 4.933923 1.763869 0.000000 2.382955 3.895454 2.611000 3.965381 3.552082 3.528562 2.260484 2.118086 1.097117 5.033766 4.113627 4.407492 3.881487 4.105364 4.199507 2.664398 2.525443 0.000000 3.2658681 1.1453931 0.8799501 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2628 NPrTT= 13419 LenC2= 2543 LenP2D= 9424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.58D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.275541509714 -438.386002381108 -0.110460871394 -438.548703356479 -0.162700975371 -438.519043410347 0.029659946132 -438.553184562069 -0.034141151723 -438.577766325828 -0.024581763759 -438.578085426828 -0.000319101000 -438.578132897642 -0.000047470815 -438.578145556282 -0.000012658639 -438.578079337184 0.000066219098 -438.578079434419 -0.000000097235 -438.578079448749 -0.000000014330 -438.578079476542 -0.000000027793 -438.578079483511 -0.000000006969 -438.578079486087 -0.000000002576 -438.578079486123 -0.000000000036 -438.578079486127 -0.000000000005 -438.578079486123 0.000000000004 -438.578079486 18 4.373133498025e+02 -1.940092763785e+03 6.065193934353e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18336358. IVT= 55090 IEndB= 55090 NGot= 4160749568 MDV= 4143369038 LenX= 4143369038 LenY= 4143356933 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03599966e+00 -1.04449290e-01 -2.64592350e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.042632892 -0.055586502 -0.024809488 0.035794459 0.058735282 0.026371894 -0.025113412 -0.002029454 -0.001507540 -0.002089308 -0.002096648 -0.002530961 -0.001803739 0.001113169 0.000959685 -0.011352898 0.007603768 0.003949890 -0.000727905 0.004013291 0.003913790 -0.014719137 0.006039044 -0.005192997 -0.027677283 -0.015850901 0.001603967 -0.002537730 0.005535389 0.000601978 -0.000740641 -0.001315957 -0.006641526 -0.006443544 -0.000548351 -0.000894613 0.000287034 0.001194090 0.006515646 0.003582734 0.004818260 0.003754825 0.006818534 0.002723374 -0.001285051 -0.002657275 -0.005550137 -0.006828308 -0.001982332 -0.007339099 0.002981022 0.008729552 -0.001458617 -0.000962212 0.058735282 0.015897766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -438.594342665185 -438.594496669563 -0.000154004378 -438.594475109825 0.000021559738 -438.594498852170 -0.000023742345 -438.594499064421 -0.000000212251 -438.594458990802 0.000040073619 -438.594459016690 -0.000000025889 -438.594459069132 -0.000000052441 -438.594459092856 -0.000000023725 -438.594459097935 -0.000000005079 -438.594459099310 -0.000000001375 -438.594459099462 -0.000000000151 -438.594459099463 -0.000000000001 -438.594459099457 0.000000000006 -438.594459099 14 4.365513438175e+02 -1.919202488076e+03 5.966402090995e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18334864. IVT= 55090 IEndB= 55090 NGot= 4160749568 MDV= 4143369038 LenX= 4143369038 LenY= 4143356933 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= 5886 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 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 -18.792876 -18.791028 -14.200850 -9.968648 -9.940778 -9.926232 -9.919358 -9.913348 -9.912721 -1.099321 -0.943904 -0.797546 -0.728573 -0.699119 -0.633164 -0.585164 -0.544990 -0.486394 -0.477781 -0.460691 -0.437673 -0.425543 -0.403307 -0.398579 -0.380684 -0.368020 -0.358061 -0.307670 -0.305174 -0.299737 -0.262153 -0.248560 -0.248211 -0.229636 -0.130975 -0.025344 0.059742 0.088584 0.092642 0.095638 0.107672 0.121579 0.130384 0.145203 0.151185 0.159559 0.172430 0.179538 0.183830 0.204127 0.216033 0.223407 0.243594 0.257495 0.271708 0.281358 0.296242 0.302385 0.315638 0.333118 0.356091 0.367215 0.370123 0.390382 0.414396 0.424428 0.456106 0.464353 0.490081 0.499355 0.537175 0.553299 0.569788 0.587018 0.637122 0.662126 0.698623 0.704279 0.737751 0.812063 0.822434 0.863327 0.895666 0.922298 0.950503 0.969386 0.985390 1.058425 1.064845 1.092786 1.107951 1.155689 1.217240 1.263437 1.336159 1.398878 1.407666 1.562459 1.736148 22.343258 22.537785 22.582529 22.625127 22.648092 22.688663 31.347247 41.458106 41.555593 29.116999 29.116932 22.046890 15.955862 15.955055 15.957441 15.956848 15.958541 15.958294 2.492454 2.818748 1.551652 1.657695 1.461832 1.927674 1.473667 1.599445 2.156513 1.208614 1.661771 2.350141 1.172745 1.223361 1.161694 1.444433 1.202318 1.122731 1.358949 1.141872 1.323366 2.291002 2.297899 1.577651 2.574582 2.427827 1.831983 2.336492 1.098954 1.212297 2.006745 1.237379 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17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13275 0.85884 0.98969 0.93089 1.24691 0.99104 1.05035 0.39035 0.25485 0.37541 1.13276 0.85883 0.99073 0.93386 1.28559 0.96495 1.03396 0.40322 0.23370 0.37565 1.15969 0.83045 0.89554 0.65511 1.00864 0.93752 0.95678 0.18147 0.03896 0.31572 1.17429 0.81429 0.72162 0.63530 0.85395 0.90051 0.90321 0.07941 0.14917 0.17106 1.17429 0.81430 0.72258 0.63076 0.90533 0.84681 0.90634 0.18014 0.05171 0.17831 1.17423 0.81423 0.72522 0.62555 0.87826 0.87271 0.93566 0.09703 0.12335 0.23648 1.17426 0.81425 0.72502 0.64777 0.85494 0.90138 0.92119 0.06661 0.12245 0.20994 1.17447 0.81405 0.76872 0.33924 0.75768 0.95420 0.82846 -0.09187 -0.11764 0.22044 1.17446 0.81404 0.75575 0.59385 0.92285 0.95186 0.69778 0.08274 0.10406 0.20733 0.51407 0.26651 0.51292 0.27583 0.51433 0.26764 0.51284 0.27473 0.50941 0.24479 0.50773 0.23286 0.50615 0.26315 0.50911 0.25777 0.50609 0.22347 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.221082 -0.213260 0.020130 -0.402799 -0.410567 -0.482731 -0.437818 0.352248 -0.304709 0.219420 0.211245 0.218030 0.212426 0.245803 0.259402 0.230702 0.233118 0.270440 0.00000 -2.19503784e+00 -1.54472660e-01 -3.32245539e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5792 -0.3926 -0.0844 5.5937 -62.7794 -52.3716 -51.9922 0.7082 -0.1581 -0.1983 -7.0650 3.3428 3.7222 0.7082 -0.1581 -0.1983 -24.1878 -6.6614 0.7216 -6.4888 -2.5528 -0.8456 7.0855 0.1094 0.7170 -0.5621 -1187.9330 -415.8422 -89.6381 3.2720 2.6954 -2.2745 13.0023 1.3748 16.2427 -274.2431 -194.1375 -84.4220 5.2629 -1.8291 2.4275 0 -438.5944591 5.392E-9 1.269E-4 -5.2526523,2.4852775,2.7673748,0.5265086,-0.117567,-0.1474535 C01 [X(C6H9N1O2)] -2.1950378 -0.1544727 -0.0332246 @ -0.000086543 -0.000098670 0.000009830 -0.000257625 -0.000158070 -0.000018580 0.000580291 0.000327429 0.000061747 -0.000025420 -0.000091403 -0.000061522 0.000035997 0.000035610 -0.000001342 -0.000066995 0.000030362 0.000105791 -0.000127224 -0.000069202 0.000078059 -0.000241826 -0.000227152 -0.000008837 0.000201020 0.000243317 -0.000099459 0.000036057 0.000057357 0.000026216 -0.000009767 0.000008163 0.000001211 -0.000035748 -0.000009501 -0.000026982 -0.000016481 -0.000010365 0.000002487 0.000018166 0.000032402 -0.000005349 0.000028162 0.000012440 -0.000078520 0.000030510 0.000011775 -0.000026315 0.000020627 -0.000011974 0.000013554 -0.000083199 -0.000082517 0.000028012 118.0697 AuxInfo=1/0/N:5,7,4,9,6,8,3,1,2/E:(8,9)/CRV:4.3,6.3,8.1,9.1/rA:18O1O1NCCCCC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s7s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000075713 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 118.0697 0 1 AuxInfo=1/0/N:5,7,4,9,6,8,3,1,2/E:(8,9)/CRV:4.3,6.3,8.1,9.1/rA:18O1O1NCCCCC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s7s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19419.inp" -scrdir="/scratch/" chk=000075713-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 000075713 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 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 (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| 0.000589 0.000126 0.002877 0.001158 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.022250e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 447.4164816253 108 252 108 34 34 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:5,7,4,9,6,8,3,1,2/E:(8,9)/CRV:4.3,6.3,8.1,9.1/rA:18O1O1NCCCCC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s7s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.281488 0.000000 1.292877 1.295635 0.000000 4.896910 4.261365 3.868061 0.000000 5.108091 5.034716 4.333162 1.546137 0.000000 3.735547 2.749447 2.547095 1.548656 2.556335 0.000000 4.277287 4.881777 3.860734 2.547577 1.547618 3.039713 0.000000 2.403055 2.371041 1.485652 2.511765 2.857254 1.511658 2.512756 0.000000 2.768138 3.592753 2.443470 2.878005 2.545954 2.554618 1.509968 1.361446 0.000000 5.829594 4.871812 4.705767 1.105295 2.191631 2.180567 3.510040 3.455023 3.938924 0.000000 5.088538 4.595992 4.155442 1.108030 2.179157 2.183063 2.780989 2.885742 3.123279 1.778474 0.000000 6.137895 6.092134 5.396875 2.193104 1.105394 3.517534 2.185687 3.912239 3.479360 2.509394 2.537277 0.000000 5.277014 5.101879 4.485316 2.178387 1.107745 2.787571 2.181594 3.125939 2.939147 2.535322 3.091652 1.778719 0.000000 4.120120 2.866821 2.914011 2.198766 2.948390 1.107608 3.634538 2.151796 3.185102 2.445721 3.092186 3.910172 2.750834 0.000000 3.939760 2.508110 2.699368 2.201165 3.510053 1.104419 3.952749 2.150806 3.338643 2.604268 2.451435 4.361902 3.841797 1.762235 0.000000 4.743331 5.467116 4.425132 2.954007 2.196776 3.656473 1.111537 3.151873 2.137877 3.912876 2.760277 2.438323 3.088419 4.442190 4.383500 0.000000 4.734869 5.598975 4.511500 3.502733 2.199966 3.946979 1.108088 3.302133 2.145718 4.356113 3.840949 2.616453 2.443024 4.349276 4.933923 1.763869 0.000000 2.382955 3.895454 2.611000 3.965382 3.552082 3.528562 2.260485 2.118086 1.097118 5.033766 4.113627 4.407492 3.881487 4.105364 4.199508 2.664398 2.525443 0.000000 C6H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0697 AuxInfo=1/0/N:5,7,4,9,6,8,3,1,2/E:(8,9)/CRV:4.3,6.3,8.1,9.1/rA:18O1O1NCCCCC3C3HHHHHHHHH/rB:;s1s2;;s4;s4;s5;s3s6;s7s8;s4;s4;s5;s5;s6;s6;s7;s7;s9;/rC:;;;;;;;;;;;;;;;;;; 3.2658681 1.1453930 0.8799501 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= 2628 NPrTT= 13419 LenC2= 2543 LenP2D= 9424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 1.58D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -438.273880892503 -438.385655549632 -0.111774657129 -438.558006596302 -0.172351046671 -438.161758857629 0.396247738674 -438.558597302962 -0.396838445333 -438.567077776016 -0.008480473054 -438.576977964533 -0.009900188517 -438.594164056908 -0.017186092375 -438.594426228462 -0.000262171554 -438.594446156085 -0.000019927623 -438.594447623386 -0.000001467301 -438.594433952136 0.000013671251 -438.594434037963 -0.000000085828 -438.594433957049 0.000000080914 -438.594434035369 -0.000000078319 -438.594434048997 -0.000000013629 -438.594434049052 -0.000000000055 -438.594434049083 -0.000000000032 -438.594434049083 0.000000000001 -438.594434049 19 4.365514283398e+02 -1.919202599947e+03 5.966402559323e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18334828. IVT= 55054 IEndB= 55054 NGot= 939524096 MDV= 922143602 LenX= 922143602 LenY= 922131497 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= 5886 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18330590. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 4.41D-15 1.75D-09 XBig12= 2.36D+02 1.16D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.41D-15 1.75D-09 XBig12= 4.72D+02 5.90D+00. 54 vectors produced by pass 2 Test12= 4.41D-15 1.75D-09 XBig12= 7.78D-01 1.23D-01. 54 vectors produced by pass 3 Test12= 4.41D-15 1.75D-09 XBig12= 4.74D-04 2.85D-03. 31 vectors produced by pass 4 Test12= 4.41D-15 1.75D-09 XBig12= 4.56D-08 2.74D-05. 4 vectors produced by pass 5 Test12= 4.41D-15 1.75D-09 XBig12= 2.20D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 4.41D-15 1.75D-09 XBig12= 5.48D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 253 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.139 8.444 88.479 -0.639 -2.105 49.885 172.811 34.265 225.426 -3.638 -12.587 82.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT406.500S Fri Jun 9 14:43:44 2017 -18.79288 -18.79103 -14.20085 -9.96864 -9.94078 -9.92623 -9.91935 -9.91335 -9.91272 -1.09932 -0.94390 -0.79754 -0.72857 -0.69912 -0.63316 -0.58516 -0.54499 -0.48639 -0.47778 -0.46069 -0.43767 -0.42554 -0.40331 -0.39858 -0.38068 -0.36802 -0.35806 -0.30767 -0.30517 -0.29974 -0.26215 -0.24856 -0.24821 -0.22964 -0.13097 -0.02534 0.05974 0.08858 0.09264 0.09564 0.10768 0.12158 0.13038 0.14520 0.15119 0.15956 0.17243 0.17954 0.18383 0.20413 0.21603 0.22341 0.24359 0.25750 0.27171 0.28137 0.29625 0.30238 0.31565 0.33310 0.35610 0.36723 0.37014 0.39039 0.41439 0.42443 0.45611 0.46436 0.49008 0.49936 0.53718 0.55329 0.56979 0.58702 0.63712 0.66214 0.69863 0.70427 0.73775 0.81207 0.82243 0.86333 0.89566 0.92230 0.95050 0.96938 0.98540 1.05842 1.06485 1.09279 1.10795 1.15569 1.21724 1.26343 1.33616 1.39889 1.40768 1.56246 1.73615 22.34326 22.53779 22.58253 22.62513 22.64809 22.68867 31.34725 41.45811 41.55559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C H H H H H H H H H -0.221084 -0.213259 0.020132 -0.402853 -0.410528 -0.482674 -0.437809 0.352276 -0.304725 0.219433 0.211247 0.218017 0.212410 0.245774 0.259379 0.230698 0.233123 0.270444 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N C C C C C C -0.221084 -0.213259 0.020132 0.027827 0.019899 0.022478 0.026012 0.352276 -0.034281 0.00000 2.19574644e+00 1.39914641e-01 -4.90662095e-02 9.81386056e+01 8.44375610e+00 8.84787138e+01 -6.38683908e-01 -2.10537230e+00 4.98849473e+01 -19.6510 -17.4687 -4.8042 -0.0012 -0.0008 -0.0006 63.2528 106.0572 220.3274 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 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 63.1853 106.0555 220.3273 232.2230 278.1381 352.4595 397.5953 468.3449 496.8964 533.2240 659.9018 704.7560 772.5325 797.8244 847.2786 873.4806 928.4044 934.3950 954.0659 1029.9851 1064.3510 1080.6432 1106.3975 1137.3011 1170.4525 1207.5376 1235.2272 1257.8335 1297.4683 1331.5799 1335.9562 1347.6749 1355.5964 1377.3877 1441.8951 1457.5294 1471.0909 1474.7617 1667.3973 2957.4152 2987.4260 2989.9148 2992.1849 3014.8819 3051.8642 3054.1843 3063.1485 3142.2948 6.7197 2.7087 2.2030 5.8130 1.9039 5.3490 2.2769 2.8117 7.2565 3.4113 4.0574 3.8406 4.2846 1.4053 2.8175 1.5428 2.1003 1.4025 2.7665 4.1639 1.6468 1.9016 1.5143 1.1709 1.4775 12.6484 1.3112 1.1902 1.3002 1.7080 1.4500 1.5782 2.3007 3.7786 1.1020 1.0890 1.0857 1.0899 7.0491 1.0652 1.0676 1.0625 1.0642 1.0905 1.0946 1.0995 1.1024 1.0910 0.0158 0.0180 0.0630 0.1847 0.0868 0.3915 0.2121 0.3634 1.0556 0.5715 1.0410 1.1239 1.5066 0.5270 1.1917 0.6935 1.0666 0.7215 1.4837 2.6026 1.0991 1.3083 1.0921 0.8923 1.1925 10.8665 1.1788 1.1095 1.2896 1.7843 1.5247 1.6889 2.4910 4.2237 1.3498 1.3630 1.3843 1.3966 11.5468 5.4891 5.6138 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