Gaussian 09 GINC-KIMIK2019 CBGUSER 000259189 EM64L-G09RevD.01 21-Feb-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,13,11,14,15,9,10,8,12,6,7,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s4s8;s7;s1s9;s11s12;s8;s5s14;s1;s4;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25496.inp" -scrdir="/scratch/" chk=000259189.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 000259189 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 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 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 R25 R26 R27 1 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 13 14 14 15 16 16 16 12 16 5 5 7 10 17 15 7 8 9 11 10 14 12 18 19 13 20 13 21 15 22 23 24 25 26 1.3747 1.4494 1.2218 1.2252 1.4164 1.3845 1.0031 1.4562 1.4332 1.4479 1.4067 1.4107 1.4078 1.4313 1.3882 1.0836 1.0805 1.377 1.0876 1.433 1.0895 1.3522 1.1049 1.0903 1.0982 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 12 7 7 10 2 2 3 7 7 8 4 4 6 6 6 10 6 6 12 4 4 8 7 7 13 1 1 9 11 11 12 8 8 15 5 5 14 1 1 1 24 24 25 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 10 17 17 3 15 15 8 9 9 6 11 11 10 14 14 12 18 18 8 19 19 13 20 20 9 13 13 12 21 21 15 22 22 14 23 23 24 25 26 25 26 26 117.907 108.7661 124.8115 126.4224 124.2741 117.1086 118.6173 106.959 119.7704 133.2706 107.5778 130.1879 122.2343 106.9717 125.238 127.7903 117.032 120.1865 122.7815 109.7253 122.4319 127.8429 117.6476 120.8635 121.4889 125.6665 111.0687 123.2647 120.051 121.8974 118.0516 124.6404 115.9096 119.4499 121.2868 113.9254 124.7879 101.6993 110.3197 110.3191 111.0218 111.0219 112.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 16 16 12 12 12 10 10 17 17 7 7 17 17 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 14 14 6 6 10 10 6 6 18 18 7 7 20 20 1 1 9 9 8 8 22 22 1 1 1 1 1 4 4 4 4 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 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 12 12 16 16 16 7 7 7 7 10 10 10 10 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 9 13 24 25 26 6 11 6 11 8 19 8 19 14 23 14 23 4 11 4 11 10 14 10 14 12 18 12 18 13 20 13 20 4 19 4 19 15 22 15 22 1 13 1 13 12 21 12 21 11 21 11 21 5 23 5 23 0.0041 -179.9964 179.9962 62.1354 -62.1432 0.0004 179.9987 179.9934 -0.0084 -0.0008 179.9997 -179.9936 0.0068 179.9519 -0.0455 -0.0487 179.9539 0.0001 -179.9983 179.9985 0.0 -0.0006 -179.9995 -179.9986 0.0025 0.0003 -179.9994 179.9981 -0.0016 -179.9985 0.0019 -0.0004 -180.0 0.0008 -179.9996 179.9997 -0.0008 -179.9736 0.027 0.0277 -179.9717 179.9993 -0.0001 -0.001 179.9996 0.0005 -179.9997 -179.9999 -0.0002 -179.9998 0.0004 -0.0003 180.0 -179.9947 0.0024 0.0047 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6006 LenP2D= 20241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.33D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00948 0.01038 0.01641 0.01648 0.01674 0.01712 0.01715 0.01750 0.01840 0.01896 0.01947 0.01962 0.01990 0.02027 0.02032 0.02131 0.02157 0.02186 0.02209 0.02720 0.09785 0.09910 0.10596 0.12705 0.14002 0.16000 0.16000 0.16000 0.16000 0.16000 0.16042 0.16085 0.16635 0.20670 0.21305 0.22337 0.22628 0.22926 0.23886 0.24588 0.24871 0.24927 0.25065 0.26149 0.27607 0.31411 0.33113 0.33506 0.33897 0.34366 0.34811 0.34833 0.35065 0.35383 0.35721 0.35964 0.36520 0.39328 0.39564 0.41282 0.41360 0.42006 0.42890 0.43500 0.44803 0.46895 0.47082 0.47839 0.50781 0.54327 0.59176 0.92942 RFO step: Lambda=-4.01440525D-06. 1 2 3 0.00150201 0.00000119 0.00000000 0.00000148 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.65230 2.76813 2.46128 2.45818 2.66245 2.61557 1.92480 2.73453 2.70484 2.76532 2.67938 2.66854 2.67158 2.72167 2.66827 2.06615 2.05658 2.65104 2.06883 2.70251 2.06665 2.59040 2.07647 2.06098 2.07780 2.09248 2.09248 2.04956 1.91834 2.18184 2.18300 2.15861 2.03100 2.09358 1.87263 2.09099 2.31957 1.86997 2.27845 2.13476 1.85608 2.18924 2.23786 2.05735 2.10580 2.12004 1.90775 2.11517 2.26026 2.05020 2.13073 2.10226 2.17201 1.98886 2.12232 2.11075 2.11524 2.05719 2.21689 2.05377 2.01253 2.10531 1.96318 2.21470 1.83518 1.94190 1.94190 1.91508 1.91508 1.91330 0.00000 -3.14159 -3.14159 1.06951 -1.06950 0.00000 3.14158 3.14158 -0.00003 0.00000 3.14159 -3.14158 0.00001 3.14106 -0.00056 0.00067 -3.14095 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14157 -3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 -3.14158 0.00001 0.00000 3.14159 0.00001 -3.14158 -3.14157 0.00002 -3.14155 0.00004 0.00003 -3.14157 3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00001 -3.14159 0.00000 0.00000 3.14159 3.14156 0.00000 -0.00002 -3.14159 -0.00004 0.00024 -0.00057 -0.00093 0.00002 -0.00016 0.00016 0.00019 -0.00017 -0.00001 0.00031 0.00013 0.00008 0.00034 0.00014 0.00004 0.00007 0.00005 0.00010 0.00017 0.00003 -0.00006 -0.00004 0.00009 0.00001 0.00007 0.00007 0.00031 0.00002 -0.00006 0.00004 0.00019 0.00005 -0.00024 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00011 -0.00009 -0.00002 -0.00002 0.00006 -0.00004 0.00008 -0.00011 0.00003 0.00018 -0.00001 -0.00017 0.00002 0.00007 -0.00009 -0.00008 -0.00007 0.00015 0.00012 0.00026 -0.00037 0.00009 0.00001 0.00001 -0.00006 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00021 0.00025 -0.00127 -0.00092 -0.00011 0.00002 0.00023 0.00244 -0.00021 -0.00004 0.00049 0.00028 -0.00003 0.00085 0.00002 0.00026 0.00012 -0.00003 0.00018 0.00034 0.00011 -0.00041 -0.00013 0.00012 0.00000 0.00020 0.00020 -0.00056 0.00004 -0.00015 0.00011 0.00068 -0.00008 -0.00062 0.00007 -0.00027 0.00020 -0.00002 -0.00011 0.00013 -0.00003 -0.00016 0.00019 0.00028 -0.00008 -0.00020 -0.00007 0.00005 0.00002 0.00007 -0.00032 0.00025 -0.00008 0.00028 -0.00020 -0.00001 0.00046 -0.00045 0.00011 -0.00059 0.00048 -0.00013 -0.00004 0.00017 0.00023 0.00001 0.00001 -0.00006 -0.00006 -0.00013 0.00000 0.00000 0.00000 -0.00008 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00053 0.00054 -0.00057 -0.00056 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 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 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 0.00002 0.00001 0.00001 0.00001 -0.00038 0.00014 -0.00069 -0.00126 0.00026 -0.00031 -0.00013 -0.00137 -0.00020 -0.00022 0.00007 0.00002 0.00011 -0.00005 -0.00013 -0.00024 -0.00006 -0.00026 -0.00001 0.00020 -0.00008 0.00000 0.00007 0.00014 0.00001 -0.00022 -0.00022 0.00157 -0.00015 -0.00025 0.00041 0.00021 0.00034 -0.00055 -0.00004 0.00002 0.00003 0.00010 0.00005 -0.00015 0.00003 0.00015 -0.00019 0.00011 -0.00044 0.00033 0.00006 0.00049 -0.00055 0.00022 -0.00047 0.00025 0.00079 -0.00067 -0.00012 -0.00007 0.00016 -0.00008 -0.00077 -0.00030 0.00107 0.00077 0.00180 -0.00258 -0.00027 -0.00010 -0.00010 -0.00009 -0.00009 0.00061 0.00000 0.00000 0.00000 0.00033 -0.00032 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00011 -0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 -0.00005 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00059 0.00039 -0.00196 -0.00218 0.00014 -0.00028 0.00011 0.00107 -0.00041 -0.00026 0.00056 0.00030 0.00008 0.00081 -0.00010 0.00001 0.00007 -0.00030 0.00016 0.00054 0.00003 -0.00041 -0.00006 0.00025 0.00001 -0.00002 -0.00001 0.00101 -0.00011 -0.00041 0.00052 0.00090 0.00026 -0.00116 0.00003 -0.00026 0.00023 0.00008 -0.00007 -0.00002 0.00001 -0.00001 0.00000 0.00039 -0.00052 0.00013 -0.00001 0.00054 -0.00054 0.00030 -0.00080 0.00050 0.00072 -0.00039 -0.00032 -0.00008 0.00062 -0.00053 -0.00066 -0.00089 0.00155 0.00064 0.00176 -0.00241 -0.00004 -0.00009 -0.00009 -0.00015 -0.00015 0.00048 0.00000 0.00000 0.00000 0.00025 -0.00025 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00052 0.00055 -0.00067 -0.00065 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 2.65171 2.76852 2.45932 2.45600 2.66260 2.61529 1.92491 2.73560 2.70443 2.76505 2.67995 2.66884 2.67166 2.72248 2.66817 2.06616 2.05665 2.65074 2.06900 2.70305 2.06668 2.58999 2.07641 2.06123 2.07781 2.09247 2.09247 2.05057 1.91823 2.18143 2.18352 2.15951 2.03126 2.09242 1.87265 2.09074 2.31979 1.87006 2.27838 2.13475 1.85609 2.18923 2.23787 2.05773 2.10528 2.12017 1.90775 2.11572 2.25972 2.05049 2.12993 2.10276 2.17272 1.98847 2.12199 2.11066 2.11586 2.05666 2.21623 2.05288 2.01407 2.10595 1.96495 2.21229 1.83514 1.94181 1.94182 1.91493 1.91493 1.91378 0.00000 -3.14159 -3.14159 1.06976 -1.06975 0.00000 3.14158 3.14159 -0.00002 0.00000 3.14159 -3.14158 0.00001 3.14158 -0.00001 0.00000 3.14159 -0.00001 -3.14159 3.14158 0.00000 0.00001 3.14158 -3.14158 0.00000 0.00000 -3.14159 3.14159 -0.00001 -3.14158 0.00001 0.00000 3.14159 -0.00001 3.14159 -3.14158 0.00002 -3.14157 0.00002 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000925 0.000134 0.006596 0.001502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.794473e-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 R25 R26 R27 1 1 2 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 13 14 14 15 16 16 16 12 16 5 5 7 10 17 15 7 8 9 11 10 14 12 18 19 13 20 13 21 15 22 23 24 25 26 1.4035 1.4648 1.3025 1.3008 1.4089 1.3841 1.0186 1.447 1.4313 1.4633 1.4179 1.4121 1.4137 1.4402 1.412 1.0934 1.0883 1.4029 1.0948 1.4301 1.0936 1.3708 1.0988 1.0906 1.0995 1.1073 1.1073 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0001|-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 A39 A40 A41 A42 A43 12 7 7 10 2 2 3 7 7 8 4 4 6 6 6 10 6 6 12 4 4 8 7 7 13 1 1 9 11 11 12 8 8 15 5 5 14 1 1 1 24 24 25 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 10 17 17 3 15 15 8 9 9 6 11 11 10 14 14 12 18 18 8 19 19 13 20 20 9 13 13 12 21 21 15 22 22 14 23 23 24 25 26 25 26 26 117.4311 109.913 125.0102 125.0768 123.679 116.3676 119.9534 107.2935 119.8052 132.9013 107.1415 130.5455 122.313 106.3458 125.434 128.2202 117.8773 120.6536 121.4691 109.3062 121.1906 129.5032 117.4676 122.0816 120.4507 124.4468 113.9533 121.5999 120.937 121.1946 117.8684 127.0183 117.6724 115.3093 120.6252 112.4821 126.8927 105.1479 111.2627 111.2629 109.7259 109.7259 109.6239 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 16 16 12 12 12 10 10 17 17 7 7 17 17 2 2 3 3 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 14 14 6 6 10 10 6 6 18 18 7 7 20 20 1 1 9 9 8 8 22 1 1 1 1 1 4 4 4 4 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 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 12 12 16 16 16 7 7 7 7 10 10 10 10 15 15 15 15 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 9 13 24 25 26 6 11 6 11 8 19 8 19 14 23 14 23 4 11 4 11 10 14 10 14 12 18 12 18 13 20 13 20 4 19 4 19 15 22 15 22 1 13 1 13 12 21 12 21 11 21 11 21 5 23 5 0.0001 -179.9999 -179.9997 61.2784 -61.2778 -0.0001 179.9992 179.9991 -0.0016 -0.0002 179.9997 -179.9993 0.0005 179.9695 -0.0319 0.0385 180.037 0.0003 -179.9991 179.9996 0.0002 -0.0004 179.9989 -179.9995 -0.0002 0.0 -179.9996 179.9991 -0.0005 -179.9994 0.0005 -0.0002 179.9997 0.0003 180.0005 -179.9989 0.0012 -179.9974 0.0021 0.0017 180.0012 179.9999 -0.0001 -0.0005 179.9994 0.0001 -179.9997 -179.9999 0.0003 -179.9999 -0.0001 0.0001 179.9999 179.9981 -0.0001 -0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,13,11,14,15,9,10,8,12,6,7,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s4s8;s7;s1s9;s11s12;s8;s5s14;s1;s4;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.027455 0.000000 7.437226 2.163352 0.000000 5.515245 6.601558 6.401213 0.000000 7.826615 1.221834 1.225208 5.842703 0.000000 3.690447 6.061663 5.131613 2.299186 5.003482 0.000000 4.113087 7.054654 6.406093 1.416386 6.109017 1.433185 0.000000 5.049769 4.752625 4.177317 2.283528 3.795309 1.447882 2.315369 0.000000 2.458091 6.697403 5.342354 3.627918 5.530816 1.406657 2.456561 2.620515 0.000000 5.953649 5.226159 5.178567 1.384501 4.517115 2.295279 2.276997 1.407819 3.686426 0.000000 3.601556 8.419760 7.620674 2.564140 7.430077 2.490130 1.410671 3.667195 2.884187 3.659192 0.000000 1.374652 8.080626 6.710817 4.143917 6.918417 2.383458 2.749213 3.798539 1.388228 4.604513 2.434317 0.000000 2.315053 8.861122 7.741514 3.752509 7.768167 2.814085 2.385131 4.228729 2.482543 4.616242 1.376993 1.433006 0.000000 5.661365 3.521902 2.746392 3.674335 2.448255 2.556660 3.700917 1.431331 3.241145 2.549550 4.990069 4.601729 5.340963 0.000000 7.012406 2.287993 2.308834 4.399847 1.456199 3.805313 4.767859 2.465215 4.591854 3.062605 6.132367 5.945528 6.617801 1.352158 0.000000 1.449447 8.757113 6.935793 6.390568 7.535388 4.268759 5.064194 5.418549 2.866566 6.552677 4.843339 2.419851 3.667433 5.670323 6.972969 0.000000 6.229136 7.313987 7.297276 1.003070 6.653330 3.265062 2.152773 3.251914 4.538738 2.138244 2.910431 4.883077 4.243698 4.604184 5.197609 7.216856 0.000000 2.784068 6.272312 4.660934 4.463534 5.061290 2.164668 3.442060 2.946309 1.083621 4.236413 3.967806 2.174947 3.474449 3.062725 4.376680 2.608452 5.426086 0.000000 7.026241 4.868290 5.270761 2.165343 4.396432 3.350449 3.306149 2.239577 4.720408 1.080456 4.647274 5.682110 5.673347 2.960827 2.984119 7.578939 2.561646 5.178459 0.000000 4.469835 9.211095 8.567944 2.886420 8.286094 3.474828 2.178773 4.490917 3.971724 4.186727 1.087618 3.433583 2.154892 5.878179 6.929568 5.796986 2.851034 5.055329 5.051709 0.000000 2.460592 9.938859 8.762693 4.698935 8.834257 3.901576 3.395099 5.318088 3.439604 5.659276 2.160685 2.170007 1.089499 6.417107 7.702896 3.909978 5.059637 4.339636 6.701000 2.520784 0.000000 5.160853 3.875041 2.439730 4.423292 2.666617 2.755979 4.118640 2.156748 2.924622 3.485312 5.237881 4.307480 5.301784 1.104896 2.125609 4.924241 5.404610 2.397327 4.029301 6.229251 6.326550 0.000000 7.716200 2.456818 3.235737 4.250718 2.144074 4.246047 4.931589 2.802068 5.259521 2.867323 6.339653 6.546738 7.024844 2.167799 1.090305 7.826063 4.889778 5.218080 2.411543 7.005191 8.113096 3.128599 0.000000 1.988060 9.808344 7.934384 7.355127 8.586845 5.308022 5.989095 6.501098 3.919999 7.601389 5.586773 3.256740 4.297376 6.766245 8.063431 1.098163 8.134655 3.705610 8.640401 6.451451 4.277438 5.999893 8.923618 0.000000 2.097311 8.296117 6.444408 6.387624 7.083344 4.211332 5.138306 5.226154 2.859654 6.420662 5.088810 2.734488 4.039335 5.342141 6.599826 1.093902 7.253979 2.414813 7.406871 6.079784 4.407655 4.544266 7.486154 1.806776 0.000000 2.097303 8.296153 6.444613 6.387712 7.083478 4.211394 5.138381 5.226226 2.859701 6.420745 5.088885 2.734533 4.039394 5.342195 6.600028 1.093903 7.254047 2.414838 7.406958 6.079861 4.407705 4.544107 7.486476 1.806777 1.813846 0.000000 0.8759653 0.2683294 0.2056851 -9.97149 -9.96194 -9.95481 -9.95351 -9.94379 -9.93905 -9.92726 -9.92639 -9.92466 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180 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|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|V|V|V|V|V|V|V|V|V|V -18.79776 -18.77417 -18.77160 -14.19986 -14.07548 -9.97149 -9.96194 -9.95481 -9.95351 -9.94379 -9.93905 -9.92726 -9.92639 -9.92466 -9.91461 -9.91315 -1.14909 -0.98898 -0.97712 -0.92648 -0.79166 -0.77672 -0.73780 -0.69991 -0.68789 -0.65209 -0.64550 -0.57618 -0.56860 -0.53914 -0.51803 -0.50330 -0.48168 -0.48052 -0.46919 -0.46037 -0.44472 -0.42830 -0.42821 -0.41612 -0.40807 -0.40172 -0.38828 -0.37647 -0.37047 -0.35053 -0.34048 -0.32727 -0.30896 -0.29064 -0.27683 -0.25474 -0.25217 -0.24029 -0.22041 -0.20127 -0.19365 -0.11093 -0.06212 -0.03171 -0.01986 0.03112 0.04520 0.04872 0.07256 0.07686 0.08701 0.09396 0.11455 0.11832 0.13301 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85938 0.94370 0.89240 1.17404 0.96698 1.31021 0.37217 0.12797 0.47740 1.13259 0.85896 0.97983 0.91331 0.98310 1.31961 1.04919 0.20531 0.40453 0.36442 1.13258 0.85898 0.97839 0.91017 1.34593 0.94272 1.06698 0.43073 0.18931 0.36771 1.15913 0.83113 0.82999 0.72305 0.98274 1.00453 1.13326 0.11604 0.15955 0.45116 1.15950 0.83060 0.90497 0.53381 1.00529 0.99471 0.98759 0.10627 0.07293 0.29460 1.17428 0.81374 0.74921 0.47633 0.90965 0.92188 0.80194 -0.11817 -0.13276 0.21996 1.17429 0.81396 0.75516 0.33508 0.91907 0.82812 0.85502 -0.09566 0.00053 0.21288 1.17422 0.81393 0.74532 0.40701 0.90979 0.89598 0.84951 -0.15409 -0.21493 0.24263 1.17420 0.81403 0.73838 0.54238 0.91278 0.93795 0.83022 0.16810 0.14428 0.28232 1.17433 0.81409 0.75289 0.53469 0.85022 0.93533 0.81248 0.14054 0.12785 0.23263 1.17431 0.81412 0.74857 0.51169 0.91196 0.94898 0.78660 0.02944 0.13167 0.25047 1.17442 0.81395 0.77610 0.30007 0.91309 0.82048 0.81611 -0.03891 -0.09255 0.20025 1.17433 0.81410 0.75048 0.54802 0.94372 0.90282 0.78896 0.15618 0.02396 0.24200 1.17439 0.81391 0.75953 0.53136 0.93658 0.96386 0.71584 0.01382 0.14732 0.20518 1.17432 0.81407 0.75708 0.50355 0.87123 0.87908 0.86117 0.04092 0.10520 0.24883 1.17432 0.81428 0.75158 0.68296 0.94205 0.73580 0.97438 0.19204 0.08829 0.18267 0.49840 0.18709 0.51795 0.22421 0.51629 0.21221 0.51773 0.24316 0.51223 0.22730 0.50504 0.22758 0.51150 0.23156 0.51373 0.23990 0.51664 0.25726 0.51664 0.25727 5.9569 -4.0939 0.0063 7.2280 -125.5251 -68.5493 -95.7601 9.8965 -0.0265 -0.0179 -28.9136 28.0622 0.8514 9.8965 -0.0265 -0.0179 196.9348 -49.2721 0.0516 50.3746 -58.2042 0.2089 -9.8403 5.3791 0.0877 -0.0724 -5675.6438 -1198.4254 -104.1603 59.8561 -1.8297 45.8214 0.2914 -1.0321 0.5507 -982.0865 -783.5401 -287.1753 0.1944 -0.4143 -21.7558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,13,11,14,15,9,10,8,12,6,7,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s4s8;s7;s1s9;s11s12;s8;s5s14;s1;s4;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.105804 0.000000 7.374963 2.295115 0.000000 5.578801 6.732584 6.473439 0.000000 7.817798 1.302453 1.300812 5.893876 0.000000 3.747274 6.165097 5.157104 2.285276 5.023858 0.000000 4.187176 7.175436 6.450604 1.408910 6.146259 1.431338 0.000000 5.110930 4.852772 4.231490 2.282159 3.819403 1.463342 2.331388 0.000000 2.491099 6.778643 5.318838 3.626077 5.526574 1.417869 2.465069 2.641316 0.000000 6.023816 5.362216 5.279003 1.384099 4.581694 2.303144 2.286727 1.413738 3.704821 0.000000 3.685717 8.537103 7.647828 2.562377 7.461051 2.490726 1.412130 3.685380 2.891173 3.669904 0.000000 1.403536 8.188691 6.699198 4.176070 6.938562 2.424102 2.789544 3.851448 1.411989 4.655631 2.464964 0.000000 2.375905 8.966998 7.736036 3.769856 7.784662 2.824529 2.406168 4.257863 2.480941 4.645041 1.402869 1.430105 0.000000 5.708886 3.595183 2.795335 3.684240 2.448254 2.580596 3.724447 1.440246 3.266328 2.567569 5.015450 4.654297 5.371825 0.000000 7.074171 2.337615 2.380284 4.470543 1.447049 3.863432 4.838159 2.516075 4.637019 3.140253 6.201331 6.021674 6.684054 1.370780 0.000000 1.464832 8.756122 6.789549 6.420280 7.454020 4.295939 5.111515 5.437196 2.880235 6.582907 4.912165 2.451512 3.723833 5.668335 6.968834 0.000000 6.315041 7.455999 7.389511 1.018561 6.719550 3.268297 2.160821 3.261534 4.554465 2.138583 2.921017 4.931185 4.278444 4.623454 5.276138 7.271602 0.000000 2.785753 6.336278 4.609006 4.472779 5.041769 2.187819 3.461554 2.974368 1.093358 4.265542 3.984530 2.191118 3.477007 3.092118 4.412085 2.579320 5.452543 0.000000 7.106943 5.053747 5.441126 2.158775 4.520462 3.372648 3.313776 2.267261 4.755690 1.088296 4.651493 5.742960 5.703185 3.011257 3.102692 7.623244 2.534926 5.231051 0.000000 4.549145 9.357214 8.623180 2.912975 8.344694 3.489762 2.198832 4.527346 3.985922 4.218889 1.094779 3.458682 2.173313 5.921347 7.023087 5.868496 2.885588 5.079272 5.070917 0.000000 2.530922 10.048541 8.757174 4.714917 8.854520 3.917060 3.414245 5.351030 3.448920 5.687960 2.180213 2.168724 1.093623 6.454009 7.773648 3.993828 5.090129 4.352309 6.727980 2.524151 0.000000 5.228057 3.879651 2.382541 4.446182 2.589964 2.807518 4.165306 2.179831 2.982690 3.510578 5.290979 4.387683 5.359729 1.098822 2.091483 4.940130 5.438533 2.457874 4.078348 6.295557 6.393595 0.000000 7.839531 2.447737 3.297800 4.403616 2.119053 4.361869 5.074581 2.905930 5.355860 3.019681 6.482764 6.683536 7.162319 2.205323 1.090622 7.871769 5.048824 5.293426 2.606754 7.179293 8.254795 3.115557 0.000000 2.048520 9.768394 7.733552 7.428074 8.469397 5.360331 6.083063 6.532682 3.952609 7.657029 5.722253 3.328123 4.423749 6.755674 8.042933 1.099524 8.240890 3.672673 8.705920 6.597045 4.449563 5.994269 8.960580 0.000000 2.132663 8.258327 6.263867 6.400635 6.967883 4.224074 5.173547 5.222154 2.865745 6.429771 5.151415 2.774205 4.097034 5.312722 6.562422 1.107293 7.292489 2.372703 7.430412 6.148100 4.496659 4.530366 7.494156 1.804691 0.000000 2.132664 8.258230 6.263683 6.400630 6.967915 4.224065 5.173540 5.222150 2.865736 6.429767 5.151413 2.774203 4.097034 5.312726 6.562440 1.107293 7.292482 2.372697 7.430408 6.148100 4.496662 4.530361 7.494180 1.804691 1.809905 0.000000 0.8385640 0.2670076 0.2027907 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6003 LenP2D= 20178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.51D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.951443107390 -759.068974806167 -0.117531698777 -759.225858642734 -0.156883836567 -758.630709709802 0.595148932932 -759.217345049077 -0.586635339275 -759.277057828092 -0.059712779015 -759.278775918944 -0.001718090852 -759.278953394478 -0.000177475534 -759.278975346996 -0.000021952518 -759.278977413619 -0.000002066624 -759.278979144085 -0.000001730466 -759.279034945595 -0.000055801510 -759.279034990583 -0.000000044987 -759.279034969030 0.000000021553 -759.279035138963 -0.000000169933 -759.279035184130 -0.000000045167 -759.279035185009 -0.000000000879 -759.279035185132 -0.000000000123 -759.279035185163 -0.000000000031 -759.279035185145 0.000000000018 -759.279035185 20 7.567222672328e+02 -3.774873705796e+03 1.258096865227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34362365e+00 -1.61065779e+00 2.47484201e-03 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.010252556 0.008322766 0.000000060 -0.093855257 -0.040751036 -0.000046005 0.024821403 0.094300140 -0.000047486 -0.000932992 0.022384206 -0.000019471 0.061499352 -0.045571132 0.000083122 0.001912832 -0.014704482 0.000010420 -0.004541384 -0.002850019 0.000001480 0.002862014 -0.004039544 0.000001229 -0.008483960 0.000644435 -0.000005302 0.001539082 -0.001117181 0.000007313 -0.009241691 -0.017544629 0.000007794 0.017781981 -0.010427947 0.000016429 0.000612173 0.010926204 -0.000008357 0.010701270 0.009680783 -0.000005319 -0.007035786 -0.007066387 0.000005707 0.013900308 0.000740013 0.000005468 0.002608204 -0.013669021 0.000012380 -0.001959679 0.006751631 -0.000005889 -0.002750399 -0.005677403 0.000000438 0.003814458 -0.003989818 0.000005771 0.002093329 0.001249577 0.000000083 -0.006226667 -0.003672749 0.000007020 -0.002962979 0.000548681 -0.000006656 -0.004126122 0.007266719 -0.000007904 -0.006143697 0.004136249 0.005131130 -0.006138351 0.004129945 -0.005143455 0.094300140 0.019253578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -759.297072138270 -759.297645628519 -0.000573490249 -759.297650567727 -0.000004939208 -759.297649151556 0.000001416171 -759.297651993113 -0.000002841557 -759.297637544099 0.000014449014 -759.297637688866 -0.000000144767 -759.297637331194 0.000000357672 -759.297637750764 -0.000000419570 -759.297637773312 -0.000000022548 -759.297637774159 -0.000000000847 -759.297637774233 -0.000000000074 -759.297637774251 -0.000000000018 -759.297637774265 -0.000000000014 -759.297637774 14 7.558420459234e+02 -3.751306322662e+03 1.246911494043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85936 0.94553 0.90290 1.16371 0.95329 1.31155 0.37189 0.14228 0.48075 1.13277 0.85885 0.98930 0.93870 0.92160 1.31462 1.04579 0.21946 0.43203 0.38544 1.13275 0.85887 0.98736 0.93615 1.32374 0.89822 1.06723 0.44614 0.21366 0.38902 1.15914 0.83112 0.83020 0.72688 0.98349 1.00174 1.13084 0.10960 0.16860 0.44845 1.15967 0.83056 0.89960 0.60921 0.97584 0.96957 0.96647 0.09722 0.07539 0.31637 1.17430 0.81376 0.74798 0.49517 0.90199 0.91903 0.80162 -0.11687 -0.12969 0.22183 1.17429 0.81396 0.75621 0.32781 0.92030 0.83193 0.85304 -0.10901 -0.00379 0.21100 1.17425 0.81394 0.74432 0.42712 0.90315 0.89130 0.84582 -0.15006 -0.21901 0.24248 1.17425 0.81404 0.73882 0.56544 0.90378 0.93267 0.81711 0.15578 0.14096 0.28173 1.17435 0.81409 0.75398 0.54416 0.84539 0.93679 0.80625 0.13140 0.12800 0.23050 1.17433 0.81416 0.74725 0.52832 0.90682 0.93849 0.78587 0.02902 0.13656 0.25319 1.17447 0.81399 0.77404 0.32326 0.90413 0.81024 0.81214 -0.03524 -0.09553 0.20449 1.17435 0.81413 0.74994 0.55665 0.94245 0.89491 0.78479 0.14984 0.02334 0.24619 1.17440 0.81393 0.75948 0.54472 0.92677 0.96744 0.71082 0.01318 0.14660 0.20857 1.17435 0.81411 0.75893 0.49328 0.87877 0.86739 0.85227 0.03918 0.09204 0.24431 1.17435 0.81431 0.74842 0.68968 0.92309 0.74661 0.96628 0.19033 0.09766 0.18676 0.49128 0.18836 0.51397 0.23169 0.51216 0.21846 0.51384 0.24853 0.51052 0.23357 0.50602 0.22660 0.50974 0.22537 0.51266 0.23935 0.51151 0.26367 0.51151 0.26367 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 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.263593 -0.238553 -0.253132 -0.390067 0.100097 0.170877 0.224248 0.326690 -0.524578 -0.364914 -0.314002 0.313997 -0.336588 -0.265880 -0.214630 -0.537489 0.320363 0.254341 0.269377 0.237635 0.255910 0.267381 0.264888 0.247991 0.224816 0.224818 0.00000 2.52413589e+00 -1.88381462e+00 3.19432845e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4157 -4.7882 0.0081 8.0055 -128.6369 -67.9127 -96.3474 11.0437 -0.0320 -0.0134 -31.0046 29.7196 1.2850 11.0437 -0.0320 -0.0134 205.3441 -53.7374 0.0544 52.4102 -71.5320 0.2278 -10.2435 4.4875 0.0972 -0.0967 -5795.5973 -1224.3634 -105.1870 107.7923 -1.9298 83.0733 0.3344 -1.0777 0.6148 -1010.1302 -797.7680 -299.2599 0.2957 -0.4663 -13.3849 0 -759.2976378 4.419E-9 2.226E-4 -23.0511551,22.0958098,0.9553453,8.2107226,-0.0238235,-0.0099687 C01 [X(C11H10N2O3)] 2.5241359 -1.8838146 0.0031943 @ -0.000066436 -0.000291620 0.000000185 0.000554076 0.000124549 0.000053603 -0.000074873 -0.000939183 0.000058432 -0.000270464 0.000208635 -0.000000818 -0.000654636 0.000910771 -0.000160589 -0.000168249 -0.000392763 -0.000000841 -0.000179259 0.000100129 -0.000000120 0.000255044 -0.000123263 -0.000003228 0.000146242 0.000025579 0.000000549 0.000249232 -0.000150675 0.000001045 0.000086063 0.000156873 -0.000000211 0.000193736 0.000392872 -0.000000031 0.000035724 -0.000255066 0.000000022 -0.000396066 0.000169518 0.000005363 -0.000037301 0.000216363 0.000041976 0.000078221 0.000154620 -0.000000152 0.000096665 -0.000139938 0.000000399 -0.000053533 0.000017867 -0.000000482 -0.000081559 -0.000005752 0.000000063 -0.000006037 -0.000117034 0.000000072 0.000027336 0.000081097 -0.000000017 0.000098336 -0.000064686 0.000001125 0.000243899 -0.000205221 0.000003653 -0.000042097 0.000059101 -0.000000012 -0.000017054 0.000033709 0.000064395 -0.000017008 0.000033520 -0.000064381 208.12929999999994 AuxInfo=1/0/N:16,13,11,14,15,9,10,8,12,6,7,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s4s8;s7;s1s9;s11s12;s8;s5s14;s1;s4;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000259189 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,13,11,14,15,9,10,8,12,6,7,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s4s8;s7;s1s9;s11s12;s8;s5s14;s1;s4;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25954.inp" -scrdir="/scratch/" chk=000259189-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 000259189 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 1.0078250 1.0078250 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 0 1 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 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| 0.000958 0.000227 0.007053 0.002207 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.627093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 989.2551413974 180 424 180 57 57 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 26 26 26 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 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,13,11,14,15,9,10,8,12,6,7,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s4s8;s7;s1s9;s11s12;s8;s5s14;s1;s4;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.105804 0.000000 7.374964 2.295114 0.000000 5.578801 6.732584 6.473439 0.000000 7.817798 1.302453 1.300813 5.893876 0.000000 3.747274 6.165097 5.157104 2.285276 5.023858 0.000000 4.187176 7.175436 6.450605 1.408910 6.146259 1.431339 0.000000 5.110930 4.852772 4.231490 2.282159 3.819403 1.463342 2.331389 0.000000 2.491100 6.778642 5.318838 3.626077 5.526574 1.417869 2.465070 2.641315 0.000000 6.023816 5.362215 5.279003 1.384099 4.581694 2.303144 2.286727 1.413738 3.704821 0.000000 3.685717 8.537104 7.647829 2.562378 7.461051 2.490726 1.412129 3.685380 2.891173 3.669904 0.000000 1.403536 8.188690 6.699198 4.176070 6.938562 2.424102 2.789543 3.851448 1.411989 4.655631 2.464963 0.000000 2.375905 8.966998 7.736037 3.769856 7.784662 2.824529 2.406167 4.257863 2.480941 4.645041 1.402868 1.430105 0.000000 5.708886 3.595183 2.795336 3.684240 2.448255 2.580595 3.724447 1.440246 3.266328 2.567569 5.015450 4.654296 5.371825 0.000000 7.074171 2.337615 2.380284 4.470543 1.447049 3.863432 4.838160 2.516075 4.637019 3.140253 6.201332 6.021674 6.684055 1.370781 0.000000 1.464832 8.756122 6.789549 6.420280 7.454020 4.295939 5.111515 5.437196 2.880236 6.582907 4.912165 2.451513 3.723833 5.668335 6.968834 0.000000 6.315041 7.455999 7.389511 1.018562 6.719551 3.268297 2.160820 3.261535 4.554465 2.138583 2.921017 4.931184 4.278443 4.623454 5.276138 7.271602 0.000000 2.785753 6.336278 4.609006 4.472779 5.041770 2.187819 3.461554 2.974368 1.093358 4.265542 3.984530 2.191118 3.477007 3.092118 4.412085 2.579320 5.452543 0.000000 7.106942 5.053747 5.441127 2.158775 4.520462 3.372648 3.313776 2.267261 4.755689 1.088295 4.651492 5.742959 5.703185 3.011256 3.102693 7.623243 2.534925 5.231050 0.000000 4.549145 9.357214 8.623180 2.912975 8.344695 3.489763 2.198832 4.527346 3.985922 4.218890 1.094779 3.458682 2.173313 5.921346 7.023087 5.868496 2.885588 5.079272 5.070917 0.000000 2.530921 10.048541 8.757174 4.714917 8.854519 3.917059 3.414245 5.351029 3.448920 5.687960 2.180212 2.168724 1.093622 6.454008 7.773648 3.993827 5.090129 4.352308 6.727979 2.524151 0.000000 5.228057 3.879652 2.382542 4.446181 2.589964 2.807517 4.165306 2.179830 2.982689 3.510577 5.290978 4.387682 5.359728 1.098822 2.091483 4.940130 5.438533 2.457873 4.078347 6.295556 6.393594 0.000000 7.839531 2.447737 3.297800 4.403615 2.119053 4.361869 5.074581 2.905930 5.355860 3.019680 6.482764 6.683535 7.162318 2.205323 1.090622 7.871769 5.048824 5.293426 2.606754 7.179293 8.254795 3.115557 0.000000 2.048520 9.768394 7.733552 7.428073 8.469397 5.360330 6.083063 6.532681 3.952608 7.657028 5.722253 3.328123 4.423749 6.755674 8.042933 1.099523 8.240890 3.672673 8.705919 6.597045 4.449562 5.994268 8.960580 0.000000 2.132663 8.258327 6.263867 6.400635 6.967883 4.224073 5.173547 5.222153 2.865745 6.429771 5.151415 2.774205 4.097034 5.312722 6.562422 1.107293 7.292488 2.372703 7.430412 6.148100 4.496659 4.530366 7.494155 1.804691 0.000000 2.132665 8.258230 6.263684 6.400630 6.967916 4.224065 5.173541 5.222150 2.865737 6.429767 5.151414 2.774203 4.097035 5.312726 6.562441 1.107294 7.292482 2.372697 7.430408 6.148100 4.496661 4.530361 7.494181 1.804691 1.809905 0.000000 C11H10N2O3 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 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,13,11,14,15,9,10,8,12,6,7,4,5,2,3,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:26OO1O1NNC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;;s4s6;s6;s6;s4s8;s7;s1s9;s11s12;s8;s5s14;s1;s4;s9;s10;s11;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8385641 0.2670076 0.2027907 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= 6786 NPrTT= 35346 LenC2= 6003 LenP2D= 20178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.51D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.964801259788 -759.079822738609 -0.115021478822 -759.241392801375 -0.161570062766 -756.630489985480 2.610902815894 -759.076757398779 -2.446267413299 -759.263375571688 -0.186618172909 -759.285809958376 -0.022434386689 -759.295973489136 -0.010163530760 -759.297559055195 -0.001585566059 -759.297631006086 -0.000071950891 -759.297638818833 -0.000007812748 -759.297634032559 0.000004786274 -759.297631642310 0.000002390249 -759.297634277973 -0.000002635664 -759.297634416882 -0.000000138909 -759.297634486507 -0.000000069625 -759.297634497812 -0.000000011305 -759.297634498330 -0.000000000518 -759.297634498419 -0.000000000089 -759.297634498426 -0.000000000007 -759.297634498427 -0.000000000002 -759.297634498 21 7.558420341065e+02 -3.751306286902e+03 1.246911476900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 1.42D+03 2.76D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 6.18D+02 7.43D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 2.49D+00 1.84D-01. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 2.42D-03 5.15D-03. 66 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 5.07D-07 8.38D-05. 15 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 2.81D-11 1.04D-06. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 2.54D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 395 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.477 -10.782 179.776 0.000 -0.001 61.131 661.151 -37.464 424.082 -0.001 -0.010 90.709 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1262.800S 2018-02-21T08:27:50.000+01:00 -18.80205 -18.77462 -18.77374 -14.18640 -14.08174 -9.97798 -9.96971 -9.96126 -9.95777 -9.95233 -9.94466 -9.93670 -9.93349 -9.93222 -9.92210 -9.92067 -1.07953 -0.97783 -0.93244 -0.92381 -0.79058 -0.77475 -0.73803 -0.70027 -0.68633 -0.65149 -0.64744 -0.58126 -0.56910 -0.54397 -0.51874 -0.50745 -0.48137 -0.46652 -0.45756 -0.44642 -0.44314 -0.42860 -0.42137 -0.41599 -0.40563 -0.40336 -0.38922 -0.37955 -0.37307 -0.35197 -0.33878 -0.33181 -0.30868 -0.29267 -0.27789 -0.25353 -0.24270 -0.23425 -0.21443 -0.20657 -0.19780 -0.12395 -0.07042 -0.04084 -0.02509 0.02234 0.03686 0.04123 0.06741 0.07485 0.08365 0.08728 0.10593 0.10641 0.12157 0.13206 0.13867 0.14648 0.15508 0.16135 0.16857 0.17492 0.18802 0.19771 0.20632 0.22327 0.22415 0.22973 0.24004 0.24742 0.26997 0.27243 0.27733 0.28720 0.29347 0.29728 0.30083 0.31077 0.31561 0.32238 0.33663 0.34451 0.34806 0.36145 0.36711 0.37849 0.38936 0.39210 0.40456 0.40660 0.41105 0.41757 0.42101 0.44452 0.45745 0.46021 0.48686 0.49109 0.51510 0.53053 0.53953 0.54654 0.55092 0.56225 0.58104 0.61022 0.61904 0.62957 0.65635 0.66055 0.67808 0.69138 0.73476 0.73653 0.76035 0.77519 0.78271 0.78730 0.79170 0.80942 0.82673 0.85425 0.88820 0.91307 0.93002 0.94290 0.97048 0.98701 1.01921 1.03586 1.04327 1.05917 1.07943 1.11212 1.13525 1.14261 1.18129 1.19186 1.21311 1.25510 1.27308 1.36344 1.37909 1.43458 1.45309 1.55898 1.73873 1.78799 22.24731 22.46149 22.50535 22.51737 22.55754 22.57521 22.62001 22.67969 22.69424 22.73206 22.79068 31.31788 31.46481 41.46995 41.55159 41.56308 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 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.263573 -0.238553 -0.253129 -0.390064 0.100092 0.170855 0.224254 0.326688 -0.524518 -0.364922 -0.314014 0.313944 -0.336582 -0.265901 -0.214594 -0.537535 0.320363 0.254356 0.269372 0.237629 0.255905 0.267387 0.264878 0.247993 0.224833 0.224835 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 16 O O O N N C C C C C C C C C C C -0.263573 -0.238553 -0.253129 -0.069701 0.100092 0.170855 0.224254 0.326688 -0.270162 -0.095550 -0.076385 0.313944 -0.080677 0.001487 0.050285 0.160126 0.00000 2.48072268e+00 -1.94065823e+00 4.25616651e-04 2.91477253e+02 -1.07821172e+01 1.79775549e+02 -1.35310908e-04 -1.47610126e-03 6.11306535e+01 -0.0010 -0.0004 0.0003 1.7290 2.0016 2.9747 47.3161 58.5171 62.8193 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 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|A|A|A|A|A|A|A|A|A 47.1305 58.5167 62.8155 96.0691 149.0838 159.0947 173.9740 225.6305 242.8345 246.8866 257.1684 322.1924 383.3230 402.8307 427.9774 462.4236 508.8719 552.6166 567.0010 589.3318 604.5673 640.2186 655.0980 681.8456 738.2825 756.6816 758.0556 807.3072 816.0550 834.4367 835.9686 855.6554 908.1937 943.3719 944.5187 991.6626 994.6698 1047.1596 1107.7898 1113.4095 1142.9674 1156.8584 1185.0157 1212.2468 1223.7571 1243.3132 1259.3207 1291.0509 1308.0424 1326.2811 1367.1869 1400.8595 1427.2993 1438.8470 1464.8024 1467.2074 1474.7301 1479.2339 1534.2818 1599.6304 1628.9063 1636.6805 2961.6392 3050.3931 3119.5003 3128.8077 3146.0521 3168.0213 3177.4489 3198.4384 3229.7298 3600.5121 9.0043 7.2217 4.4408 3.7885 3.8435 3.9476 4.5959 2.2254 1.4343 7.6063 5.1689 3.6377 5.4778 4.2257 2.8941 6.7767 4.4248 4.3665 1.7486 7.4277 1.7001 3.5506 9.0667 4.9478 6.4337 5.4402 3.2760 1.5660 1.4749 1.7004 5.7282 1.7805 4.9188 1.3359 4.9851 4.5204 1.2387 2.9277 1.5385 1.2614 1.2228 1.3586 2.2497 2.0411 5.7338 1.6545 2.6222 1.6315 1.7573 3.9042 4.4410 4.1440 1.7586 1.8157 1.9672 1.0492 2.0746 1.8944 4.9758 6.5431 6.6765 6.6081 1.0330 1.1040 1.0884 1.0996 1.0897 1.0909 1.0960 1.0949 1.0982 1.0811 0.0118 0.0146 0.0103 0.0206 0.0503 0.0589 0.0820 0.0668 0.0498 0.2732 0.2014 0.2225 0.4742 0.4040 0.3123 0.8538 0.6751 0.7857 0.3312 1.5199 0.3661 0.8575 2.2925 1.3553 2.0661 1.8352 1.1092 0.6014 0.5787 0.6976 2.3586 0.7680 2.3904 0.7005 2.6203 2.6191 0.7221 1.8915 1.1124 0.9213 0.9412 1.0713 1.8613 1.7672 5.0593 1.5069 2.4501 1.6022 1.7715 4.0462 4.8909 4.7913 2.1108 2.2148 2.4869 1.3308 2.6583 2.4423 6.9011 9.8644 10.4374 10.4293 5.3383 6.0527 6.2406 6.3420 6.3547 6.4505 6.5195 6.5991 6.7497 8.2573 0.0020 3.0841 5.5089 5.6924 0.4338 3.4388 0.8495 0.5623 2.6719 0.8733 4.6646 1.8821 3.0999 10.8798 3.8692 4.7741 5.6839 3.1665 64.2289 2.6715 55.9854 1.1877 19.9524 0.0331 5.1582 41.2568 0.0418 77.9202 1.4529 21.5228 1.8860 40.4844 34.4523 0.0124 6.9669 41.0028 34.3420 19.2741 37.5885 0.1102 19.1687 0.3790 171.8407 294.4809 496.6254 22.5053 92.8120 32.0033 82.3333 32.4159 68.8340 6.5868 26.2885 43.0248 85.5896 14.6191 52.7266 46.3474 83.1616 39.0665 168.1127 317.8495 44.5278 45.8255 0.0124 24.9287 8.6388 4.8329 6.6906 7.5891 2.7413 110.0653 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 0.49 0.00 0.00 -0.46 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.15 0.00 0.00 0.09 0.00 0.00 0.15 0.00 0.00 -0.40 0.00 0.00 0.44 0.00 0.00 0.14 -0.05 -0.02 0.05 0.05 0.02 0.05 -0.19 0.09 0.00 0.08 0.28 0.00 0.29 0.06 0.00 0.08 -0.10 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