Gaussian 09 GINC-KIMIK2154 CBGUSER 000151518 EM64L-G09RevD.01 2-Sep-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:14,12,10,11,7,13,6,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4s5;s5;s3;s1s7s8;s6;s4;s10s11;s2s8;s1;s3;s7;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31051.inp" -scrdir="/scratch/" chk=000151518.chk nprocshared=12 mem=21GB #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 000151518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 4 4 4 5 5 6 7 7 8 8 10 10 11 11 12 13 14 14 14 9 14 13 5 8 15 6 11 17 6 7 10 9 16 9 13 12 18 12 19 20 21 22 23 24 1.3411 1.436 1.2431 1.3705 1.3703 1.0112 1.3704 1.3705 1.0109 1.4153 1.3773 1.3773 1.4168 1.0819 1.3775 1.4298 1.4168 1.0817 1.3774 1.0809 1.0809 1.1041 1.0948 1.0938 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 8 6 6 11 3 3 6 4 4 5 5 5 9 3 3 9 1 1 7 6 6 12 4 4 12 10 10 11 2 2 8 1 1 1 22 22 23 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 8 15 15 11 17 17 6 7 7 5 10 10 9 16 16 9 13 13 7 8 8 12 18 18 12 19 19 11 20 20 8 21 21 22 23 24 23 24 24 117.7825 109.5789 125.6466 124.7745 109.5751 125.8198 124.6051 122.433 107.8339 129.7331 122.4227 107.8416 129.7356 107.3769 125.4691 127.154 107.8389 123.4297 128.7314 127.5199 125.1087 107.3714 107.3755 126.5137 126.1108 107.8368 120.6435 131.5197 107.371 126.9869 125.6421 126.542 118.172 115.2861 110.6292 107.7535 110.6383 108.3182 111.0697 108.3135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 8 8 15 15 5 5 15 15 11 11 17 17 6 6 17 17 3 3 7 7 3 3 6 6 4 4 5 5 5 5 16 16 3 3 13 13 3 3 9 9 6 6 18 18 4 4 19 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 14 14 14 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 12 12 7 8 22 23 24 6 7 6 7 9 13 9 13 5 10 5 10 12 19 12 19 4 10 4 10 9 16 9 16 12 18 12 18 1 8 1 8 1 7 1 7 2 21 2 21 11 20 11 20 10 20 10 20 0.0083 -179.998 -61.7581 -179.9971 61.7645 -179.974 0.0459 -0.0068 -179.9869 -0.0369 179.9822 179.9955 0.0146 179.8983 -0.0252 -0.0606 -179.9842 0.0359 -179.9781 179.9955 -0.0186 -179.8861 0.0193 0.0892 179.9946 -0.0365 179.9853 179.9854 0.0073 0.0049 179.9873 -179.9112 0.0712 -179.9911 0.0142 -0.0135 179.9919 -179.9812 0.0136 -0.0017 179.9931 -0.0955 179.9346 179.9279 -0.0421 0.0169 179.994 -179.9656 0.0115 -0.0321 179.9904 179.9841 0.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 5013 LenP2D= 17197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.56D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01216 0.01695 0.01886 0.01993 0.02028 0.02067 0.02082 0.02083 0.02106 0.02107 0.02113 0.02153 0.02179 0.02217 0.02245 0.02267 0.02278 0.02471 0.07009 0.08262 0.09934 0.10666 0.15320 0.16000 0.16000 0.16000 0.16000 0.16000 0.16020 0.16145 0.16264 0.18104 0.20932 0.22094 0.22924 0.23398 0.24147 0.24554 0.25008 0.25092 0.27433 0.33262 0.34142 0.34268 0.34521 0.35754 0.35813 0.35902 0.35930 0.37578 0.39958 0.40465 0.41199 0.43604 0.44153 0.44248 0.45660 0.45807 0.46491 0.47971 0.49721 0.49873 0.51045 0.55233 0.56812 0.83492 RFO step: Lambda=-2.72334405D-06. 1 2 3 0.00097557 0.00000103 0.00000000 0.00000124 0.00000105 0.00000105 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 2.62187 2.77445 2.41786 2.61058 2.65280 1.92903 2.65137 2.63019 1.92335 2.73536 2.69582 2.66929 2.69240 2.05713 2.69113 2.72121 2.70601 2.05892 2.65251 2.05542 2.05654 2.10057 2.09202 2.07694 2.09202 2.01927 1.93729 2.23186 2.11403 1.92118 2.17525 2.18675 2.14103 1.87512 2.26704 2.13130 1.86264 2.28924 1.86815 2.19887 2.21616 1.84995 2.11474 2.31850 2.26584 2.12308 1.89426 1.88390 2.19936 2.19992 1.87979 2.12309 2.28030 1.87725 2.21073 2.19520 2.14255 2.12240 2.01823 1.93456 1.83885 1.93456 1.91865 1.91729 1.91865 0.00004 -3.14146 -1.06691 -3.14158 1.06694 3.14157 -0.00015 0.00019 -3.14152 0.00008 -3.14151 3.14147 -0.00011 -3.14152 0.00004 0.00032 -3.14131 0.00006 -3.14155 3.14140 -0.00021 -3.14043 0.00121 0.00131 -3.14023 0.00016 -3.14128 -3.14157 0.00017 -0.00012 -3.14145 3.14143 0.00010 3.14156 -0.00011 -0.00018 3.14133 3.14154 0.00002 -0.00006 -3.14158 0.00193 3.14006 -3.13965 -0.00152 0.00016 -3.14151 3.14149 -0.00018 -0.00013 3.14153 3.14148 -0.00004 -0.00048 -0.00024 -0.00017 0.00022 0.00018 0.00002 -0.00001 0.00026 0.00001 0.00029 -0.00006 0.00009 0.00050 0.00000 -0.00007 0.00022 0.00023 0.00002 0.00001 0.00006 0.00004 0.00013 0.00005 0.00012 0.00005 0.00040 -0.00002 -0.00002 0.00004 0.00010 0.00000 -0.00010 0.00002 -0.00003 0.00000 0.00016 -0.00007 -0.00009 0.00007 -0.00002 -0.00005 0.00011 -0.00003 -0.00008 -0.00011 0.00024 -0.00014 0.00006 -0.00002 -0.00004 -0.00005 0.00004 0.00002 -0.00003 0.00004 -0.00001 -0.00007 0.00014 -0.00007 0.00001 0.00016 0.00001 -0.00006 -0.00004 -0.00006 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00014 0.00011 -0.00014 0.00011 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00105 -0.00116 -0.00045 0.00072 -0.00030 -0.00011 -0.00010 0.00027 0.00006 0.00031 -0.00043 0.00013 0.00082 0.00011 -0.00003 0.00039 0.00026 0.00008 0.00011 0.00005 0.00002 0.00035 0.00015 0.00013 0.00015 0.00077 -0.00021 -0.00100 0.00121 -0.00007 0.00033 -0.00026 -0.00036 0.00017 0.00019 0.00023 0.00018 -0.00041 -0.00009 0.00024 -0.00015 0.00030 0.00167 -0.00197 -0.00059 0.00076 -0.00017 -0.00012 0.00029 -0.00017 0.00001 -0.00018 0.00017 0.00000 -0.00003 0.00003 0.00087 0.00039 -0.00128 0.00035 0.00011 0.00035 -0.00030 -0.00020 -0.00030 0.00002 -0.00003 -0.00011 0.00000 0.00012 -0.00007 -0.00006 0.00002 0.00003 0.00009 0.00006 0.00001 -0.00002 -0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00004 0.00000 0.00006 0.00001 0.00006 -0.00004 -0.00009 0.00000 -0.00005 -0.00174 0.00147 -0.00178 0.00142 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00037 0.00001 -0.00008 -0.00010 0.00035 0.00006 -0.00012 0.00020 -0.00004 0.00027 -0.00009 -0.00009 0.00054 -0.00011 -0.00034 0.00020 0.00028 -0.00003 -0.00017 0.00009 0.00006 0.00011 -0.00003 0.00024 -0.00003 0.00108 -0.00003 0.00042 -0.00039 0.00040 -0.00005 -0.00036 0.00031 -0.00019 -0.00012 0.00051 -0.00038 -0.00012 0.00036 -0.00022 -0.00014 0.00031 -0.00108 0.00077 -0.00015 0.00061 -0.00046 0.00028 -0.00024 -0.00004 -0.00021 0.00022 -0.00001 -0.00009 0.00021 -0.00012 -0.00067 0.00035 0.00032 -0.00022 0.00101 -0.00023 -0.00022 -0.00009 -0.00022 -0.00003 0.00000 0.00021 -0.00001 -0.00022 0.00023 0.00037 0.00003 0.00018 -0.00030 -0.00020 -0.00012 -0.00002 -0.00005 -0.00013 0.00001 -0.00007 -0.00011 0.00004 -0.00017 -0.00002 0.00013 0.00023 -0.00006 0.00005 -0.00029 -0.00011 -0.00013 0.00005 0.00032 0.00008 0.00023 -0.00001 0.00013 0.00011 -0.00005 -0.00007 0.00009 0.00011 -0.00003 -0.00001 -0.00027 -0.00003 -0.00014 0.00010 -0.00039 -0.00017 -0.00015 0.00007 0.00030 0.00009 0.00013 -0.00008 -0.00142 -0.00114 -0.00052 0.00062 0.00005 -0.00005 -0.00022 0.00046 0.00002 0.00057 -0.00052 0.00004 0.00136 0.00001 -0.00037 0.00059 0.00054 0.00005 -0.00005 0.00015 0.00008 0.00046 0.00011 0.00037 0.00011 0.00185 -0.00024 -0.00058 0.00082 0.00034 0.00028 -0.00062 -0.00005 -0.00002 0.00007 0.00074 -0.00020 -0.00054 0.00027 0.00002 -0.00029 0.00061 0.00059 -0.00120 -0.00074 0.00137 -0.00063 0.00015 0.00006 -0.00021 -0.00020 0.00003 0.00016 -0.00009 0.00018 -0.00009 0.00021 0.00075 -0.00095 0.00013 0.00112 0.00012 -0.00052 -0.00029 -0.00052 -0.00001 -0.00004 0.00009 0.00000 -0.00010 0.00016 0.00032 0.00005 0.00021 -0.00021 -0.00014 -0.00011 -0.00004 -0.00007 -0.00011 -0.00003 -0.00007 -0.00011 0.00002 -0.00015 -0.00002 0.00014 0.00019 -0.00006 0.00000 -0.00029 -0.00012 -0.00012 0.00005 0.00029 0.00007 0.00024 0.00002 0.00014 0.00016 -0.00003 -0.00001 0.00005 0.00002 -0.00003 -0.00006 -0.00201 0.00144 -0.00192 0.00153 -0.00036 -0.00015 -0.00014 0.00007 0.00029 0.00008 0.00014 -0.00007 2.62045 2.77331 2.41733 2.61120 2.65285 1.92898 2.65115 2.63065 1.92336 2.73593 2.69530 2.66933 2.69377 2.05713 2.69076 2.72180 2.70655 2.05896 2.65246 2.05557 2.05662 2.10103 2.09213 2.07731 2.09213 2.02112 1.93705 2.23129 2.11485 1.92152 2.17553 2.18613 2.14098 1.87510 2.26710 2.13204 1.86244 2.28870 1.86842 2.19889 2.21587 1.85056 2.11533 2.31729 2.26510 2.12445 1.89364 1.88405 2.19942 2.19971 1.87960 2.12312 2.28047 1.87716 2.21091 2.19511 2.14276 2.12315 2.01728 1.93469 1.83997 1.93469 1.91812 1.91700 1.91812 0.00004 -3.14150 -1.06681 -3.14158 1.06684 -3.14146 0.00017 0.00024 -3.14132 -0.00013 3.14154 3.14136 -0.00016 -3.14159 -0.00007 0.00030 -3.14138 -0.00005 -3.14153 3.14125 -0.00023 -3.14029 0.00140 0.00126 -3.14024 -0.00013 -3.14140 3.14150 0.00023 0.00017 -3.14138 -3.14151 0.00012 -3.14149 0.00005 -0.00022 3.14132 3.14159 0.00005 -0.00009 3.14155 -0.00008 3.14150 -3.14157 0.00001 -0.00020 3.14153 3.14135 -0.00011 0.00016 -3.14157 -3.14156 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000502 0.000110 0.003336 0.000976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.857577e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 10 10 11 11 12 13 14 14 14 9 14 13 5 8 15 6 11 17 6 7 10 9 16 9 13 12 18 12 19 20 21 22 23 24 1.3874 1.4682 1.2795 1.3815 1.4038 1.0208 1.403 1.3918 1.0178 1.4475 1.4266 1.4125 1.4248 1.0886 1.4241 1.44 1.432 1.0895 1.4037 1.0877 1.0883 1.1116 1.1071 1.0991 1.107 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 9 5 5 8 6 6 11 3 3 6 4 4 5 5 5 9 3 3 9 1 1 7 6 6 12 4 4 12 10 10 11 2 2 8 1 1 1 22 22 23 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 8 15 15 11 17 17 6 7 7 5 10 10 9 16 16 9 13 13 7 8 8 12 18 18 12 19 19 11 20 20 8 21 21 22 23 24 23 24 24 115.6956 110.9988 127.8764 121.1248 110.0758 124.6327 125.2916 122.6717 107.4366 129.8917 122.1147 106.7217 131.1636 107.037 125.9862 126.9768 105.9942 121.1658 132.84 129.8231 121.6436 108.5334 107.9396 126.0141 126.0463 107.7043 121.6439 130.6518 107.5587 126.6656 125.7758 122.7592 121.6046 115.6359 110.8422 105.3583 110.8424 109.9305 109.8527 109.9304 -DE/DX = 0.0004|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 14 14 9 9 9 8 8 15 15 5 5 15 15 11 11 17 17 6 6 17 17 3 3 7 7 3 3 6 6 4 4 5 5 5 5 16 16 3 3 13 13 3 3 9 9 6 6 18 18 4 4 19 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 9 9 14 14 14 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 13 13 13 13 12 12 12 12 12 12 12 7 8 22 23 24 6 7 6 7 9 13 9 13 5 10 5 10 12 19 12 19 4 10 4 10 9 16 9 16 12 18 12 18 1 8 1 8 1 7 1 7 2 21 2 21 11 20 11 20 10 20 10 0.0025 -179.9924 -61.1293 -179.9991 61.1309 -180.0015 -0.0085 0.0109 -179.9961 0.0045 180.0049 179.9931 -0.0065 -179.9956 0.0023 0.0185 -179.9836 0.0033 -179.9978 179.9891 -0.012 -179.9335 0.0691 0.0752 -179.9222 0.009 -179.9823 180.0013 0.01 -0.007 -179.992 -180.0093 0.0057 -180.0017 -0.0063 -0.0105 179.9849 179.9971 0.0012 -0.0034 180.0008 0.1106 179.9124 -179.8889 -0.087 0.009 180.0048 179.9941 -0.0101 -0.0075 -180.0034 -180.0063 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,12,10,11,7,13,6,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4s5;s5;s3;s1s7s8;s6;s4;s10s11;s2s8;s1;s3;s7;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.285589 0.000000 3.516344 2.928417 0.000000 5.500836 6.625392 3.698130 0.000000 3.556836 4.259468 1.370549 2.441477 0.000000 4.913110 5.337991 2.441750 1.370374 1.415313 0.000000 2.473881 4.621461 2.220756 3.032042 1.377349 2.528307 0.000000 2.412627 2.388709 1.370309 4.674629 2.239387 3.588902 2.251660 0.000000 1.341081 3.672856 2.220726 4.387162 2.251649 3.643362 1.416772 1.377464 0.000000 6.079099 5.618360 3.032340 2.220659 2.528260 1.377268 3.817758 4.371649 4.756334 0.000000 6.845394 7.538078 4.674852 1.370474 3.588822 2.239326 4.371550 5.812587 5.686600 2.251604 0.000000 7.164585 7.034849 4.387479 2.220750 3.643322 2.251591 4.756295 5.686700 5.889342 1.416805 1.377367 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|23 H 1S|2S|24 H 1S|2S 1.13217 0.85953 0.93779 0.86883 1.16067 1.00652 1.31727 0.33364 0.14273 0.46135 1.13249 0.85922 0.97319 0.85133 1.34232 1.06666 0.97427 0.45904 0.20855 0.36812 1.15906 0.83114 0.82791 0.72373 0.98886 1.01244 1.15147 0.14226 0.16350 0.43389 1.15910 0.83112 0.83354 0.70705 0.99906 1.00523 1.14032 0.11468 0.16021 0.44604 1.17423 0.81390 0.76369 0.26532 0.92979 0.86746 0.83885 -0.10977 -0.09246 0.19173 1.17418 0.81401 0.75808 0.27089 0.91590 0.85836 0.88249 -0.09429 -0.09228 0.21264 1.17413 0.81415 0.73340 0.52001 0.89099 0.93593 0.87907 0.09957 0.17160 0.32120 1.17414 0.81401 0.75230 0.27257 0.83728 0.92458 0.90844 -0.06533 -0.02236 0.23337 1.17428 0.81396 0.76969 0.26179 0.84188 0.91704 0.84339 0.06074 -0.04744 0.20588 1.17425 0.81418 0.74469 0.51216 0.90160 0.93909 0.82698 0.03980 0.17762 0.26674 1.17431 0.81424 0.75847 0.43700 0.83072 0.94492 0.84493 0.08182 0.11988 0.25375 1.17432 0.81423 0.75131 0.48187 0.93043 0.90577 0.81289 0.10952 0.03292 0.26034 1.17447 0.81398 0.78463 0.42283 0.97602 0.87184 0.70241 0.20320 0.10293 0.17813 1.17429 0.81431 0.75024 0.67486 0.98810 0.69580 0.97761 0.22475 0.05337 0.17916 0.48934 0.16982 0.51811 0.24420 0.49810 0.18423 0.51788 0.24168 0.51603 0.22874 0.51620 0.23164 0.51872 0.29085 0.51688 0.25963 0.51541 0.23314 0.51689 0.25959 3.3879 -6.3981 -0.0039 7.2398 -82.0364 -74.5248 -85.7741 11.8478 -0.0096 -0.0008 -1.2580 6.2537 -4.9957 11.8478 -0.0096 -0.0008 45.0534 -65.2925 0.0062 37.1294 -52.1027 -0.0668 -11.2401 4.0021 -0.0103 0.0376 -2989.7981 -1174.1685 -95.4214 51.2757 -0.2357 167.1256 -0.0140 0.0219 -0.0105 -699.3584 -590.7168 -212.8114 0.0471 -0.0192 -13.5761 0 0 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:14,12,10,11,7,13,6,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4s5;s5;s3;s1s7s8;s6;s4;s10s11;s2s8;s1;s3;s7;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.404704 0.000000 3.584614 2.861571 0.000000 5.653850 6.616552 3.763876 0.000000 3.655479 4.220266 1.381461 2.494610 0.000000 5.047351 5.287528 2.482457 1.403045 1.447491 0.000000 2.546923 4.658814 2.263759 3.109700 1.426568 2.603648 0.000000 2.454824 2.388432 1.403800 4.783619 2.295425 3.674651 2.312532 0.000000 1.387434 3.756231 2.258397 4.468307 2.292607 3.714939 1.424759 1.424085 0.000000 6.253211 5.573708 3.124566 2.259252 2.604239 1.412530 3.936363 4.501533 4.876594 0.000000 7.020647 7.531710 4.768692 1.391835 3.666286 2.290501 4.473825 5.946789 5.793416 2.287681 0.000000 7.347508 7.005502 4.488319 2.257358 3.726685 2.300386 4.875746 5.826090 6.011607 1.431959 1.403650 0.000000 3.133621 1.279475 2.477208 6.145713 3.653906 4.941622 3.734936 1.440005 2.624953 5.545746 7.232122 6.942922 0.000000 1.468176 5.854428 4.652914 5.798266 4.322877 5.538938 2.945358 3.755962 2.418048 6.881169 7.189018 7.776030 4.591467 0.000000 4.499284 2.596730 1.020800 4.211513 2.163811 2.819949 3.259963 2.119937 3.229622 2.978792 4.982587 4.409946 2.700559 5.642745 0.000000 2.974532 5.735295 3.314517 3.001006 2.246129 3.003342 1.088584 3.367467 2.254050 4.414451 4.386429 5.086658 4.763540 2.813433 4.282577 0.000000 5.336455 6.998253 4.151879 1.017790 2.778282 2.151172 2.895464 4.931366 4.319617 3.240246 2.147078 3.239150 6.355558 5.236448 4.783464 2.441020 0.000000 6.498385 5.027335 3.037822 3.314626 3.013129 2.234307 4.435651 4.434849 5.113761 1.089532 3.340281 2.252490 5.238547 7.322240 2.541244 5.102833 4.263130 0.000000 7.782797 8.592748 5.798857 2.169962 4.623647 3.317841 5.253977 6.918766 6.632944 3.357257 1.087684 2.267708 8.242621 7.784154 6.059371 4.976956 2.552268 4.385172 0.000000 8.394656 7.715622 5.381631 3.308479 4.750870 3.353945 5.947542 6.757135 7.043263 2.257429 2.222756 1.088275 7.785261 8.858612 5.154951 6.174711 4.256767 2.722950 2.749062 0.000000 2.870921 2.088854 3.444351 6.942089 4.460623 5.834362 4.222938 2.166628 2.889546 6.561184 8.112219 7.932298 1.111575 4.315987 3.791413 5.142442 7.024796 6.318324 9.084245 8.813951 0.000000 2.130184 6.266073 4.799703 5.497102 4.293040 5.380025 2.919144 4.084466 2.730185 6.743575 6.863780 7.537810 5.045657 1.107050 5.797557 2.586373 4.869942 7.266132 7.392997 8.618681 4.882280 0.000000 2.053837 6.368609 5.560800 6.896505 5.364810 6.619423 4.017816 4.506400 3.303019 7.945112 8.286852 8.868190 5.089366 1.099069 6.515073 3.906866 6.317998 8.340465 8.868888 9.949012 4.583060 1.806385 0.000000 2.130186 6.266560 4.799653 5.497709 4.293089 5.380095 2.919198 4.084406 2.730199 6.743252 6.864160 7.537675 5.045561 1.107050 5.797517 2.586355 4.871184 7.265441 7.393624 8.618389 4.882752 1.812051 1.806384 0.000000 1.1103606 0.4070475 0.2984384 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4982 LenP2D= 17029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.21D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.930543910535 -645.999655488465 -0.069111577930 -646.053332083367 -0.053676594902 -645.720539435487 0.332792647879 -646.130000615055 -0.409461179568 -646.155646498059 -0.025645883004 -646.157078034863 -0.001431536803 -646.157222722212 -0.000144687350 -646.157234556793 -0.000011834581 -646.157236690858 -0.000002134064 -646.157268631122 -0.000031940264 -646.157268665706 -0.000000034584 -646.157268782551 -0.000000116845 -646.157268862774 -0.000000080223 -646.157268884801 -0.000000022026 -646.157268885195 -0.000000000394 -646.157268885225 -0.000000000030 -646.157268885233 -0.000000000008 -646.157268885 18 6.442777591144e+02 -3.175543569822e+03 1.051357605418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138478. IVT= 98278 IEndB= 98278 NGot= 2818572288 MDV= 2735520371 LenX= 2735520371 LenY= 2735494330 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.33290219e+00 -2.51722159e+00 -1.52096039e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.037469206 -0.000408020 0.000001615 0.012231513 0.045380258 0.000000500 0.018847994 0.009161778 0.000088615 0.000192401 -0.020524963 -0.000052461 0.007355302 0.015459353 -0.000028051 -0.014601242 -0.000560867 -0.000025016 -0.008139266 -0.030825926 0.000047469 -0.028278889 0.030877594 -0.000080933 0.022871922 -0.024181611 -0.000016401 0.009182306 0.023267571 0.000022856 0.017189459 -0.018599295 0.000036272 0.014665693 0.018014804 -0.000038384 -0.016634280 -0.028516460 0.000026999 -0.002827156 -0.008269956 -0.000029106 -0.001841857 0.007494430 0.000007563 0.000230220 -0.004646010 0.000010790 -0.003313211 -0.004788860 -0.000009661 -0.001288144 0.004970737 0.000015988 0.005089926 -0.001698056 0.000007114 0.003994814 0.003195484 -0.000000970 -0.004376340 -0.009186901 -0.000010337 0.006142780 -0.003727305 -0.005359657 -0.005385816 0.001830756 -0.000007078 0.006161078 -0.003718535 0.005392276 0.045380258 0.013083200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.172389001238 -646.172448723126 -0.000059721888 -646.172447005095 0.000001718031 -646.172449701760 -0.000002696665 -646.172449735749 -0.000000033990 -646.172449875639 -0.000000139890 -646.172449878605 -0.000000002966 -646.172449878795 -0.000000000190 -646.172449878816 -0.000000000020 -646.172449878838 -0.000000000022 -646.172449879 10 6.431609146435e+02 -3.143622400170e+03 1.036144176779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85138478. IVT= 98278 IEndB= 98278 NGot= 2818572288 MDV= 2735520371 LenX= 2735520371 LenY= 2735494330 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= 12880 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 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 -18.807087 -18.733592 -14.060389 -14.051767 -9.974370 -9.967053 -9.962209 -9.961964 -9.953152 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0.765778 0.771898 0.787680 0.790822 0.803026 0.835634 0.853984 0.870745 0.888784 0.893552 0.916040 0.954701 0.975350 1.000517 1.036360 1.051982 1.062773 1.091415 1.098071 1.112482 1.140003 1.156527 1.191186 1.215332 1.236526 1.326407 1.363775 1.429646 1.462807 1.683602 1.770489 22.280144 22.434129 22.453381 22.498678 22.552218 22.572045 22.642516 22.676476 22.725615 22.750390 31.468835 31.501891 41.534976 41.551907 29.116525 29.118430 22.045260 22.044553 15.955922 15.955303 15.956015 15.958297 15.955333 15.956974 15.953414 15.954131 15.955434 15.956273 2.540374 2.238345 2.007355 2.090657 1.710693 1.766796 1.669313 1.658134 1.760196 1.705542 1.435824 1.487942 1.523082 1.696273 1.542837 1.642646 1.483580 1.165373 1.522087 1.341935 1.115905 1.442912 1.535337 1.566537 1.211822 1.376633 1.428110 2.212317 1.593236 1.686013 2.178964 1.441012 1.371033 1.652252 2.276783 1.620742 1.872450 1.777077 1.528980 1.668955 1.472469 1.477316 1.953569 1.781756 1.149798 1.271640 1.435353 1.101428 1.366365 1.243282 1.650472 1.210400 1.404426 1.724526 1.673644 1.613825 1.576655 1.439816 1.104078 1.582385 1.778760 1.587099 1.272560 1.891436 1.320910 1.267006 1.620999 2.245554 1.343358 1.572237 1.436937 2.013174 2.025936 1.655421 1.464759 2.082501 1.429654 1.883233 1.972960 1.952793 1.506027 2.251683 1.858163 2.403150 1.571254 2.197730 1.882114 1.656282 2.885363 3.213876 1.862106 2.387708 2.937045 2.089302 2.473569 2.831448 2.913504 2.435417 2.639327 2.385982 2.683619 2.535914 2.530817 2.761370 2.615341 2.873431 2.887395 2.784059 2.816755 2.727529 2.742820 2.713776 2.871792 2.786729 2.796170 2.496534 2.717506 2.752139 2.871460 2.825131 2.752282 2.587324 2.814377 2.633739 2.799283 2.886201 2.932022 2.861638 3.748497 4.002777 5.039620 5.376933 57.409795 57.409199 57.408448 57.392366 57.402694 57.400638 57.399004 57.391262 57.386226 57.383932 80.072786 80.073764 105.843832 105.843565 6.431609146435D+02 PT866S Sat Sep 2 17:07:15 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 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.220508 -0.235201 -0.434251 -0.396350 0.357275 0.300010 -0.540033 0.170992 0.158804 -0.397089 -0.260050 -0.273586 -0.230443 -0.532507 0.340848 0.237693 0.317671 0.240449 0.255229 0.252155 0.190435 0.223490 0.251447 0.223522 0.00000 -9.96705 -9.96221 -9.96196 -9.95315 -9.94053 -9.93442 -9.91273 -9.90592 -9.90431 -0.98465 -0.92640 -0.91375 -0.90211 -0.72929 -0.72118 -0.71714 -0.66901 -0.64616 -0.58409 -0.55754 -0.55081 -0.53739 -0.52215 -0.49814 -0.45366 -0.44160 -0.42618 -0.41808 -0.40978 -0.39599 -0.39288 -0.39022 -0.37882 -0.36979 -0.35881 -0.35082 -0.33587 -0.31302 -0.30306 -0.29791 -0.23636 -0.23187 -0.20888 -0.18747 -0.17321 -0.08144 -0.03007 0.01222 0.02174 0.03401 0.06189 0.06362 0.06884 0.07505 0.10355 0.11338 0.12569 0.12971 0.14173 0.14871 0.15865 0.16028 0.16337 0.17449 0.18315 0.18665 0.20655 0.22176 0.22262 0.24195 0.25067 0.26396 0.27095 0.27453 0.28333 0.28602 0.29464 0.30459 0.31183 0.32191 0.32517 0.33549 0.35877 0.36092 0.36950 0.37688 0.37919 0.38682 0.39919 0.41001 0.42096 0.43144 0.45223 0.45421 0.47476 0.49115 0.49353 0.49395 0.51468 0.54844 0.57996 0.58046 0.59101 0.59181 0.61284 0.64181 0.66091 0.70912 0.73442 0.73905 0.76578 0.77190 0.78768 0.79082 0.80303 0.83563 0.85398 0.87075 0.88878 0.89355 0.91604 0.95470 0.97535 1.00052 1.03636 1.05198 1.06277 1.09141 1.09807 1.11248 1.14000 1.15653 1.19119 1.21533 1.23653 1.32641 1.36377 1.42965 1.46281 1.68360 1.77049 22.28014 22.43413 22.45338 22.49868 22.55222 22.57204 22.64252 22.67648 22.72561 22.75039 31.46883 31.50189 41.53498 41.55191 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 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 -18.80709 -18.73359 -14.06039 -14.05177 -9.97437 -9.96705 -9.96221 -9.96196 -9.95315 -9.94053 -9.93442 -9.91273 -9.90592 -9.90431 -0.98465 -0.92640 -0.91375 -0.90211 -0.72929 -0.72118 -0.71714 -0.66901 -0.64616 -0.58409 -0.55754 -0.55081 -0.53739 -0.52215 -0.49814 -0.45366 -0.44160 -0.42618 -0.41808 -0.40978 -0.39599 -0.39288 -0.39022 -0.37882 -0.36979 -0.35881 -0.35082 -0.33587 -0.31302 -0.30306 -0.29791 -0.23636 -0.23187 -0.20888 -0.18747 -0.17321 -0.08144 -0.03007 0.01222 0.02174 0.03401 0.06189 0.06362 0.06884 0.07505 0.10355 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|23 H 1S|2S|24 H 1S|2S 1.13232 0.85938 0.94643 0.89308 1.12258 0.99380 1.31719 0.33949 0.16850 0.47146 1.13256 0.85918 0.97523 0.86720 1.32668 1.04969 0.98003 0.46411 0.23073 0.37993 1.15912 0.83113 0.82671 0.74703 0.97768 1.00815 1.13802 0.16403 0.17533 0.43511 1.15916 0.83113 0.83090 0.73270 0.98465 0.99495 1.13515 0.12878 0.17225 0.45259 1.17432 0.81400 0.75966 0.32676 0.90815 0.85322 0.82905 -0.11957 -0.07416 0.19816 1.17428 0.81409 0.75421 0.33446 0.89250 0.83896 0.87536 -0.11078 -0.09547 0.22295 1.17420 0.81420 0.73363 0.53448 0.87385 0.92353 0.87277 0.07807 0.16467 0.32707 1.17425 0.81406 0.75276 0.32287 0.81591 0.90608 0.89652 -0.07405 -0.04472 0.24382 1.17440 0.81399 0.76804 0.32319 0.82634 0.89236 0.82979 0.04160 -0.04787 0.21404 1.17432 0.81421 0.74614 0.52840 0.88865 0.92954 0.81570 0.04118 0.17308 0.27122 1.17437 0.81429 0.75889 0.45033 0.82101 0.93314 0.83643 0.07715 0.11539 0.25820 1.17436 0.81427 0.75212 0.49294 0.92236 0.89526 0.80611 0.10639 0.03221 0.26583 1.17453 0.81403 0.78241 0.45812 0.96703 0.85607 0.69657 0.19657 0.08691 0.18660 1.17436 0.81431 0.74939 0.68647 0.98200 0.68337 0.96803 0.22423 0.05613 0.18386 0.48271 0.17300 0.51402 0.25113 0.49492 0.18862 0.51370 0.24540 0.51214 0.23367 0.51252 0.23929 0.51231 0.29176 0.51174 0.26568 0.51279 0.23858 0.51174 0.26567 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.244234 -0.265355 -0.462300 -0.422269 0.330413 0.299453 -0.496461 0.192494 0.164138 -0.382439 -0.239203 -0.261858 -0.218837 -0.522168 0.344285 0.234858 0.316460 0.240908 0.254191 0.248188 0.195936 0.222583 0.248625 0.222593 0.00000 1.32613379e+00 -2.54860107e+00 4.64021657e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3707 -6.4779 0.0012 7.3024 -79.7265 -74.9722 -86.7183 11.4239 -0.0151 0.0235 0.7458 5.5002 -6.2460 11.4239 -0.0151 0.0235 43.7684 -70.1042 0.0421 36.0512 -49.0826 0.0088 -11.6717 3.9359 0.0527 0.0196 -3028.5006 -1235.2808 -97.4469 16.7768 -0.0464 156.2652 0.2506 0.0711 0.0613 -711.6743 -615.8757 -223.5045 0.2410 -0.1368 -20.9056 0 -646.1724499 5.627E-9 2.305E-4 0.5545068,4.089232,-4.6437387,8.493386,-0.0112629,0.0174445 C01 [X(C10H10N2O2)] 1.3261338 -2.5486011 0.000464 @ 0.000784408 -0.000204851 0.000003310 0.000058540 -0.000181706 0.000135435 -0.000024158 0.000273908 -0.000001125 -0.000223116 0.000142792 0.000000832 -0.000147863 -0.000162791 0.000017618 0.000119795 -0.000221382 -0.000008402 0.000511786 -0.000024730 -0.000019007 0.000230527 -0.000322456 0.000093478 -0.001267750 0.000165229 0.000025836 -0.000163841 0.000056858 0.000015481 0.000243523 -0.000011131 0.000009165 0.000174350 -0.000016715 -0.000016216 -0.000140914 0.000463795 -0.000355610 -0.000180798 0.000438778 -0.000001796 0.000031781 0.000010109 -0.000012474 -0.000018292 -0.000003086 -0.000003354 0.000043127 -0.000031025 -0.000002050 0.000001739 0.000020820 0.000001621 0.000050672 -0.000037555 0.000001014 0.000048741 0.000003543 -0.000001134 -0.000082952 -0.000141847 0.000117268 0.000015378 -0.000037932 -0.000030362 -0.000079877 -0.000141130 0.000000035 0.000015192 -0.000037496 0.000030436 180.11919999999992 AuxInfo=1/0/N:14,12,10,11,7,13,6,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4s5;s5;s3;s1s7s8;s6;s4;s10s11;s2s8;s1;s3;s7;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000151518 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:14,12,10,11,7,13,6,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4s5;s5;s3;s1s7s8;s6;s4;s10s11;s2s8;s1;s3;s7;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18425.inp" -scrdir="/scratch/" chk=000151518-Freq.chk nprocshared=8 mem=21GB #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 000151518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001268 0.000233 0.009628 0.003630 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.963515e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 818.1448610367 160 376 160 50 50 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,12,10,11,7,13,6,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4s5;s5;s3;s1s7s8;s6;s4;s10s11;s2s8;s1;s3;s7;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.404704 0.000000 3.584614 2.861571 0.000000 5.653850 6.616551 3.763876 0.000000 3.655479 4.220266 1.381461 2.494610 0.000000 5.047351 5.287528 2.482457 1.403045 1.447491 0.000000 2.546923 4.658814 2.263758 3.109700 1.426568 2.603647 0.000000 2.454824 2.388431 1.403800 4.783619 2.295425 3.674651 2.312532 0.000000 1.387434 3.756231 2.258397 4.468307 2.292606 3.714938 1.424758 1.424085 0.000000 6.253211 5.573707 3.124566 2.259252 2.604239 1.412530 3.936363 4.501533 4.876594 0.000000 7.020648 7.531710 4.768692 1.391835 3.666287 2.290501 4.473825 5.946790 5.793416 2.287682 0.000000 7.347508 7.005502 4.488318 2.257358 3.726685 2.300386 4.875745 5.826090 6.011607 1.431959 1.403651 0.000000 3.133621 1.279475 2.477208 6.145712 3.653905 4.941621 3.734935 1.440004 2.624953 5.545745 7.232122 6.942922 0.000000 1.468176 5.854428 4.652915 5.798266 4.322877 5.538938 2.945359 3.755962 2.418049 6.881169 7.189019 7.776030 4.591467 0.000000 4.499284 2.596730 1.020800 4.211513 2.163811 2.819949 3.259962 2.119938 3.229622 2.978792 4.982587 4.409946 2.700558 5.642745 0.000000 2.974532 5.735296 3.314518 3.001006 2.246130 3.003342 1.088585 3.367467 2.254051 4.414451 4.386429 5.086657 4.763540 2.813434 4.282578 0.000000 5.336455 6.998253 4.151880 1.017791 2.778283 2.151172 2.895464 4.931366 4.319617 3.240246 2.147078 3.239151 6.355557 5.236448 4.783465 2.441020 0.000000 6.498384 5.027335 3.037821 3.314626 3.013129 2.234307 4.435650 4.434849 5.113760 1.089531 3.340282 2.252490 5.238546 7.322240 2.541244 5.102833 4.263130 0.000000 7.782797 8.592747 5.798856 2.169962 4.623647 3.317841 5.253977 6.918766 6.632944 3.357257 1.087683 2.267707 8.242621 7.784154 6.059371 4.976956 2.552269 4.385172 0.000000 8.394656 7.715622 5.381631 3.308479 4.750869 3.353945 5.947541 6.757135 7.043263 2.257429 2.222756 1.088275 7.785260 8.858612 5.154951 6.174711 4.256768 2.722950 2.749061 0.000000 2.870922 2.088854 3.444351 6.942089 4.460623 5.834362 4.222939 2.166628 2.889547 6.561184 8.112220 7.932299 1.111575 4.315987 3.791413 5.142443 7.024796 6.318324 9.084245 8.813952 0.000000 2.130184 6.266072 4.799703 5.497102 4.293040 5.380025 2.919145 4.084466 2.730185 6.743575 6.863780 7.537810 5.045657 1.107051 5.797557 2.586374 4.869942 7.266132 7.392997 8.618680 4.882280 0.000000 2.053837 6.368609 5.560800 6.896505 5.364810 6.619422 4.017817 4.506400 3.303019 7.945112 8.286853 8.868190 5.089365 1.099069 6.515073 3.906866 6.317998 8.340465 8.868888 9.949012 4.583060 1.806385 0.000000 2.130185 6.266559 4.799653 5.497709 4.293089 5.380094 2.919198 4.084405 2.730199 6.743251 6.864160 7.537675 5.045560 1.107050 5.797517 2.586355 4.871183 7.265439 7.393623 8.618388 4.882752 1.812051 1.806385 0.000000 C10H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:14,12,10,11,7,13,6,5,8,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:24OO1NNC3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s3;s4s5;s5;s3;s1s7s8;s6;s4;s10s11;s2s8;s1;s3;s7;s4;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1103607 0.4070475 0.2984384 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= 5460 NPrTT= 28290 LenC2= 4982 LenP2D= 17029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.21D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -645.956246739130 -646.013917945194 -0.057671206064 -646.060486131257 -0.046568186063 -645.757725571064 0.302760560193 -646.151006328364 -0.393280757300 -646.169921116452 -0.018914788088 -646.172277259699 -0.002356143247 -646.172512547651 -0.000235287952 -646.172522896103 -0.000010348453 -646.172525567885 -0.000002671781 -646.172491092907 0.000034474978 -646.172491073762 0.000000019145 -646.172491215601 -0.000000141839 -646.172491273093 -0.000000057493 -646.172491302394 -0.000000029300 -646.172491302925 -0.000000000532 -646.172491302962 -0.000000000037 -646.172491302968 -0.000000000005 -646.172491303 18 6.431607402020e+02 -3.143621933565e+03 1.036143841024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138102. IVT= 97902 IEndB= 97902 NGot= 2818572288 MDV= 2735520747 LenX= 2735520747 LenY= 2735494706 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.33D-15 1.33D-09 XBig12= 8.67D+02 2.48D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.33D-15 1.33D-09 XBig12= 1.88D+02 3.11D+00. 72 vectors produced by pass 2 Test12= 7.33D-15 1.33D-09 XBig12= 1.24D+00 1.17D-01. 72 vectors produced by pass 3 Test12= 7.33D-15 1.33D-09 XBig12= 8.20D-04 4.13D-03. 57 vectors produced by pass 4 Test12= 7.33D-15 1.33D-09 XBig12= 1.78D-07 4.99D-05. 10 vectors produced by pass 5 Test12= 7.33D-15 1.33D-09 XBig12= 1.34D-11 5.99D-07. 2 vectors produced by pass 6 Test12= 7.33D-15 1.33D-09 XBig12= 1.94D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.160 -17.103 156.334 -0.005 0.007 56.853 468.816 -86.486 371.779 0.000 -0.008 84.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT684.800S Sat Sep 2 17:08:49 2017 -18.80709 -18.73359 -14.06039 -14.05177 -9.97438 -9.96706 -9.96222 -9.96197 -9.95316 -9.94053 -9.93443 -9.91274 -9.90593 -9.90432 -0.98465 -0.92641 -0.91375 -0.90211 -0.72930 -0.72119 -0.71714 -0.66902 -0.64616 -0.58410 -0.55754 -0.55081 -0.53739 -0.52215 -0.49815 -0.45367 -0.44160 -0.42619 -0.41808 -0.40979 -0.39600 -0.39289 -0.39023 -0.37882 -0.36979 -0.35881 -0.35083 -0.33587 -0.31303 -0.30306 -0.29791 -0.23636 -0.23187 -0.20888 -0.18748 -0.17321 -0.08144 -0.03007 0.01221 0.02173 0.03400 0.06189 0.06362 0.06884 0.07504 0.10355 0.11337 0.12569 0.12971 0.14171 0.14870 0.15865 0.16027 0.16336 0.17449 0.18314 0.18664 0.20654 0.22175 0.22260 0.24194 0.25067 0.26393 0.27094 0.27451 0.28331 0.28600 0.29462 0.30457 0.31180 0.32189 0.32516 0.33549 0.35876 0.36091 0.36950 0.37687 0.37918 0.38680 0.39917 0.40999 0.42095 0.43143 0.45221 0.45420 0.47475 0.49114 0.49351 0.49395 0.51468 0.54842 0.57995 0.58045 0.59101 0.59181 0.61284 0.64180 0.66091 0.70913 0.73441 0.73905 0.76577 0.77189 0.78768 0.79082 0.80303 0.83563 0.85398 0.87075 0.88878 0.89356 0.91604 0.95470 0.97536 1.00052 1.03636 1.05198 1.06278 1.09141 1.09805 1.11249 1.14000 1.15652 1.19117 1.21534 1.23653 1.32640 1.36377 1.42964 1.46280 1.68360 1.77048 22.28014 22.43412 22.45338 22.49868 22.55221 22.57204 22.64251 22.67647 22.72561 22.75038 31.46884 31.50189 41.53497 41.55191 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N C C C C C C C C C C H H H H H H H H H H -0.244225 -0.265325 -0.462193 -0.422191 0.330247 0.299380 -0.496477 0.192456 0.164134 -0.382408 -0.239208 -0.261840 -0.218835 -0.522169 0.344274 0.234889 0.316452 0.240923 0.254191 0.248180 0.195937 0.222588 0.248624 0.222598 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 -0.244225 -0.265325 -0.117919 -0.105739 0.330247 0.299380 -0.261588 0.192456 0.164134 -0.141486 0.014983 -0.013660 -0.022898 0.171641 0.00000 1.20139548e+00 -2.60975935e+00 4.64696873e-04 2.35160344e+02 -1.71032482e+01 1.56334328e+02 -4.87807498e-03 7.17812243e-03 5.68532389e+01 -21.9615 -6.0596 -5.3599 -0.0001 0.0004 0.0007 0.9858 71.2402 89.5106 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.9601 71.2329 89.5082 100.3473 128.5736 168.8548 193.5903 221.0645 256.5916 267.8854 333.7601 384.8355 434.7615 442.0866 563.6472 567.1557 598.4697 627.5304 645.4580 663.4825 676.6525 699.3708 720.3009 765.2388 797.7404 809.5540 868.9175 874.5803 886.2045 946.7633 963.9592 983.8082 1046.7133 1062.7364 1112.8863 1114.8969 1131.3421 1153.0042 1161.1437 1218.0005 1260.5805 1277.3544 1323.7173 1369.2557 1374.9994 1410.3564 1420.6630 1427.8288 1447.9325 1464.9671 1469.6516 1487.8041 1498.2425 1524.4147 1585.7004 1621.9043 2958.6743 2964.3010 3053.9847 3134.7287 3206.3637 3214.2699 3223.6645 3247.6706 3576.6797 3610.6844 3.4034 4.4731 5.3867 3.9724 5.0956 4.6530 1.3004 4.0319 2.5556 3.7720 6.7967 5.0429 5.2221 5.1203 1.3538 6.7911 2.3890 2.5515 2.0745 4.2047 2.1377 2.4515 1.2617 1.7581 1.4718 5.1902 5.6687 1.3495 5.2188 1.6593 3.4534 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