Gaussian 09 GINC-KIMIK2074 CBGUSER 000270896 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.15519999999992 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:22N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;;s3;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8;s9;s10;s11s13;s12s14;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9577.inp" -scrdir="/scratch/" chk=000270896.chk nprocshared=4 mem=3GB #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 000270896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R24 R25 1 1 2 3 3 4 5 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 16 2 7 8 4 9 10 6 7 9 8 10 11 12 13 14 15 17 16 18 15 19 16 20 21 22 1.245 1.4385 1.4385 1.245 1.4385 1.4385 1.432 1.4166 1.4166 1.4166 1.4166 1.4018 1.4018 1.4018 1.4018 1.402 1.0926 1.402 1.0926 1.402 1.0926 1.402 1.0926 1.0928 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 4 3 6 6 7 5 5 8 1 1 5 2 2 6 3 3 5 4 4 6 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 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 15 15 15 16 16 16 7 8 9 10 7 9 9 8 10 10 5 11 11 6 12 12 5 13 13 6 14 14 15 17 17 16 18 18 15 19 19 16 20 20 13 21 21 14 22 22 122.7986 122.7987 122.7986 122.7987 118.953 118.9531 122.0938 118.9531 118.9532 122.0937 118.2483 123.2518 118.4999 118.2483 123.2518 118.4999 118.2483 123.2519 118.4999 118.2481 123.2519 118.5 119.2664 119.9007 120.833 119.2664 119.9006 120.833 119.2664 119.901 120.8326 119.2664 119.9009 120.8327 122.3736 118.8132 118.8132 122.3736 118.8134 118.813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 7 2 2 1 1 9 4 4 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 3 3 5 5 4 4 6 6 7 7 17 17 8 8 18 18 9 9 19 19 10 10 20 20 1 1 1 2 2 3 3 3 4 4 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 2 7 7 8 8 4 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 8 5 11 6 12 10 5 13 6 14 8 10 8 10 1 11 1 11 3 13 3 13 2 12 2 12 4 14 4 14 15 17 15 17 16 18 16 18 15 19 15 19 16 20 16 20 13 21 13 21 14 22 14 22 11 21 11 21 12 22 12 22 -0.0162 0.0115 -179.9959 0.011 -179.9952 0.0055 -0.0041 179.9982 -0.0027 179.9993 -0.0026 -179.9992 179.9994 0.0027 -0.0018 -179.9947 179.9963 0.0033 -0.0002 179.9977 -179.9982 -0.0003 -0.0013 -179.9953 179.9953 0.0012 -0.0015 179.9966 -179.9981 0.0 -179.9972 0.0057 -0.0046 179.9982 -179.9946 0.0035 -0.0009 179.9973 179.9964 -0.0012 -0.0013 -179.9989 179.9965 -0.0014 -0.0015 -179.9994 0.0031 -179.9987 -179.9998 -0.0016 -0.0006 179.9999 -179.9988 0.0018 -0.0001 -179.9982 179.9975 -0.0007 0.0019 -179.9986 179.9997 -0.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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= 5886 NPrTT= 31230 LenC2= 5508 LenP2D= 19488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01534 0.01658 0.01727 0.01786 0.01808 0.01809 0.01884 0.01923 0.01943 0.02062 0.02062 0.02063 0.02063 0.02063 0.02063 0.02064 0.02064 0.02093 0.02129 0.15768 0.16000 0.16000 0.16000 0.16000 0.16000 0.19955 0.22105 0.22204 0.23516 0.23577 0.24918 0.25000 0.25000 0.25000 0.25000 0.28284 0.34014 0.34488 0.34492 0.34511 0.34511 0.34511 0.34535 0.35855 0.37472 0.39410 0.39935 0.40568 0.40928 0.40957 0.43313 0.43419 0.44229 0.45178 0.45295 0.45295 0.45320 0.46680 0.60716 0.82656 RFO step: Lambda=-3.18493162D-05 EMin= 1.53424407D-02 1 2 0.00104886 0.00000087 0.00000046 0.00000014 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 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 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 D58 D59 D60 D61 D62 2.51967 2.70798 2.70798 2.51967 2.70798 2.70798 2.66724 2.69093 2.69093 2.69093 2.69093 2.67678 2.67678 2.67678 2.67678 2.68217 2.06829 2.68217 2.06829 2.68217 2.06829 2.68217 2.06829 2.06899 2.06899 2.09696 2.09696 2.09696 2.09696 2.06915 2.06915 2.14488 2.06915 2.06915 2.14488 2.11707 2.10346 2.06266 2.11707 2.10346 2.06266 2.11707 2.10346 2.06266 2.11707 2.10346 2.06266 2.08317 2.07913 2.12089 2.08317 2.07913 2.12089 2.08317 2.07913 2.12089 2.08317 2.07913 2.12089 2.12985 2.07667 2.07667 2.12985 2.07667 2.07667 -0.00008 0.00006 -3.14155 0.00006 -3.14154 0.00002 -0.00001 3.14157 -0.00003 3.14156 0.00002 3.14159 -3.14158 -0.00001 -0.00003 3.14158 3.14157 -0.00001 0.00001 -3.14157 3.14159 0.00001 -0.00004 3.14157 3.14158 0.00000 0.00002 -3.14157 3.14159 0.00000 -3.14157 0.00001 0.00001 3.14158 -3.14157 0.00001 0.00001 3.14159 3.14159 0.00001 -0.00002 3.14159 3.14159 0.00000 -0.00001 -3.14159 -0.00002 3.14158 -3.14159 0.00001 -0.00002 3.14158 3.14159 0.00000 0.00002 -3.14158 -3.14158 0.00000 0.00002 -3.14158 -3.14159 0.00000 -0.00005 -0.00152 -0.00151 -0.00005 -0.00152 -0.00151 -0.00090 0.00052 0.00052 0.00052 0.00052 -0.00010 -0.00010 -0.00010 -0.00010 -0.00054 -0.00002 -0.00054 -0.00002 -0.00054 -0.00002 -0.00054 -0.00002 -0.00002 -0.00002 0.00016 0.00016 0.00016 0.00016 -0.00009 -0.00009 0.00017 -0.00009 -0.00009 0.00017 -0.00008 0.00047 -0.00040 -0.00008 0.00047 -0.00040 -0.00008 0.00047 -0.00040 -0.00008 0.00047 -0.00040 0.00014 -0.00005 -0.00009 0.00014 -0.00005 -0.00009 0.00014 -0.00005 -0.00009 0.00014 -0.00005 -0.00009 0.00033 -0.00017 -0.00017 0.00033 -0.00017 -0.00017 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 0.00000 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 0.00403 -0.00309 -0.00309 0.00403 -0.00309 -0.00309 0.00078 0.00049 0.00049 0.00049 0.00049 0.00038 0.00038 0.00038 0.00038 -0.00077 -0.00012 -0.00077 -0.00012 -0.00077 -0.00012 -0.00077 -0.00012 -0.00011 -0.00011 0.00021 0.00021 0.00021 0.00021 0.00014 0.00014 -0.00028 0.00014 0.00014 -0.00028 -0.00035 0.00051 -0.00016 -0.00035 0.00051 -0.00016 -0.00035 0.00051 -0.00016 -0.00035 0.00051 -0.00016 0.00021 -0.00033 0.00012 0.00021 -0.00033 0.00012 0.00021 -0.00033 0.00012 0.00021 -0.00033 0.00012 0.00017 -0.00009 -0.00009 0.00017 -0.00009 -0.00009 -0.00011 0.00008 0.00004 0.00008 0.00005 0.00003 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00126 -0.00291 -0.00291 -0.00126 -0.00291 -0.00291 -0.00334 0.00165 0.00165 0.00165 0.00165 -0.00023 -0.00023 -0.00023 -0.00023 -0.00087 0.00005 -0.00087 0.00005 -0.00087 0.00005 -0.00087 0.00005 0.00004 0.00004 -0.00011 -0.00011 -0.00011 -0.00011 -0.00062 -0.00062 0.00124 -0.00062 -0.00062 0.00124 0.00073 0.00079 -0.00152 0.00073 0.00079 -0.00152 0.00073 0.00079 -0.00152 0.00073 0.00079 -0.00152 0.00042 -0.00010 -0.00032 0.00042 -0.00010 -0.00032 0.00042 -0.00010 -0.00032 0.00042 -0.00010 -0.00032 0.00094 -0.00047 -0.00047 0.00094 -0.00047 -0.00047 0.00025 -0.00020 -0.00012 -0.00020 -0.00014 -0.00008 0.00006 0.00007 0.00007 0.00007 -0.00002 -0.00001 -0.00002 0.00000 0.00008 0.00001 0.00007 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00008 0.00002 0.00006 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00007 -0.00004 0.00000 0.00003 -0.00007 -0.00004 -0.00002 0.00002 0.00003 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00003 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 -0.00005 -0.00004 -0.00001 0.00000 0.00277 -0.00600 -0.00600 0.00277 -0.00600 -0.00600 -0.00256 0.00214 0.00214 0.00214 0.00214 0.00015 0.00015 0.00015 0.00015 -0.00164 -0.00007 -0.00164 -0.00007 -0.00164 -0.00007 -0.00164 -0.00007 -0.00007 -0.00007 0.00010 0.00010 0.00010 0.00010 -0.00048 -0.00048 0.00096 -0.00048 -0.00048 0.00096 0.00038 0.00130 -0.00168 0.00038 0.00130 -0.00168 0.00038 0.00130 -0.00168 0.00038 0.00130 -0.00168 0.00064 -0.00043 -0.00020 0.00064 -0.00043 -0.00020 0.00064 -0.00043 -0.00020 0.00064 -0.00043 -0.00020 0.00112 -0.00056 -0.00056 0.00112 -0.00056 -0.00056 0.00015 -0.00012 -0.00009 -0.00012 -0.00009 -0.00005 0.00003 0.00005 0.00005 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00005 0.00002 0.00004 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00006 0.00003 0.00003 0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00005 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00004 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 2.52244 2.70198 2.70198 2.52244 2.70198 2.70198 2.66468 2.69307 2.69307 2.69307 2.69307 2.67693 2.67693 2.67693 2.67693 2.68053 2.06822 2.68053 2.06822 2.68053 2.06822 2.68053 2.06822 2.06891 2.06891 2.09707 2.09707 2.09707 2.09707 2.06868 2.06868 2.14583 2.06868 2.06868 2.14583 2.11744 2.10476 2.06098 2.11744 2.10476 2.06098 2.11744 2.10476 2.06098 2.11744 2.10476 2.06098 2.08381 2.07869 2.12069 2.08381 2.07869 2.12069 2.08381 2.07869 2.12069 2.08381 2.07869 2.12069 2.13097 2.07611 2.07611 2.13097 2.07611 2.07611 0.00007 -0.00005 3.14155 -0.00005 3.14155 -0.00002 0.00002 -3.14157 0.00002 -3.14157 0.00000 3.14159 3.14159 0.00000 0.00002 -3.14158 -3.14157 0.00001 0.00000 3.14158 3.14159 -0.00001 0.00002 -3.14159 -3.14157 0.00001 0.00000 3.14158 3.14159 -0.00001 3.14157 -0.00001 -0.00001 -3.14159 3.14157 -0.00001 -0.00001 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00001 -3.14159 0.00001 -3.14158 3.14159 0.00000 0.00001 -3.14158 3.14159 -0.00001 -0.00002 3.14158 3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001515 0.000338 0.003436 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.665465e-05 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 1 1 2 3 3 4 5 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 16 2 7 8 4 9 10 6 7 9 8 10 11 12 13 14 15 17 16 18 15 19 16 20 21 22 1.3334 1.433 1.433 1.3334 1.433 1.433 1.4114 1.424 1.424 1.424 1.424 1.4165 1.4165 1.4165 1.4165 1.4193 1.0945 1.4193 1.0945 1.4193 1.0945 1.4193 1.0945 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = 0.0|-DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = -0.0009|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-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 A38 A39 A40 2 1 4 3 6 6 7 5 5 8 1 1 5 2 2 6 3 3 5 4 4 6 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 2 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 15 15 15 16 16 16 7 8 9 10 7 9 9 8 10 10 5 11 11 6 12 12 5 13 13 6 14 14 15 17 17 16 18 18 15 19 19 16 20 20 13 21 21 14 22 22 120.1471 120.1471 120.1471 120.1471 118.5538 118.5538 122.8924 118.5538 118.5538 122.8924 121.2991 120.5195 118.1814 121.2991 120.5195 118.1814 121.2991 120.5195 118.1814 121.2991 120.5195 118.1814 119.3567 119.1252 121.518 119.3567 119.1252 121.518 119.3567 119.1252 121.5181 119.3567 119.1252 121.518 122.0313 118.9844 118.9844 122.0313 118.9843 118.9844 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002 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 D58 D59 D60 D61 7 2 2 1 1 9 4 4 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 1 1 5 5 2 2 6 6 3 3 5 5 4 4 6 6 7 7 17 17 8 8 18 18 9 9 19 19 10 10 20 1 1 1 2 2 3 3 3 4 4 5 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 2 7 7 8 8 4 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 8 5 11 6 12 10 5 13 6 14 8 10 8 10 1 11 1 11 3 13 3 13 2 12 2 12 4 14 4 14 15 17 15 17 16 18 16 18 15 19 15 19 16 20 16 20 13 21 13 21 14 22 14 22 11 21 11 21 12 22 12 -0.0043 0.0035 180.0025 0.0037 180.003 0.0013 -0.0008 -180.0015 -0.0016 -180.0018 0.0013 179.9999 180.0007 -0.0006 -0.0019 -180.0009 -180.0013 -0.0003 0.0004 180.0011 179.9998 0.0005 -0.0021 -180.0014 -180.0007 0.0 0.0012 180.0014 179.9998 0.0 180.0015 0.0004 0.0005 -180.0006 180.0011 0.0005 0.0004 -180.0002 -180.0002 0.0004 -0.0009 -180.0003 -180.0003 0.0003 -0.0005 -179.9999 -0.0009 -180.0006 180.0002 0.0005 -0.0009 -180.0008 179.9997 -0.0001 0.0011 180.0008 180.0005 0.0002 0.0009 180.0008 180.0004 -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|-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 0 200.15519999999992 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:22N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;;s3;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8;s9;s10;s11s13;s12s14;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.244991 0.000000 4.897467 5.053235 0.000000 5.053236 4.897466 1.244997 0.000000 2.450517 2.790667 2.450518 2.790670 0.000000 2.790667 2.450516 2.790670 2.450518 1.431971 0.000000 1.438543 2.357903 3.769677 4.207230 1.416572 2.453807 0.000000 2.357903 1.438542 4.207229 3.769676 2.453807 1.416572 2.803475 0.000000 3.769676 4.207227 1.438543 2.357908 1.416573 2.453809 2.479048 3.742347 0.000000 4.207228 3.769675 2.357910 1.438545 2.453811 1.416574 3.742349 2.479047 2.803482 0.000000 2.499192 3.636847 4.275327 5.025848 2.422154 3.727725 1.401820 4.205265 2.838275 4.875962 0.000000 3.636847 2.499191 5.025848 4.275326 3.727725 2.422155 4.205266 1.401820 4.875960 2.838273 5.607027 0.000000 4.275325 5.025843 2.499192 3.636852 2.422153 3.727724 2.838274 4.875957 1.401818 4.205271 2.456872 6.121681 0.000000 5.025843 4.275324 3.636853 2.499193 3.727725 2.422154 4.875958 2.838273 4.205269 1.401817 6.121682 2.456871 5.607029 0.000000 3.762600 4.777065 3.762602 4.777072 2.763235 4.195206 2.419163 5.035888 2.419164 5.035894 1.402010 6.401703 1.402012 6.401705 0.000000 4.777065 3.762598 4.777073 3.762604 4.195207 2.763236 5.035888 2.419162 5.035892 2.419163 6.401703 1.402008 6.401705 1.402013 6.958442 0.000000 2.747208 3.987816 5.367935 6.096745 3.417944 4.614406 2.164712 4.847781 3.930827 5.853756 1.092622 6.230918 3.444263 7.035161 2.174794 7.171472 0.000000 3.987814 2.747206 6.096744 5.367934 4.614406 3.417944 4.847780 2.164712 5.853753 3.930826 6.230917 1.092622 7.035159 3.444262 7.171471 2.174793 6.711313 0.000000 5.367934 6.096741 2.747213 3.987827 3.417945 4.614410 3.930827 5.853754 2.164714 4.847792 3.444261 7.035164 1.092622 6.230927 2.174793 7.171480 4.342562 7.993727 0.000000 6.096741 5.367932 3.987827 2.747213 4.614410 3.417946 5.853755 3.930826 4.847789 2.164712 7.035164 3.444261 6.230926 1.092622 7.171479 2.174795 7.993728 4.342562 6.711329 0.000000 4.647065 5.742779 4.647066 5.742785 3.856058 5.288029 3.404006 6.101022 3.404005 6.101028 2.153312 7.477158 2.153313 7.477160 1.092823 8.051265 2.488787 8.219665 2.488782 8.219673 0.000000 5.742780 4.647064 5.742786 4.647066 5.288030 3.856059 6.101023 3.404006 6.101026 3.404004 7.477159 2.153312 7.477160 2.153312 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150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -14.05714 -14.05714 -14.05689 -14.05689 -9.96676 -9.96676 -9.96676 -9.96673 -9.95631 -9.95606 -9.94379 -9.94376 -9.94374 -9.94374 -9.94231 -9.94231 -0.99693 -0.99313 -0.83497 -0.82846 -0.76472 -0.75502 -0.72518 -0.72304 -0.63930 -0.63439 -0.62096 -0.61464 -0.54697 -0.53991 -0.49799 -0.49475 -0.48133 -0.45825 -0.45210 -0.43630 -0.43256 -0.41446 -0.40102 -0.36958 -0.36860 -0.36763 -0.36269 -0.35952 -0.33715 -0.29851 -0.29697 -0.29467 -0.29335 -0.25449 -0.24316 -0.19451 -0.16468 -0.13378 -0.09709 -0.09405 -0.06240 -0.02483 0.00922 0.06228 0.07920 0.08594 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|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 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 1.15994 0.82996 0.91048 0.78733 0.94173 1.12537 0.80308 -0.01813 0.26140 0.25145 1.15994 0.82996 0.91048 0.78733 0.94173 1.12537 0.80308 -0.01813 0.26140 0.25145 1.15994 0.82996 0.91048 0.78733 0.94173 1.12536 0.80308 -0.01813 0.26140 0.25145 1.15994 0.82996 0.91048 0.78733 0.94172 1.12537 0.80308 -0.01813 0.26140 0.25145 1.17423 0.81367 0.75255 0.41735 0.93909 0.94126 0.76951 -0.10545 -0.12600 0.21746 1.17423 0.81367 0.75255 0.41735 0.93909 0.94126 0.76951 -0.10545 -0.12599 0.21746 1.17433 0.81378 0.76226 0.40212 0.93455 0.86782 0.79856 -0.05077 0.10509 0.21750 1.17433 0.81378 0.76226 0.40212 0.93455 0.86782 0.79856 -0.05077 0.10509 0.21750 1.17433 0.81378 0.76226 0.40212 0.93455 0.86782 0.79856 -0.05077 0.10509 0.21750 1.17433 0.81378 0.76226 0.40212 0.93455 0.86782 0.79856 -0.05077 0.10509 0.21750 1.17439 0.81399 0.75806 0.55774 0.92741 0.95730 0.72990 0.09436 0.10678 0.21162 1.17439 0.81399 0.75806 0.55774 0.92741 0.95730 0.72990 0.09437 0.10678 0.21162 1.17439 0.81399 0.75806 0.55774 0.92741 0.95730 0.72990 0.09436 0.10678 0.21162 1.17439 0.81399 0.75806 0.55774 0.92741 0.95730 0.72990 0.09436 0.10678 0.21162 1.17439 0.81413 0.75715 0.52444 0.95485 0.91413 0.74989 0.13442 -0.09427 0.23894 1.17439 0.81413 0.75715 0.52444 0.95485 0.91413 0.74989 0.13442 -0.09427 0.23894 0.51027 0.22133 0.51027 0.22133 0.51027 0.22133 0.51027 0.22133 0.51484 0.24144 0.51484 0.24144 0.0000 0.0000 0.0000 0.0000 -62.9196 -112.2145 -91.9644 0.0006 -0.0002 -0.0001 26.1132 -23.1817 -2.9315 0.0006 -0.0002 -0.0001 0.0000 0.0021 -0.0055 0.0000 0.0002 -0.0005 0.0000 0.0005 -0.0019 -0.0002 -1959.5837 -1660.5615 -96.2632 -0.0028 -0.0117 -0.0003 -0.0041 -0.0050 -0.0021 -562.6170 -471.7847 -243.6629 -0.0002 -0.0003 -0.0025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:22N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;;s3;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8;s9;s10;s11s13;s12s14;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.333351 0.000000 4.979901 5.155311 0.000000 5.155311 4.979901 1.333351 0.000000 2.490257 2.843119 2.490256 2.843119 0.000000 2.843119 2.490256 2.843119 2.490256 1.411444 0.000000 1.433002 2.398021 3.809330 4.267084 1.423979 2.437469 0.000000 2.398021 1.433002 4.267084 3.809330 2.437469 1.423979 2.772722 0.000000 3.809331 4.267085 1.433002 2.398021 1.423979 2.437469 2.501557 3.734404 0.000000 4.267084 3.809330 2.398021 1.433001 2.437469 1.423979 3.734403 2.501557 2.772721 0.000000 2.474180 3.687256 4.299695 5.095260 2.437074 3.721744 1.416490 4.189192 2.866736 4.874531 0.000000 3.687256 2.474180 5.095259 4.299695 3.721744 2.437074 4.189192 1.416490 4.874531 2.866736 5.605642 0.000000 4.299696 5.095260 2.474180 3.687256 2.437074 3.721744 2.866736 4.874532 1.416491 4.189192 2.483145 6.131006 0.000000 5.095259 4.299695 3.687256 2.474180 3.721744 2.437074 4.874531 2.866735 4.189192 1.416490 6.131006 2.483145 5.605642 0.000000 3.764886 4.845899 3.764885 4.845899 2.784871 4.196315 2.447905 5.034791 2.447905 5.034791 1.419342 6.414715 1.419342 6.414714 0.000000 4.845898 3.764885 4.845898 3.764885 4.196314 2.784871 5.034791 2.447905 5.034791 2.447905 6.414714 1.419342 6.414714 1.419342 6.981186 0.000000 2.691361 4.019308 5.394177 6.165109 3.429731 4.603955 2.171065 4.821300 3.961227 5.850019 1.094493 6.217963 3.477774 7.039891 2.199237 7.176016 0.000000 4.019307 2.691360 6.165108 5.394177 4.603954 3.429731 4.821299 2.171065 5.850019 3.961227 6.217963 1.094493 7.039891 3.477774 7.176016 2.199237 6.683472 0.000000 5.394178 6.165109 2.691360 4.019307 3.429731 4.603954 3.961227 5.850019 2.171065 4.821299 3.477775 7.039891 1.094493 6.217963 2.199237 7.176015 4.388387 7.995419 0.000000 6.165108 5.394177 4.019307 2.691360 4.603954 3.429731 5.850019 3.961227 4.821299 2.171065 7.039891 3.477774 6.217963 1.094493 7.176015 2.199237 7.995419 4.388386 6.683471 0.000000 4.642916 5.812462 4.642916 5.812461 3.879731 5.291175 3.434914 6.101394 3.434914 6.101393 2.172390 7.491869 2.172390 7.491869 1.094860 8.076046 2.522165 8.225254 2.522165 8.225254 0.000000 5.812461 4.642915 5.812461 4.642915 5.291174 3.879731 6.101393 3.434914 6.101393 3.434914 7.491868 2.172390 7.491869 2.172390 8.076045 1.094860 8.225254 2.522165 8.225254 2.522165 9.170905 0.000000 0.9798684 0.5704023 0.3605301 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= 170 170 170 170 170 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 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= 5886 NPrTT= 31230 LenC2= 5494 LenP2D= 19440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.16D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -678.776187280079 -678.821150895605 -0.044963615526 -678.884039325691 -0.062888430087 -678.904272251942 -0.020232926251 -678.913465790774 -0.009193538832 -678.913792476704 -0.000326685930 -678.913819119648 -0.000026642944 -678.913825867631 -0.000006747983 -678.913686017335 0.000139850295 -678.913686424074 -0.000000406739 -678.913686386934 0.000000037140 -678.913686469106 -0.000000082172 -678.913686470400 -0.000000001294 -678.913686470460 -0.000000000060 -678.913686470488 -0.000000000028 -678.913686470464 0.000000000024 -678.913686470 16 6.764329089966e+02 -3.535666270064e+03 1.201808180658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.90081662e-07 6.31415260e-06 1.75093311e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.092510574 0.010275105 0.000016105 -0.092510706 0.010273450 -0.000016037 0.092501899 -0.010272370 0.000006663 -0.092502417 -0.010274542 -0.000006566 -0.005936821 -0.000000265 0.000001620 0.005936004 -0.000000538 0.000000463 -0.016528451 -0.003994278 -0.000018825 0.016528412 -0.003993891 0.000014616 -0.016530228 0.003993438 -0.000003171 0.016532504 0.003993774 0.000002073 0.001839916 0.013759293 0.000005902 -0.001839746 0.013760187 0.000002074 0.001842690 -0.013758068 -0.000001933 -0.001843034 -0.013757913 0.000002208 0.013051360 -0.000000958 -0.000000998 -0.013051751 -0.000002930 -0.000003711 -0.000406889 0.001936168 -0.000001404 0.000406778 0.001936347 -0.000000316 -0.000407380 -0.001936208 0.000000738 0.000407284 -0.001936044 -0.000000009 0.001454411 0.000000037 0.000000465 -0.001454410 0.000000208 0.000000042 0.092510706 0.023680495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -678.930998333431 -678.931148728011 -0.000150394581 -678.931133472347 0.000015255664 -678.931154057349 -0.000020585002 -678.931154668758 -0.000000611409 -678.931154711541 -0.000000042782 -678.931154716379 -0.000000004838 -678.931154716579 -0.000000000201 -678.931154716648 -0.000000000069 -678.931154716688 -0.000000000039 -678.931154716692 -0.000000000005 -678.931154717 11 6.757222248452e+02 -3.518758801762e+03 1.193812073570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -14.061993 -14.061992 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0.23487 0.00000 -0.40513 -0.00061 0.71255 0.00000 0.00000 -0.29537 -0.43221 0.67566 0.00000 -0.80381 0.00000 0.24122 0.00000 0.00005 0.00000 0.00017 0.74471 0.17022 -0.00018 0.00012 0.31629 -0.00002 0.00000 -0.00002 0.00000 -1.96146 -0.00024 1.78855 -0.34352 -0.00001 0.00000 -0.00002 -0.00023 -0.33529 -0.72311 0.00000 0.00001 0.66453 0.00001 0.06253 -0.00009 -1.06304 -0.00014 1.47822 -0.00032 0.00000 -0.00003 0.00000 0.00000 -0.00017 -0.00129 0.94689 -2.25963 -0.20594 0.47149 0.00001 2.15500 0.00000 0.00000 0.00000 -0.67726 0.00000 0.00007 0.97070 0.00000 0.00000 0.00004 -0.46242 0.40689 -1.17118 0.00000 0.00001 -1.26025 0.37311 0.46663 0.00000 -0.64205 0.64019 2.16432 0.00000 2.68137 0.00000 0.00000 0.00000 -0.81033 -1.74587 0.00000 -1.89005 2.15600 -0.33529 0.00000 -0.06970 -0.03931 -0.07526 0.00000 0.06307 0.00000 0.00133 0.00000 0.00000 0.07512 -0.05311 -0.04223 -0.04885 0.00000 0.00000 0.07454 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|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 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 1.16013 0.82982 0.91947 0.82955 0.90614 1.09832 0.79388 0.01621 0.25626 0.26827 1.16013 0.82982 0.91947 0.82955 0.90614 1.09831 0.79388 0.01621 0.25626 0.26827 1.16013 0.82982 0.91947 0.82955 0.90614 1.09831 0.79388 0.01621 0.25626 0.26827 1.16013 0.82982 0.91947 0.82955 0.90614 1.09832 0.79388 0.01621 0.25626 0.26827 1.17424 0.81366 0.75382 0.41082 0.94469 0.93528 0.76947 -0.10903 -0.16522 0.20978 1.17424 0.81366 0.75382 0.41082 0.94469 0.93528 0.76947 -0.10903 -0.16522 0.20978 1.17435 0.81378 0.76205 0.41582 0.93093 0.86735 0.79425 -0.04214 0.08945 0.22187 1.17435 0.81378 0.76205 0.41582 0.93093 0.86735 0.79425 -0.04214 0.08945 0.22187 1.17435 0.81378 0.76205 0.41582 0.93093 0.86735 0.79425 -0.04214 0.08945 0.22187 1.17435 0.81378 0.76205 0.41582 0.93093 0.86735 0.79425 -0.04214 0.08946 0.22187 1.17442 0.81400 0.75845 0.57189 0.92026 0.95239 0.72320 0.08905 0.10251 0.21583 1.17442 0.81400 0.75845 0.57189 0.92026 0.95239 0.72320 0.08905 0.10251 0.21583 1.17442 0.81400 0.75845 0.57189 0.92026 0.95239 0.72320 0.08905 0.10251 0.21583 1.17442 0.81400 0.75845 0.57189 0.92026 0.95239 0.72320 0.08905 0.10251 0.21583 1.17442 0.81415 0.75708 0.53702 0.95103 0.90505 0.74417 0.13497 -0.07404 0.24200 1.17442 0.81415 0.75708 0.53702 0.95103 0.90505 0.74417 0.13497 -0.07404 0.24200 0.50903 0.22282 0.50903 0.22282 0.50903 0.22282 0.50903 0.22282 0.51347 0.24394 0.51347 0.24394 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 N N N N C C C C C C C C C C C C H H H H H H -0.078034 -0.078034 -0.078034 -0.078034 0.262487 0.262487 -0.027720 -0.027720 -0.027720 -0.027721 -0.322003 -0.322004 -0.322003 -0.322004 -0.185841 -0.185841 0.268143 0.268143 0.268143 0.268143 0.242584 0.242584 0.00000 1.08999521e-07 1.58582727e-07 -7.84091462e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -62.8329 -113.0406 -92.6484 0.0006 0.0001 -0.0001 26.6744 -23.5333 -3.1411 0.0006 0.0001 -0.0001 0.0000 0.0015 -0.0067 0.0000 0.0003 -0.0019 0.0000 0.0004 -0.0029 0.0001 -1961.1294 -1713.8646 -97.6170 -0.0028 -0.0003 0.0000 -0.0029 0.0007 -0.0021 -570.4036 -475.0036 -253.1348 -0.0005 0.0015 -0.0025 0 -678.9311547 1.979E-9 7.649E-4 19.8317922,-17.4964288,-2.3353634,0.0004134,0.000042,-0.0000455 C01 [X(C12H6N4)] 0.0000001 0.0000002 -0.0000078 @ 0.000485948 -0.001442158 0.000007285 -0.000485821 -0.001442144 -0.000007218 0.000485882 0.001442108 0.000002225 -0.000485766 0.001442066 -0.000002467 -0.001024092 -0.000000012 0.000002356 0.001024224 0.000000027 -0.000003052 -0.000369825 0.002399328 -0.000003221 0.000369770 0.002399288 0.000003176 -0.000369679 -0.002399256 0.000001200 0.000369612 -0.002399239 -0.000000201 0.000241997 -0.000794408 -0.000002438 -0.000242059 -0.000794402 0.000002052 0.000241871 0.000794359 -0.000001909 -0.000241921 0.000794276 0.000001764 -0.000678995 0.000000031 0.000001555 0.000678911 0.000000140 -0.000001142 0.000006868 -0.000026996 0.000000203 -0.000006900 -0.000026968 0.000000079 0.000006912 0.000027018 -0.000000179 -0.000006903 0.000026954 0.000000085 -0.000022308 0.000000009 0.000000384 0.000022274 -0.000000020 -0.000000539 200.15519999999992 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:22N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;;s3;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8;s9;s10;s11s13;s12s14;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000270896 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H6N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:22N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;;s3;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8;s9;s10;s11s13;s12s14;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10594.inp" -scrdir="/scratch/" chk=000270896-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 000270896 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.002400 0.000765 0.003880 0.001770 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.419938e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.2933591894 172 408 172 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 200.15519999999992 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:22N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;;s3;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8;s9;s10;s11s13;s12s14;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.333352 0.000000 4.979900 5.155311 0.000000 5.155311 4.979900 1.333351 0.000000 2.490257 2.843120 2.490256 2.843119 0.000000 2.843119 2.490256 2.843119 2.490257 1.411444 0.000000 1.433002 2.398022 3.809330 4.267084 1.423979 2.437469 0.000000 2.398022 1.433002 4.267084 3.809330 2.437470 1.423978 2.772722 0.000000 3.809330 4.267084 1.433002 2.398022 1.423978 2.437470 2.501556 3.734404 0.000000 4.267084 3.809330 2.398021 1.433002 2.437469 1.423979 3.734404 2.501556 2.772722 0.000000 2.474180 3.687257 4.299695 5.095260 2.437074 3.721744 1.416491 4.189193 2.866735 4.874532 0.000000 3.687256 2.474179 5.095259 4.299695 3.721744 2.437073 4.189192 1.416490 4.874532 2.866735 5.605643 0.000000 4.299695 5.095260 2.474180 3.687256 2.437073 3.721744 2.866735 4.874532 1.416490 4.189192 2.483145 6.131006 0.000000 5.095259 4.299694 3.687255 2.474179 3.721743 2.437073 4.874531 2.866735 4.189192 1.416490 6.131006 2.483145 5.605642 0.000000 3.764885 4.845899 3.764885 4.845899 2.784871 4.196315 2.447905 5.034792 2.447905 5.034791 1.419342 6.414715 1.419342 6.414714 0.000000 4.845899 3.764884 4.845898 3.764885 4.196315 2.784871 5.034791 2.447905 5.034792 2.447905 6.414715 1.419342 6.414715 1.419343 6.981186 0.000000 2.691361 4.019309 5.394177 6.165109 3.429731 4.603955 2.171066 4.821301 3.961227 5.850020 1.094493 6.217964 3.477775 7.039891 2.199237 7.176016 0.000000 4.019308 2.691359 6.165108 5.394177 4.603955 3.429731 4.821300 2.171065 5.850019 3.961227 6.217964 1.094493 7.039891 3.477775 7.176016 2.199237 6.683472 0.000000 5.394177 6.165109 2.691360 4.019308 3.429731 4.603955 3.961227 5.850019 2.171065 4.821300 3.477775 7.039891 1.094493 6.217963 2.199237 7.176016 4.388387 7.995419 0.000000 6.165108 5.394176 4.019307 2.691360 4.603954 3.429731 5.850019 3.961227 4.821300 2.171065 7.039891 3.477775 6.217963 1.094493 7.176015 2.199237 7.995419 4.388387 6.683471 0.000000 4.642916 5.812462 4.642916 5.812461 3.879731 5.291175 3.434914 6.101394 3.434914 6.101394 2.172390 7.491869 2.172390 7.491868 1.094860 8.076046 2.522165 8.225254 2.522165 8.225254 0.000000 5.812462 4.642915 5.812461 4.642916 5.291175 3.879731 6.101394 3.434914 6.101394 3.434914 7.491869 2.172390 7.491869 2.172390 8.076046 1.094860 8.225255 2.522166 8.225254 2.522165 9.170906 0.000000 C12H6N4 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 0 200.15519999999992 AuxInfo=1/0/N:15,16,11,13,12,14,7,9,8,10,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:22N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:s1;;s3;;s5;s1s5;s2s6;s3s5;s4s6;s7;s8;s9;s10;s11s13;s12s14;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9798686 0.5704023 0.3605301 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= 5886 NPrTT= 31230 LenC2= 5494 LenP2D= 19440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.16D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -678.795406294919 -678.834510692846 -0.039104397927 -678.893456818493 -0.058946125647 -678.606544447008 0.286912371485 -678.903914714965 -0.297370267957 -678.931204763448 -0.027290048483 -678.931338405122 -0.000133641674 -678.931345907460 -0.000007502338 -678.931154180755 0.000191726704 -678.931154672416 -0.000000491660 -678.931154616854 0.000000055561 -678.931154709267 -0.000000092413 -678.931154711571 -0.000000002304 -678.931154711806 -0.000000000235 -678.931154711895 -0.000000000089 -678.931154711911 -0.000000000016 -678.931154712 16 6.757222250395e+02 -3.518758826155e+03 1.193812087214e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280415. 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= 14878 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= 9.14D-15 1.45D-09 XBig12= 1.39D+03 3.21D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.14D-15 1.45D-09 XBig12= 4.16D+02 4.80D+00. 66 vectors produced by pass 2 Test12= 9.14D-15 1.45D-09 XBig12= 3.23D+00 2.91D-01. 66 vectors produced by pass 3 Test12= 9.14D-15 1.45D-09 XBig12= 2.67D-03 8.17D-03. 62 vectors produced by pass 4 Test12= 9.14D-15 1.45D-09 XBig12= 1.23D-06 1.69D-04. 21 vectors produced by pass 5 Test12= 9.14D-15 1.45D-09 XBig12= 1.81D-10 2.65D-06. 2 vectors produced by pass 6 Test12= 9.14D-15 1.45D-09 XBig12= 7.08D-14 5.06D-08. 1 vectors produced by pass 7 Test12= 9.14D-15 1.45D-09 XBig12= 2.54D-16 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.37D-15 Solved reduced A of dimension 350 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.944 0.000 168.798 0.000 0.000 59.390 720.732 0.000 448.961 -0.001 -0.001 95.908 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.800S 2018-03-16T11:33:55.000+01:00 -14.06199 -14.06199 -14.06190 -14.06190 -9.97190 -9.97190 -9.97190 -9.97187 -9.96067 -9.96037 -9.94777 -9.94775 -9.94769 -9.94769 -9.94712 -9.94712 -0.96253 -0.95602 -0.82688 -0.82603 -0.77032 -0.75399 -0.72364 -0.71668 -0.64139 -0.63948 -0.61963 -0.60613 -0.53891 -0.53635 -0.50228 -0.49868 -0.47996 -0.45125 -0.44912 -0.43015 -0.42982 -0.41510 -0.38572 -0.37071 -0.36867 -0.36677 -0.36432 -0.35693 -0.32356 -0.29713 -0.29634 -0.28732 -0.28593 -0.25569 -0.23695 -0.21727 -0.18962 -0.14344 -0.11250 -0.09574 -0.06522 -0.03027 -0.00458 0.05466 0.07780 0.08342 0.11093 0.11271 0.11472 0.12794 0.13166 0.13297 0.13893 0.15252 0.16914 0.17869 0.17900 0.19130 0.20731 0.21066 0.22048 0.22333 0.23039 0.23905 0.25607 0.25796 0.28489 0.28494 0.29401 0.29626 0.29885 0.31730 0.31739 0.32285 0.33470 0.33475 0.33542 0.34866 0.35158 0.35314 0.35449 0.37719 0.37760 0.39271 0.40655 0.41112 0.41234 0.41445 0.41952 0.45985 0.46420 0.46430 0.47032 0.47389 0.50129 0.52533 0.53026 0.53879 0.55873 0.56286 0.56423 0.56937 0.58444 0.58819 0.59801 0.60650 0.61844 0.65165 0.65814 0.66098 0.69668 0.74539 0.77646 0.77895 0.81137 0.84392 0.84411 0.89404 0.91070 0.91843 0.92885 0.93119 0.97463 0.97853 1.00080 1.05297 1.06196 1.10609 1.10857 1.14303 1.16837 1.20297 1.24778 1.25806 1.31982 1.37150 1.40302 1.42417 1.51203 1.51563 22.20362 22.43708 22.50194 22.55667 22.56571 22.57153 22.60771 22.64062 22.66272 22.70951 22.73436 22.80061 31.41633 31.42636 31.55506 31.55952 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 N N N N C C C C C C C C C C C C H H H H H H -0.078034 -0.078034 -0.078034 -0.078033 0.262487 0.262487 -0.027721 -0.027720 -0.027719 -0.027720 -0.322003 -0.322004 -0.322004 -0.322003 -0.185841 -0.185841 0.268143 0.268143 0.268143 0.268142 0.242584 0.242584 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 N N N N C C C C C C C C C C C C -0.078034 -0.078034 -0.078034 -0.078033 0.262487 0.262487 -0.027721 -0.027720 -0.027719 -0.027720 -0.053861 -0.053861 -0.053861 -0.053861 0.056743 0.056743 0.00000 -6.14670354e-07 -1.68356721e-06 7.97901380e-06 2.62943997e+02 -9.97410846e-07 1.68797579e+02 2.45427809e-05 -3.42509116e-04 5.93898301e+01 -12.4292 -0.0010 0.0003 0.0006 4.9456 14.4093 92.7940 162.5586 195.9024 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 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 92.7940 162.5586 195.9024 241.4393 266.8485 343.9458 418.7482 424.5093 462.5093 474.9581 476.2608 483.7177 502.5356 520.3255 549.8015 555.6406 593.7329 690.4891 709.9016 717.7893 748.6046 788.0730 791.4211 812.3334 814.2960 846.9306 924.1425 941.0007 941.4494 996.7653 999.5865 1000.7856 1013.4624 1038.2110 1062.5452 1129.0786 1148.2227 1169.6078 1170.4438 1209.9712 1212.0647 1223.9024 1250.9830 1327.6456 1404.6053 1409.1226 1414.8424 1437.9685 1463.1394 1517.7345 1547.0159 1577.7904 1599.8310 1621.1640 3148.2827 3148.4930 3166.6676 3166.7209 3177.7322 3177.8828 5.3941 4.7987 9.6801 4.9226 5.5113 4.7150 8.9841 5.3332 9.1888 3.8079 9.3422 6.4355 6.0319 5.1311 7.8166 9.1556 4.1859 8.4010 3.0026 7.2405 6.2703 1.6552 5.8720 1.5052 12.4977 3.4359 7.1427 1.4361 1.3836 7.0692 1.3629 1.3601 7.7195 1.9246 1.6080 8.6171 2.3219 1.6410 1.1733 6.7745 3.0106 8.5351 1.7426 2.7491 4.8708 2.5964 2.9134 7.5095 3.1428 5.3506 6.4656 8.0673 8.1447 10.4774 1.0877 1.0877 1.0924 1.0924 1.0986 1.0984 0.0274 0.0747 0.2189 0.1691 0.2312 0.3286 0.9282 0.5663 1.1581 0.5061 1.2485 0.8872 0.8975 0.8185 1.3921 1.6654 0.8694 2.3599 0.8916 2.1979 2.0704 0.6057 2.1670 0.5852 4.8825 1.4521 3.5941 0.7492 0.7225 4.1382 0.8023 0.8026 4.6715 1.2222 1.0696 6.4723 1.8036 1.3226 0.9470 5.8436 2.6058 7.5327 1.6067 2.8550 5.6619 3.0376 3.4361 9.1487 3.9640 7.2618 9.1169 11.8325 12.2822 16.2240 6.3517 6.3525 6.4543 6.4545 6.5360 6.5358 10.1512 0.0000 4.0907 0.0000 0.0000 6.4384 0.0000 0.0000 0.0000 1.7583 0.3110 0.0000 0.0000 0.0000 1.8488 0.0000 0.0000 2.9123 24.9398 0.0000 0.0000 0.0000 0.0000 142.1432 5.1113 0.0000 14.0475 0.0000 0.0000 1.5584 2.0885 0.0000 0.0000 0.0000 22.1345 0.0000 29.7390 2.2544 0.0000 14.9166 41.9723 0.0000 0.0000 0.0000 2.3612 9.3857 11.9555 0.0000 0.0000 0.0000 22.5120 0.0000 0.9450 0.0000 12.1194 0.0000 0.0000 2.0137 27.3656 0.0000 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.46 0.00 0.00 -0.46 0.00 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.23 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 -0.41 0.00 0.00 -0.41 0.00 0.00 0.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 -0.41 0.00 0.00 -0.41 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 0.22 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