Gaussian 09 GINC-KIMIK2070 CBGUSER 000063212 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,11,9,8,13,6,5,7,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:22O1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s1s4s6;s8;s9s11;s2s7;s13;s3;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4526.inp" -scrdir="/scratch/" chk=000063212.chk nprocshared=4 mem=3GB #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 000063212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 12 13 14 14 14 10 13 5 7 15 7 10 6 8 9 10 13 11 16 12 17 12 18 19 14 20 21 22 1.2272 1.2201 1.3969 1.3704 1.0128 1.2978 1.3852 1.4031 1.3971 1.3973 1.4927 1.4894 1.3958 1.087 1.395 1.0862 1.3953 1.0863 1.0863 1.4955 1.0928 1.0937 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 5 7 7 3 3 6 5 5 9 3 3 4 5 5 11 6 6 12 1 1 4 8 8 12 9 9 11 2 2 7 13 13 13 20 20 21 3 3 3 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 14 14 14 7 15 15 10 6 8 8 9 10 10 4 13 13 11 16 16 12 17 17 4 6 6 12 18 18 11 19 19 7 14 14 20 21 22 21 22 22 118.5412 119.0099 122.4489 118.4622 118.8136 121.8239 119.3626 120.6174 118.332 121.0506 127.0427 117.552 115.4053 120.0976 120.5214 119.381 119.4872 121.4496 119.0633 122.6585 118.5332 118.8083 120.2154 119.8942 119.8904 120.2199 119.9036 119.8765 117.9499 125.5104 116.5396 109.8268 109.4333 109.8142 108.7414 110.2536 108.7452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 15 5 5 15 15 10 10 7 7 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 3 3 4 4 5 5 16 16 6 6 17 17 8 8 18 18 2 2 2 7 7 7 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 5 5 5 5 7 7 7 7 7 7 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 6 8 6 8 4 13 4 13 3 13 1 6 9 10 9 10 11 16 11 16 12 17 12 17 1 4 1 4 2 14 2 14 12 18 12 18 11 19 11 19 9 19 9 19 20 21 22 20 21 22 -0.0164 179.9829 179.9468 -0.0538 0.0077 -179.9642 -179.9542 0.0739 0.016 179.9885 179.9166 -0.0291 -179.9929 0.0027 0.0077 -179.9966 -179.9992 0.0003 0.0002 179.9996 -0.0109 179.9894 179.9935 -0.0061 -179.9278 0.0202 0.0679 -179.9842 89.8937 -90.0273 -90.0815 89.9975 -0.0047 179.9967 179.9958 -0.0028 0.0063 -179.9937 -179.994 0.006 0.0015 -179.9985 -179.9999 0.0001 119.4206 0.1207 -119.1763 -60.6651 -179.965 60.738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4691 LenP2D= 16426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.51D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00686 0.00793 0.01321 0.01466 0.01718 0.01926 0.01943 0.02079 0.02134 0.02136 0.02144 0.02147 0.02150 0.02153 0.02391 0.03245 0.04998 0.07033 0.07292 0.13087 0.14635 0.15675 0.16000 0.16006 0.16035 0.16283 0.16394 0.20959 0.22216 0.22447 0.23315 0.24146 0.24450 0.24744 0.25175 0.26195 0.27107 0.28733 0.32151 0.34414 0.34491 0.34704 0.35134 0.35229 0.35247 0.35274 0.35831 0.40203 0.41457 0.42384 0.44954 0.45440 0.45801 0.46360 0.46651 0.47851 0.50232 0.65527 0.91448 0.94384 RFO step: Lambda=-2.09905359D-07. 1 2 0.00081611 0.00000064 0.00000186 0.00000177 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.38709 2.39195 2.64496 2.61056 1.94350 2.50503 2.71446 2.70179 2.68170 2.67843 2.82954 2.87481 2.65587 2.07085 2.65704 2.06893 2.68777 2.06971 2.06858 2.84234 2.08745 2.07861 2.08862 2.10587 2.14740 2.02992 2.07454 2.04608 2.12642 2.11069 2.07349 2.10339 2.10631 2.19600 1.98317 2.10401 2.07798 2.09817 2.10703 2.10377 2.05160 2.12781 2.10400 2.13869 2.04049 2.10661 2.08576 2.09081 2.09382 2.09846 2.09090 2.05886 2.17032 2.05400 1.92249 1.92085 1.91881 1.93485 1.83600 1.92934 0.00072 -3.14114 -3.14043 0.00089 -0.00050 3.13968 3.14068 -0.00232 -0.00027 -3.14037 -3.14120 0.00073 3.14153 -0.00023 0.00020 -3.14155 -3.14153 -0.00017 -0.00022 3.14114 -0.00010 3.14124 -3.14153 -0.00019 3.14145 -0.00049 -0.00031 3.14094 0.00140 -3.13810 -3.14152 0.00216 0.00014 -3.14142 -3.14122 0.00041 0.00003 -3.14156 -3.14131 0.00029 -0.00004 3.14155 3.14151 -0.00009 2.16748 0.02893 -2.10028 -0.97634 -3.11489 1.03909 -0.00007 -0.00012 -0.00002 0.00001 0.00000 -0.00004 0.00007 -0.00005 -0.00002 0.00000 -0.00015 0.00002 -0.00004 -0.00002 -0.00006 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00003 0.00003 -0.00006 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00007 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00007 0.00002 -0.00008 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00009 -0.00006 -0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00001 -0.00006 0.00006 0.00002 -0.00008 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00001 0.00010 -0.00005 -0.00005 -0.00002 -0.00002 0.00004 0.00002 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00001 0.00003 -0.00012 0.00008 0.00001 -0.00001 0.00001 0.00014 0.00008 -0.00055 -0.00062 -0.00016 0.00010 0.00049 0.00075 0.00009 -0.00019 0.00010 -0.00002 -0.00006 -0.00007 0.00000 -0.00001 0.00004 0.00005 -0.00003 -0.00002 0.00002 0.00001 0.00004 0.00003 -0.00011 0.00001 -0.00012 0.00000 -0.00012 -0.00015 0.00013 0.00010 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00005 0.00009 0.00011 0.00007 0.00012 0.00013 -0.00006 -0.00019 0.00004 -0.00004 -0.00009 0.00003 0.00040 -0.00012 0.00000 0.00005 -0.00066 0.00011 -0.00014 -0.00004 -0.00017 -0.00001 0.00005 -0.00001 -0.00006 -0.00007 0.00001 -0.00010 -0.00007 0.00009 -0.00035 0.00025 -0.00019 -0.00004 -0.00002 0.00006 -0.00003 0.00005 -0.00002 -0.00009 0.00024 -0.00015 -0.00003 0.00005 -0.00002 -0.00002 -0.00025 0.00027 -0.00030 0.00012 0.00017 -0.00001 -0.00001 0.00002 0.00004 0.00005 -0.00009 0.00038 0.00006 -0.00043 -0.00050 0.00033 -0.00020 -0.00002 0.00005 0.00033 -0.00074 -0.00029 -0.00057 -0.00011 0.00006 0.00003 -0.00010 -0.00013 0.00084 0.00087 -0.00059 -0.00098 0.00060 0.00053 0.00015 0.00008 -0.00049 -0.00038 -0.00002 0.00009 -0.00021 -0.00020 -0.00015 -0.00013 -0.00008 0.00031 -0.00015 0.00024 0.00076 0.00099 0.00073 0.00096 -0.00006 -0.00001 -0.00016 -0.00011 0.00015 -0.00006 0.00014 -0.00007 -0.00001 0.00020 -0.00006 0.00015 -0.00169 -0.00155 -0.00204 -0.00193 -0.00179 -0.00228 -0.00005 -0.00016 0.00000 -0.00003 -0.00009 -0.00002 0.00042 -0.00011 -0.00003 0.00008 -0.00075 0.00005 -0.00014 -0.00005 -0.00021 0.00000 0.00003 -0.00001 -0.00006 -0.00011 0.00004 -0.00011 -0.00006 0.00003 -0.00030 0.00027 -0.00026 -0.00005 -0.00002 0.00007 -0.00006 0.00009 -0.00003 0.00001 0.00019 -0.00020 -0.00005 0.00003 0.00002 0.00000 -0.00029 0.00030 -0.00031 0.00013 0.00019 0.00001 -0.00001 0.00000 0.00002 0.00006 -0.00008 0.00034 0.00010 -0.00045 -0.00047 0.00021 -0.00012 -0.00001 0.00004 0.00033 -0.00060 -0.00021 -0.00112 -0.00073 -0.00010 0.00013 0.00039 0.00062 0.00093 0.00069 -0.00048 -0.00099 0.00054 0.00046 0.00015 0.00007 -0.00045 -0.00034 -0.00004 0.00007 -0.00019 -0.00019 -0.00011 -0.00011 -0.00020 0.00032 -0.00028 0.00024 0.00064 0.00084 0.00086 0.00106 -0.00002 0.00001 -0.00014 -0.00011 0.00013 -0.00005 0.00013 -0.00005 -0.00002 0.00016 -0.00005 0.00013 -0.00164 -0.00146 -0.00193 -0.00186 -0.00167 -0.00215 2.38704 2.39179 2.64496 2.61053 1.94341 2.50501 2.71488 2.70168 2.68167 2.67851 2.82880 2.87486 2.65573 2.07079 2.65683 2.06892 2.68780 2.06970 2.06851 2.84223 2.08748 2.07850 2.08856 2.10590 2.14710 2.03019 2.07428 2.04603 2.12639 2.11076 2.07343 2.10348 2.10627 2.19601 1.98336 2.10381 2.07793 2.09820 2.10705 2.10377 2.05131 2.12811 2.10369 2.13882 2.04067 2.10663 2.08574 2.09081 2.09385 2.09851 2.09083 2.05921 2.17043 2.05355 1.92202 1.92106 1.91869 1.93484 1.83604 1.92967 0.00012 -3.14135 -3.14155 0.00016 -0.00060 3.13981 3.14107 -0.00170 0.00066 -3.13968 3.14150 -0.00026 -3.14112 0.00023 0.00035 -3.14149 3.14121 -0.00051 -0.00026 3.14121 -0.00030 3.14105 3.14154 -0.00030 3.14125 -0.00016 -0.00059 3.14118 0.00204 -3.13726 -3.14065 0.00322 0.00011 -3.14141 -3.14136 0.00031 0.00015 3.14157 -3.14118 0.00023 -0.00006 -3.14148 3.14146 0.00005 2.16584 0.02747 -2.10221 -0.97820 -3.11656 1.03694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000030 0.004319 0.000816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.420334e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 3 4 4 5 5 6 6 7 8 8 9 9 11 11 12 13 14 14 14 10 13 5 7 15 7 10 6 8 9 10 13 11 16 12 17 12 18 19 14 20 21 22 1.2632 1.2658 1.3997 1.3815 1.0285 1.3256 1.4364 1.4297 1.4191 1.4174 1.4973 1.5213 1.4054 1.0958 1.406 1.0948 1.4223 1.0952 1.0946 1.5041 1.1046 1.1 1.1053 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 7 7 3 3 6 5 5 9 3 3 4 5 5 11 6 6 12 1 1 4 8 8 12 9 9 11 2 2 7 13 13 13 20 20 21 3 3 3 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 14 14 14 7 15 15 10 6 8 8 9 10 10 4 13 13 11 16 16 12 17 17 4 6 6 12 18 18 11 19 19 7 14 14 20 21 22 21 22 22 120.6573 123.0369 116.3059 118.8626 117.2319 121.8346 120.9335 118.8023 120.5153 120.6825 125.8215 113.6275 120.5509 119.0597 120.2161 120.7241 120.5372 117.5481 121.9146 120.5504 122.5382 116.9114 120.7 119.5052 119.7948 119.9672 120.2328 119.8 117.9643 124.3503 117.6853 110.1508 110.0568 109.9399 110.8587 105.1951 110.5431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 15 15 5 5 15 15 10 10 7 7 3 3 8 8 3 3 6 6 5 5 10 10 5 5 9 9 3 3 4 4 5 5 16 16 6 6 17 17 8 8 18 18 2 2 2 7 7 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 5 5 5 5 7 7 7 7 7 7 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 6 8 6 8 4 13 4 13 3 13 1 6 9 10 9 10 11 16 11 16 12 17 12 17 1 4 1 4 2 14 2 14 12 18 12 18 11 19 11 19 9 19 9 19 20 21 22 20 21 0.0415 -179.9741 -179.9336 0.0509 -0.0289 179.8904 179.9478 -0.1329 -0.0156 -179.9298 180.0227 0.042 -180.0038 -0.0131 0.0116 -179.9978 180.0036 -0.01 -0.0125 179.9739 -0.006 179.98 180.0034 -0.0106 179.9919 -0.0279 -0.0177 179.9625 0.0804 -179.8002 -179.9956 0.1239 0.0078 -179.9899 -179.9786 0.0237 0.0014 180.0017 -179.9839 0.0164 -0.0024 -180.0026 179.9953 -0.0049 124.1875 1.6576 -120.337 -55.9403 -178.4702 -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|-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 0 180.11919999999992 AuxInfo=1/0/N:14,12,11,9,8,13,6,5,7,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:22O1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s1s4s6;s8;s9s11;s2s7;s13;s3;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.267856 0.000000 4.013031 3.145967 0.000000 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7.064293 4.568213 4.127102 3.430678 2.154750 4.784263 3.936637 1.094829 2.706406 3.454935 2.191625 6.298490 7.021324 5.505656 5.032417 0.000000 6.203868 7.059308 4.622993 6.209113 3.427927 3.931902 5.832072 2.165867 3.438797 5.429221 1.095243 2.184170 7.052351 8.393992 4.848765 2.504733 4.361861 0.000000 4.981414 7.985644 5.314366 5.930431 3.915519 3.444157 6.104622 3.444053 2.173741 4.705154 2.183732 1.094644 7.573895 8.637998 5.960221 4.352761 2.536056 2.510534 0.000000 4.749402 3.184236 4.116923 2.811513 5.174889 5.196102 2.835657 6.484888 6.532300 4.168847 7.576146 7.601907 2.151106 1.104630 4.452677 6.788093 6.840773 8.572716 8.612278 0.000000 6.172080 2.595744 4.575999 3.984139 5.871385 6.226894 3.516190 7.035587 7.633220 5.420380 8.287549 8.553350 2.146393 1.099951 4.554275 7.097619 8.091908 9.198518 9.617847 1.815314 0.000000 4.804133 3.162856 4.128436 2.858491 5.194492 5.230054 2.858650 6.497787 6.567949 4.215454 7.594714 7.630257 2.148901 1.105250 4.451237 6.791997 6.883065 8.587540 8.642395 1.755504 1.812372 0.000000 1.3455511 0.4917723 0.3609452 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 26424 LenC2= 4678 LenP2D= 16331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.83D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.658499517983 -643.935528520978 0.722970997005 -644.554028533953 -0.618500012974 -644.765439034280 -0.211410500327 -644.967198209937 -0.201759175657 -644.980961827187 -0.013763617250 -644.984301158419 -0.003339331232 -644.985536802752 -0.001235644333 -644.985760132275 -0.000223329523 -644.985800927033 -0.000040794758 -644.985805538785 -0.000004611752 -644.985749903698 0.000055635087 -644.985750002403 -0.000000098705 -644.985750083149 -0.000000080746 -644.985750135816 -0.000000052667 -644.985750162356 -0.000000026540 -644.985750163949 -0.000000001593 -644.985750164007 -0.000000000058 -644.985750164026 -0.000000000019 -644.985750164026 -0.000000000001 -644.985750164 20 6.429761149743e+02 -3.159856586919e+03 1.044407948005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.82402222e-01 2.80684386e+00 1.04785996e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.007679814 -0.057334341 0.000984239 -0.031167290 0.007705234 -0.048577076 0.006792752 -0.004373008 0.000463573 -0.014487089 -0.011032077 0.001704806 0.008771696 0.009033376 -0.000403619 -0.018441104 -0.008734092 -0.000237422 -0.006484748 0.013798306 0.005338250 0.002168697 0.015622805 -0.000033184 0.010085679 -0.001009475 0.000380294 0.023877216 0.021397915 -0.001097781 0.000305160 0.011190047 -0.000002958 0.010699078 -0.008853491 0.000231709 0.012480292 0.002397584 0.030771611 -0.010890995 0.000116478 -0.002583421 -0.005024915 0.006485434 -0.001460555 -0.002453695 0.006746777 -0.000235360 -0.005202146 -0.006642963 -0.000067765 0.003442392 0.004926414 -0.000011322 0.005770913 -0.001401487 0.000023757 0.003245409 -0.004644449 0.006603458 -0.005740701 0.001222730 0.000019836 0.004573584 0.003382283 0.008188929 0.057334341 0.013130860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.019217519410 -645.019248275505 -0.000030756096 -645.019247396527 0.000000878978 -645.019248595987 -0.000001199459 -645.019248655779 -0.000000059792 -645.019248672018 -0.000000016239 -645.019248673893 -0.000000001875 -645.019248674054 -0.000000000161 -645.019248674088 -0.000000000034 -645.019248674079 0.000000000008 -645.019248674 10 6.420127074489e+02 -3.136136093812e+03 1.033190436285e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794623 -18.743483 -14.081396 -14.016489 -10.025832 -10.013342 -10.008003 -9.990611 -9.942284 -9.940451 -9.939779 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0.820082 0.847945 0.866282 0.871039 0.902147 0.927947 0.937304 0.955153 0.966921 1.016827 1.023709 1.046440 1.049675 1.106277 1.116778 1.129669 1.148863 1.193575 1.262999 1.282044 1.370554 1.449331 1.461818 1.652527 1.702132 22.264490 22.377929 22.486129 22.532433 22.550755 22.560199 22.608917 22.647872 22.654834 22.748486 31.460835 31.539763 41.501947 41.561279 29.117040 29.117128 22.043557 22.044536 15.956204 15.954690 15.956149 15.954655 15.952779 15.954410 15.956164 15.955508 15.954497 15.954357 2.513857 2.297139 2.282552 2.074452 1.619310 1.700724 1.667284 1.570695 1.676641 1.667897 1.600693 1.670870 1.454138 1.586375 1.666522 1.442749 1.150322 1.545928 1.457800 1.262596 1.159178 1.950277 1.730164 1.776696 1.486311 1.459786 1.137339 1.617718 1.645937 1.455566 2.142544 1.299889 2.276858 1.759075 2.328801 1.979954 1.675504 1.598069 1.967471 1.966787 1.492690 1.384119 1.270843 2.076657 1.252872 1.351683 1.262081 1.813502 1.360245 1.464121 1.098027 1.871055 1.927205 1.485693 1.957331 1.815172 1.177416 1.254090 1.274958 1.388932 1.262624 1.778977 1.306174 1.656118 1.550588 1.364347 2.101594 1.323619 1.827478 2.096245 1.762283 1.456833 2.316738 1.420947 1.751803 2.692471 1.863826 2.103977 2.188085 1.485556 2.657604 2.036217 1.757204 2.739097 1.708703 1.960886 3.208738 2.594304 1.905997 2.442450 1.948789 2.993527 2.555602 2.294760 2.293746 2.626774 2.617377 2.550171 2.547624 2.438192 2.438989 2.543014 2.447295 2.722087 2.600300 2.688545 2.881068 2.889545 2.848231 2.831188 2.844993 2.918092 2.669681 2.845963 2.560388 2.846111 2.700415 2.667774 2.824971 2.811055 2.692397 2.700397 2.655940 3.741424 3.010380 4.195744 5.102038 5.185155 57.411280 57.420794 57.408193 57.395357 57.401333 57.402050 57.384579 57.397035 57.395377 57.382444 80.073399 80.069245 105.844099 105.843570 6.420127074489D+02 PT1758.700S Fri Jun 2 17:29:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.197793 -0.145111 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0.49447 0.52140 0.52568 0.53769 0.55485 0.57414 0.59795 0.60298 0.63382 0.66042 0.66154 0.67400 0.70473 0.74080 0.75994 0.79197 0.79264 0.80928 0.82008 0.84794 0.86628 0.87104 0.90215 0.92795 0.93730 0.95515 0.96692 1.01683 1.02371 1.04644 1.04967 1.10628 1.11678 1.12967 1.14886 1.19357 1.26300 1.28204 1.37055 1.44933 1.46182 1.65253 1.70213 22.26449 22.37793 22.48613 22.53243 22.55076 22.56020 22.60892 22.64787 22.65483 22.74849 31.46084 31.53976 41.50195 41.56128 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79462 -18.74348 -14.08140 -14.01649 -10.02583 -10.01334 -10.00800 -9.99061 -9.94228 -9.94045 -9.93978 -9.93113 -9.93027 -9.91201 -0.99310 -0.95673 -0.93243 -0.84580 -0.80308 -0.72680 -0.71135 -0.69877 -0.63391 -0.60694 -0.58900 -0.54090 -0.52521 -0.51430 -0.47768 -0.44215 -0.43881 -0.43131 -0.42515 -0.40935 -0.40276 -0.39535 -0.36698 -0.35979 -0.35489 -0.35165 -0.35015 -0.33117 -0.33013 -0.27916 -0.25603 -0.25298 -0.23448 -0.22274 -0.20527 -0.13519 -0.08877 -0.05873 -0.02772 0.02232 0.04801 0.07669 0.09798 0.10519 0.11268 0.11699 0.11955 0.13278 0.14329 0.16222 0.16619 0.17031 0.17658 0.19145 0.20627 0.20842 0.22321 0.22835 0.23405 0.24137 0.24725 0.26803 0.27493 0.28009 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6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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0.87557 0.12976 0.00869 0.28495 1.17436 0.81390 0.76449 0.31564 0.83115 0.93732 0.81261 -0.08075 -0.12957 0.16691 1.17431 0.81390 0.75112 0.47166 0.92539 0.88716 0.80795 0.01075 -0.11492 0.21243 1.17442 0.81407 0.77827 0.34507 0.89155 0.87547 0.78621 0.03673 0.10648 0.19916 1.17433 0.81410 0.74806 0.53949 0.91176 0.92050 0.79869 0.06732 0.17455 0.23877 1.17440 0.81399 0.75672 0.56833 0.90770 0.95289 0.74473 0.04179 0.16191 0.20037 1.17451 0.81395 0.78831 0.29164 0.86941 0.87138 0.75364 0.21303 0.08424 0.18586 1.17444 0.81413 0.76006 0.52811 0.92509 0.91737 0.75249 0.05075 0.04550 0.22354 1.17440 0.81415 0.75435 0.54266 0.94369 0.89750 0.76653 0.14586 -0.01286 0.21979 1.17470 0.81380 0.80161 0.33654 0.92530 0.85025 0.66465 0.08604 0.01910 0.14590 1.17416 0.81430 0.72889 0.71192 0.89357 0.92584 0.93090 0.17055 0.16676 0.21435 0.47566 0.17551 0.51296 0.24372 0.50835 0.21131 0.51446 0.24795 0.51433 0.24637 0.49837 0.23448 0.50570 0.24747 0.49820 0.23680 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.210878 -0.224593 -0.419425 0.022828 0.393955 0.060243 -0.007440 -0.387567 -0.322830 -0.045956 -0.191493 -0.246075 0.182103 -0.731244 0.348826 0.243317 0.280341 0.237587 0.239300 0.267158 0.246838 0.265005 0.00000 7.03262048e-01 1.63749797e+00 -5.20471121e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7875 4.1621 -1.3229 4.7189 -66.4547 -90.5874 -82.3543 7.0158 -3.3176 2.7382 13.3441 -10.7886 -2.5555 7.0158 -3.3176 2.7382 18.3367 -9.4589 -55.4023 29.2337 -36.8181 -16.2649 -14.0162 -12.0804 -39.2792 -7.3620 -2380.2233 -1018.8855 -211.8132 148.2050 81.3128 129.3055 111.2027 149.8323 98.7736 -652.7636 -498.5916 -206.8351 16.1294 43.1198 15.9938 0 -645.0192487 5.948E-9 5.066E-5 9.921003,-8.0210611,-1.8999419,5.2160442,-2.4665675,2.0357538 C01[X(C10H8N2O2)] 0.703262 1.637498 -0.5204711 @ -0.000029421 0.000059102 -0.000019848 -0.000009681 -0.000121684 0.000005095 0.000002567 -0.000023847 -0.000008516 -0.000144425 -0.000005327 -0.000026282 0.000021298 -0.000038355 -0.000045169 -0.000114645 -0.000063157 0.000022101 0.000057847 -0.000026215 0.000061631 0.000008131 0.000001441 -0.000008646 0.000065768 0.000031316 -0.000007349 0.000221237 0.000079833 0.000014786 -0.000033695 0.000016292 0.000006866 -0.000042808 -0.000045357 0.000009586 -0.000045933 0.000117762 -0.000062715 -0.000026425 0.000025109 0.000063043 0.000033962 0.000014175 0.000023889 0.000007546 -0.000013278 0.000001927 -0.000014309 0.000005328 0.000010298 -0.000006824 -0.000004398 -0.000003885 -0.000013735 0.000010680 0.000004230 0.000004152 0.000010576 -0.000029263 0.000035961 -0.000023046 -0.000005484 0.000023431 -0.000006948 -0.000006295 180.11919999999992 AuxInfo=1/0/N:14,12,11,9,8,13,6,5,7,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:22O1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s1s4s6;s8;s9s11;s2s7;s13;s3;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000063212 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,11,9,8,13,6,5,7,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:22O1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s1s4s6;s8;s9s11;s2s7;s13;s3;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5229.inp" -scrdir="/scratch/" chk=000063212-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000063212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000407 0.000083 0.051713 0.012610 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.815510e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 815.9137035931 156 368 156 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,12,11,9,8,13,6,5,7,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:22O1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s1s4s6;s8;s9s11;s2s7;s13;s3;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.898224 0.000000 4.093889 2.672580 0.000000 2.345974 3.589165 2.410222 0.000000 3.701382 4.070147 1.399654 2.873867 0.000000 2.423283 4.938457 2.415480 2.500461 1.429724 0.000000 3.527983 2.392147 1.381450 1.325606 2.416459 2.759534 0.000000 4.898967 4.922713 2.463374 4.292676 1.419092 2.478675 3.724035 0.000000 2.904095 6.315541 3.709752 3.806602 2.450647 1.417366 4.176897 2.842178 0.000000 1.263194 4.770963 2.830857 1.436432 2.541680 1.497330 2.378837 3.848304 2.533145 0.000000 5.129116 6.291763 3.729681 5.141461 2.434444 2.836678 4.850431 1.405426 2.449033 4.333987 0.000000 4.308677 6.891055 4.219731 4.951980 2.820911 2.451745 5.037247 2.457492 1.406047 3.824862 1.422304 0.000000 4.819735 1.265768 2.430490 2.474195 3.750290 4.276607 1.521283 4.889297 5.693301 3.793655 6.150430 6.492634 0.000000 5.072905 2.452139 3.800143 2.900174 4.999628 5.215200 2.588988 6.253026 6.607103 4.335974 7.433675 7.590764 1.504102 0.000000 5.116098 2.213551 1.028453 3.288658 2.141564 3.374542 2.055572 2.730558 4.579415 3.854117 4.121862 4.878450 2.492009 3.989396 0.000000 5.856232 4.740659 2.719668 4.922324 2.186311 3.470336 4.095606 1.095845 3.938017 4.726484 2.179408 3.454144 4.989928 6.450447 2.557177 0.000000 2.564345 7.064293 4.568213 4.127102 3.430678 2.154750 4.784263 3.936636 1.094829 2.706407 3.454935 2.191625 6.298491 7.021324 5.505656 5.032417 0.000000 6.203868 7.059308 4.622993 6.209113 3.427927 3.931902 5.832072 2.165867 3.438797 5.429220 1.095243 2.184171 7.052351 8.393992 4.848765 2.504733 4.361861 0.000000 4.981414 7.985644 5.314366 5.930431 3.915519 3.444157 6.104622 3.444054 2.173741 4.705153 2.183732 1.094643 7.573895 8.637998 5.960221 4.352761 2.536055 2.510535 0.000000 4.749402 3.184236 4.116922 2.811513 5.174888 5.196102 2.835657 6.484887 6.532300 4.168847 7.576146 7.601907 2.151106 1.104630 4.452677 6.788094 6.840773 8.572716 8.612278 0.000000 6.172079 2.595744 4.575999 3.984139 5.871385 6.226894 3.516191 7.035587 7.633220 5.420380 8.287549 8.553350 2.146393 1.099951 4.554275 7.097620 8.091908 9.198518 9.617847 1.815313 0.000000 4.804132 3.162856 4.128436 2.858491 5.194492 5.230054 2.858650 6.497787 6.567948 4.215454 7.594714 7.630257 2.148901 1.105250 4.451237 6.791997 6.883064 8.587540 8.642394 1.755504 1.812372 0.000000 C10H8N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:14,12,11,9,8,13,6,5,7,10,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1,14.1/rA:22O1O1NN2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3;s5;s3s4;s5;s6;s1s4s6;s8;s9s11;s2s7;s13;s3;s8;s9;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3455511 0.4917723 0.3609452 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= 5050 NPrTT= 26424 LenC2= 4678 LenP2D= 16331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.83D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.712489302011 -644.696464011994 0.016025290017 -644.598776818544 0.097687193450 -642.835201129874 1.763575688670 -642.835183664892 0.000017464982 -642.425804347218 0.409379317674 -643.180160414208 -0.754356066990 -629.077101189990 14.103059224219 -642.202908219632 -13.125807029643 -644.888185135150 -2.685276915518 -644.638429954391 0.249755180758 -644.932433488374 -0.294003533982 -645.011893936126 -0.079460447753 -645.017605453874 -0.005711517748 -645.019194836136 -0.001589382262 -645.019264279790 -0.000069443654 -645.019269011081 -0.000004731291 -645.019271293899 -0.000002282818 -645.019271637860 -0.000000343961 -645.019271677190 -0.000000039330 -645.019271691841 -0.000000014651 -645.019271693407 -0.000000001567 -645.019271693827 -0.000000000420 -645.019271693832 -0.000000000005 -645.019271693853 -0.000000000021 -645.019271694 25 6.420124841031e+02 -3.136135525136e+03 1.033190065746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 5.91D+02 1.36D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 2.54D+02 2.64D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 1.34D+00 1.24D-01. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 1.53D-03 3.69D-03. 56 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 3.92D-07 7.82D-05. 13 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 2.70D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 2.98D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.864 5.417 149.214 0.004 0.060 54.003 331.203 2.495 416.059 -0.096 0.179 82.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT891.300S Fri Jun 2 17:33:46 2017 -18.79463 -18.74349 -14.08141 -14.01649 -10.02583 -10.01335 -10.00800 -9.99062 -9.94229 -9.94046 -9.93979 -9.93114 -9.93028 -9.91201 -0.99311 -0.95674 -0.93244 -0.84581 -0.80309 -0.72680 -0.71136 -0.69877 -0.63391 -0.60695 -0.58900 -0.54091 -0.52522 -0.51430 -0.47769 -0.44215 -0.43881 -0.43131 -0.42515 -0.40935 -0.40277 -0.39536 -0.36698 -0.35979 -0.35489 -0.35165 -0.35016 -0.33117 -0.33014 -0.27916 -0.25603 -0.25298 -0.23448 -0.22274 -0.20528 -0.13519 -0.08877 -0.05873 -0.02773 0.02231 0.04799 0.07666 0.09797 0.10518 0.11267 0.11699 0.11954 0.13276 0.14328 0.16217 0.16619 0.17029 0.17655 0.19141 0.20625 0.20839 0.22310 0.22834 0.23404 0.24130 0.24718 0.26801 0.27482 0.28009 0.28412 0.29590 0.30154 0.31913 0.32351 0.33014 0.34088 0.35281 0.35427 0.36470 0.37123 0.38158 0.38374 0.39894 0.41370 0.41473 0.42685 0.45053 0.45323 0.45362 0.49312 0.49448 0.52140 0.52570 0.53768 0.55484 0.57413 0.59795 0.60302 0.63391 0.66040 0.66155 0.67400 0.70474 0.74076 0.75994 0.79195 0.79263 0.80927 0.82008 0.84793 0.86625 0.87100 0.90213 0.92791 0.93721 0.95511 0.96690 1.01678 1.02366 1.04642 1.04958 1.10626 1.11675 1.12964 1.14876 1.19358 1.26297 1.28201 1.37049 1.44935 1.46185 1.65255 1.70215 22.26448 22.37792 22.48612 22.53243 22.55075 22.56019 22.60892 22.64786 22.65482 22.74848 31.46082 31.53976 41.50195 41.56127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.210868 -0.224606 -0.419254 0.022914 0.393624 0.060479 -0.007653 -0.387535 -0.322687 -0.046143 -0.191478 -0.246079 0.182148 -0.731257 0.348836 0.243310 0.280336 0.237590 0.239318 0.267156 0.246838 0.265012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.210868 -0.224606 -0.070419 0.022914 0.393624 0.060479 -0.007653 -0.144225 -0.042351 -0.046143 0.046112 -0.006761 0.182148 0.047748 0.00000 -6.39844520e-01 -1.74268034e+00 5.91711164e-03 1.85863997e+02 5.41693192e+00 1.49214224e+02 3.70835841e-03 6.02722030e-02 5.40030597e+01 -0.0004 -0.0003 0.0007 4.9853 8.6865 11.8615 50.7860 70.6992 97.8298 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 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