Gaussian 09 GINC-KIMIK2107 CBGUSER 000125205 EM64L-G09RevD.01 18-Jul-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 437.96143999999987 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2/rA:23IIN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s6;s3s7s8;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5611.inp" -scrdir="/scratch/" chk=000125205.chk nprocshared=8 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 000125205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 127 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 126.9004000 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 2 2 0 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 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 2 3 3 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 9 6 7 10 8 11 9 12 9 13 14 18 15 19 16 20 17 21 16 22 17 23 2.0818 2.082 1.1459 1.3116 1.4509 1.408 1.3837 1.408 1.3836 1.4616 1.38 1.4616 1.3799 1.4006 1.0848 1.4006 1.0847 1.395 1.0843 1.3951 1.0845 1.4085 1.088 1.4083 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 5 5 14 6 6 15 7 7 16 8 8 17 10 10 16 11 11 17 1 1 12 2 2 13 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 17 17 17 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 14 18 18 15 19 19 16 20 20 17 21 21 16 22 22 17 23 23 12 14 14 13 15 15 109.2239 131.1574 119.6187 109.2198 131.1681 119.6121 106.3405 123.2562 130.4033 106.3399 123.261 130.3991 125.5648 125.5593 108.8759 118.2226 121.6481 120.1293 118.2253 121.6504 120.1243 116.8711 120.9906 122.1383 116.8674 120.9951 122.1375 121.1461 118.2902 120.5637 121.1486 118.2902 120.5612 119.605 119.5096 120.8854 119.6007 119.5138 120.8855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 4 4 3 3 9 9 20 20 -1 -2 180.0056 estimate D2E/DX2|estimate D2E/DX2 180.0032 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 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 10 10 22 22 11 11 23 23 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 11 8 11 9 12 9 12 14 18 14 18 9 13 9 13 15 19 15 19 3 8 3 8 16 20 16 20 3 7 3 7 17 21 17 21 16 22 16 22 17 23 17 23 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 13 0.0016 179.9923 179.9942 -0.0151 -0.0014 -179.9921 -179.995 0.0143 179.9989 0.0009 -0.009 179.9929 -0.001 -179.9884 -179.993 0.0197 -179.9946 0.0071 -0.0047 179.997 179.9763 0.0007 -0.0338 179.9906 -0.0092 179.9923 -179.9975 0.004 -179.9754 0.0002 0.0107 179.9863 -0.0192 179.9839 179.9968 -0.0001 -0.0002 -179.9919 179.998 0.0062 -0.0094 -179.9893 179.9889 0.009 179.982 -0.0005 -0.0195 179.998 179.9917 0.0045 -0.0113 -179.9986 -179.9774 0.0051 0.0141 179.9966 -179.9776 0.0097 0.0018 179.9891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 138 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 23 23 23 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= 6328 NPrTT= 32223 LenC2= 5964 LenP2D= 20598. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 184 RedAO= T EigKep= 1.20D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01274 0.01617 0.01743 0.01866 0.01924 0.01928 0.01986 0.02024 0.02025 0.02073 0.02075 0.02081 0.02085 0.02202 0.02203 0.02235 0.02237 0.02261 0.02263 0.02861 0.02861 0.14074 0.14644 0.15885 0.16000 0.16000 0.16000 0.16012 0.16102 0.21089 0.22448 0.23308 0.23541 0.24499 0.24612 0.24995 0.25000 0.25000 0.25000 0.25190 0.34141 0.34998 0.35039 0.35065 0.35414 0.35427 0.35469 0.35755 0.37842 0.38917 0.40795 0.42796 0.42865 0.43481 0.44405 0.45675 0.46247 0.47570 0.47692 0.48453 0.50620 0.64171 1.23246 RFO step: Lambda=-1.67418932D-05 EMin= 1.27376153D-02 1 2 3 0.00159863 0.00000239 0.00000000 0.00000212 0.00000122 0.00000122 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 A41 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 4.06415 4.06416 2.23499 2.49877 2.77268 2.71749 2.66622 2.71752 2.66621 2.77996 2.66605 2.77998 2.66603 2.67154 2.06948 2.67157 2.06948 2.67072 2.06799 2.67075 2.06798 2.68093 2.06657 2.68091 2.06657 1.89625 2.30304 2.08389 1.89624 2.30307 2.08388 1.86988 2.12343 2.28987 1.86987 2.12345 2.28986 2.19535 2.19531 1.89253 2.08687 2.11414 2.08217 2.08687 2.11416 2.08215 2.05118 2.12280 2.10921 2.05116 2.12282 2.10920 2.09410 2.09328 2.09580 2.09410 2.09326 2.09582 2.08019 2.07610 2.12690 2.08016 2.07612 2.12690 3.14170 3.14161 0.00000 3.14154 3.14158 -0.00005 0.00001 -3.14155 -3.14158 0.00004 3.14157 -0.00003 -0.00003 3.14156 0.00000 3.14157 -3.14156 0.00001 -3.14157 0.00002 -0.00003 3.14157 3.14153 -0.00001 -0.00010 3.14155 -0.00002 3.14159 -3.14157 0.00004 -3.14154 0.00001 0.00008 -3.14156 0.00001 -3.14158 3.14157 -0.00002 0.00000 3.14157 -3.14159 -0.00002 0.00003 3.14157 -3.14157 -0.00003 3.14157 -0.00001 -0.00004 3.14156 3.14159 -0.00002 -0.00001 3.14158 -3.14156 0.00002 0.00005 -3.14155 3.14158 0.00000 0.00004 -3.14154 0.00049 0.00049 0.00240 -0.00041 -0.00012 -0.00015 -0.00067 -0.00016 -0.00067 -0.00047 -0.00006 -0.00047 -0.00005 -0.00012 -0.00003 -0.00012 -0.00003 -0.00081 -0.00033 -0.00082 -0.00033 -0.00024 -0.00033 -0.00024 -0.00033 0.00000 -0.00011 0.00011 0.00000 -0.00012 0.00011 -0.00017 -0.00007 0.00024 -0.00017 -0.00007 0.00024 -0.00017 -0.00017 0.00034 0.00011 -0.00032 0.00021 0.00011 -0.00032 0.00021 -0.00030 0.00023 0.00007 -0.00030 0.00023 0.00007 -0.00047 0.00037 0.00010 -0.00047 0.00037 0.00010 -0.00040 -0.00021 0.00061 -0.00040 -0.00021 0.00061 -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 0.00000 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 0.00062 0.00061 0.00278 -0.00005 0.00000 0.00112 0.00002 0.00111 0.00002 -0.00111 0.00037 -0.00112 0.00038 -0.00079 0.00049 -0.00080 0.00049 -0.00142 0.00040 -0.00142 0.00040 -0.00069 -0.00004 -0.00068 -0.00004 -0.00043 0.00021 0.00022 -0.00043 0.00020 0.00023 0.00034 -0.00068 0.00034 0.00034 -0.00069 0.00035 -0.00010 -0.00009 0.00018 0.00077 -0.00067 -0.00010 0.00077 -0.00068 -0.00009 -0.00125 0.00163 -0.00038 -0.00125 0.00163 -0.00038 -0.00212 0.00186 0.00025 -0.00212 0.00187 0.00025 -0.00186 -0.00119 0.00306 -0.00185 -0.00120 0.00305 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00007 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00006 0.00000 -0.00002 0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00003 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00000 0.00002 0.00428 0.00428 0.00007 -0.00065 -0.00019 -0.00109 -0.00147 -0.00110 -0.00146 -0.00057 -0.00017 -0.00058 -0.00016 0.00049 -0.00041 0.00048 -0.00042 -0.00075 -0.00140 -0.00076 -0.00139 0.00002 -0.00106 0.00002 -0.00106 0.00041 -0.00076 0.00034 0.00042 -0.00077 0.00034 -0.00110 0.00018 0.00092 -0.00110 0.00018 0.00092 -0.00068 -0.00068 0.00135 0.00017 -0.00184 0.00167 0.00017 -0.00185 0.00168 -0.00044 0.00008 0.00036 -0.00044 0.00007 0.00037 -0.00080 0.00085 -0.00004 -0.00080 0.00086 -0.00005 -0.00046 -0.00009 0.00056 -0.00045 -0.00011 0.00056 -0.00039 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00001 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00004 -0.00001 0.00003 -0.00005 0.00005 -0.00005 0.00005 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00003 -0.00005 0.00006 0.00003 -0.00004 -0.00007 0.00490 0.00489 0.00286 -0.00070 -0.00019 0.00003 -0.00145 0.00001 -0.00144 -0.00168 0.00020 -0.00169 0.00021 -0.00030 0.00008 -0.00032 0.00007 -0.00216 -0.00100 -0.00218 -0.00099 -0.00067 -0.00110 -0.00065 -0.00110 -0.00002 -0.00054 0.00056 0.00000 -0.00056 0.00057 -0.00076 -0.00050 0.00126 -0.00075 -0.00051 0.00127 -0.00077 -0.00077 0.00154 0.00094 -0.00251 0.00157 0.00094 -0.00253 0.00159 -0.00170 0.00171 -0.00002 -0.00168 0.00170 -0.00001 -0.00292 0.00271 0.00021 -0.00292 0.00272 0.00020 -0.00233 -0.00129 0.00362 -0.00231 -0.00131 0.00361 -0.00036 -0.00003 0.00000 0.00005 0.00001 0.00006 -0.00001 -0.00004 -0.00002 -0.00005 0.00002 0.00003 0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00003 0.00006 0.00001 0.00010 0.00005 0.00003 0.00000 -0.00001 -0.00003 -0.00006 -0.00001 -0.00007 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00004 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00005 -0.00005 0.00001 0.00000 -0.00004 -0.00005 4.06905 4.06905 2.23785 2.49807 2.77249 2.71752 2.66477 2.71753 2.66476 2.77828 2.66625 2.77828 2.66624 2.67124 2.06956 2.67124 2.06956 2.66856 2.06699 2.66857 2.06699 2.68026 2.06547 2.68026 2.06547 1.89623 2.30250 2.08445 1.89623 2.30251 2.08445 1.86912 2.12293 2.29113 1.86912 2.12294 2.29113 2.19457 2.19454 1.89407 2.08781 2.11163 2.08375 2.08781 2.11164 2.08374 2.04948 2.12451 2.10919 2.04948 2.12452 2.10919 2.09118 2.09599 2.09601 2.09118 2.09598 2.09602 2.07786 2.07481 2.13052 2.07785 2.07482 2.13051 3.14134 3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 3.14159 -0.00001 0.00000 -3.14159 0.00001 3.14158 -3.14159 -0.00001 -3.14158 0.00001 0.00001 -3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00001 -3.14159 -3.14158 0.00001 3.14159 -0.00001 0.00001 -3.14158 0.00000 -3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002397 0.000316 0.008272 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.916067e-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 2 3 3 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 17 4 9 6 7 10 8 11 9 12 9 13 14 18 15 19 16 20 17 21 16 22 17 23 2.1507 2.1507 1.1827 1.3223 1.4672 1.438 1.4109 1.4381 1.4109 1.4711 1.4108 1.4711 1.4108 1.4137 1.0951 1.4137 1.0951 1.4133 1.0943 1.4133 1.0943 1.4187 1.0936 1.4187 1.0936 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0024|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003 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 6 6 7 5 5 8 5 5 9 6 6 9 3 3 7 5 5 14 6 6 15 7 7 16 8 8 17 10 10 16 11 11 17 1 1 12 2 2 13 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 17 17 17 7 10 10 8 11 11 9 12 12 9 13 13 7 8 8 14 18 18 15 19 19 16 20 20 17 21 21 16 22 22 17 23 23 12 14 14 13 15 15 108.6472 131.9546 119.3982 108.6463 131.9563 119.3974 107.1364 121.6637 131.1999 107.1359 121.6647 131.1994 125.7841 125.7818 108.4341 119.5688 121.1314 119.2997 119.569 121.1326 119.2984 117.5237 121.6274 120.8488 117.523 121.6288 120.8481 119.9832 119.9363 120.0805 119.9834 119.9349 120.0817 119.1861 118.9516 121.8623 119.1842 118.9532 121.8626 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0006 A40 4 3 9 20 -1 180.0061 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 5 5 12 12 5 5 9 9 6 6 13 13 6 6 9 9 5 5 18 18 6 6 19 19 7 7 20 20 8 8 21 21 10 10 22 22 11 11 23 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 8 11 8 11 9 12 9 12 14 18 14 18 9 13 9 13 15 19 15 19 3 8 3 8 16 20 16 20 3 7 3 7 17 21 17 21 16 22 16 22 17 23 17 23 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 -0.0002 179.9973 -180.0005 -0.003 0.0004 180.0022 180.0006 0.0025 179.9986 -0.0018 -0.0018 -180.0021 -0.0001 179.9985 -179.9979 0.0007 -179.9989 0.0014 -0.0017 -180.0014 -180.0034 -0.0004 -0.0055 -180.0025 -0.0013 -180.0001 -179.9989 0.0023 180.0033 0.0003 0.0049 -179.9981 0.0006 -179.9993 179.9988 -0.0011 0.0 179.9986 -179.9997 -0.0011 0.0015 179.9985 -179.9989 -0.0018 179.9989 -0.0006 -0.0022 -180.0018 -180.0002 -0.0009 -0.0003 179.999 -179.9983 0.0013 0.0031 -179.9974 179.9992 -0.0001 0.0021 -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 0 437.96143999999987 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2/rA:23IIN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s6;s3s7s8;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.965500 0.000000 6.014800 6.014750 0.000000 6.569716 6.569354 1.145900 0.000000 4.864882 6.291177 3.565708 4.693459 0.000000 6.291012 4.865077 3.565745 4.693449 1.450900 0.000000 4.304992 6.679077 2.467078 3.514824 1.407978 2.330829 0.000000 6.678968 4.305092 2.467069 3.514716 2.330797 1.408011 2.378000 0.000000 5.604401 5.604520 1.311600 2.457500 2.297079 2.297142 1.461582 1.461640 0.000000 4.363200 7.410918 4.819103 5.909803 1.383659 2.581102 2.413002 3.688343 3.612932 0.000000 7.410753 4.363329 4.819001 5.909609 2.581142 1.383584 3.688330 2.412885 3.612887 3.272300 0.000000 3.024754 8.036638 3.118949 3.902413 2.453130 3.654204 1.380003 3.731849 2.579788 2.849008 4.965879 0.000000 8.036422 3.024950 3.118764 3.902036 3.654113 2.453130 3.731731 1.379906 2.579710 4.965825 2.848913 5.055500 0.000000 3.034198 8.661779 5.177784 6.147626 2.389339 3.797042 2.741858 4.668092 4.178677 1.400561 4.647892 2.438690 6.024231 0.000000 8.661604 3.034304 5.177610 6.147284 3.797062 2.389308 4.668046 2.741717 4.178605 4.647892 1.400561 6.024270 2.438591 6.002300 0.000000 2.081773 8.933417 4.488268 5.297372 2.783442 4.211115 2.364462 4.685868 3.782352 2.446665 5.339267 1.395002 6.061378 1.408521 6.579876 0.000000 8.933231 2.081989 4.488166 5.297069 4.211071 2.783420 4.685815 2.364397 3.782344 5.339205 2.446530 6.061430 1.395078 6.579835 1.408331 6.882500 0.000000 5.191274 7.470088 5.722407 6.842720 2.160163 2.912619 3.409851 4.228877 4.456132 1.084759 3.128330 3.933636 5.364165 2.159509 4.522845 3.426865 5.463596 0.000000 7.470039 5.191294 5.722361 6.842605 2.912760 2.160094 4.228957 3.409751 4.456132 3.128425 1.084729 5.364307 3.933510 4.522941 2.159431 5.463781 3.426647 2.631200 0.000000 3.130002 8.495299 2.951700 3.440435 3.433017 4.476463 2.149682 4.259985 2.891490 3.933139 5.837987 1.084328 5.470937 3.433101 6.776921 2.175118 6.624119 5.017835 6.336003 0.000000 8.495181 3.130140 2.951507 3.439939 4.476482 3.433157 4.259953 2.149746 2.891490 5.838064 3.933169 5.471016 1.084452 6.777008 3.433096 6.624150 2.175283 6.336003 5.017835 5.688000 0.000000 3.112675 9.551720 6.261222 7.215429 3.368710 4.705052 3.829903 5.687866 5.263847 2.142396 5.378134 3.424214 7.022808 1.088047 6.769044 2.174019 7.477112 2.460806 5.061892 4.336843 7.817134 0.000000 9.551555 3.112705 6.261044 7.215069 4.705085 3.368664 5.687830 3.829762 5.263776 5.378134 2.142396 7.022853 3.424120 6.769044 1.088047 7.477170 2.173821 5.061792 2.460708 7.817050 4.336823 7.436500 0.000000 0.9368558 0.0598678 0.0562719 -9.94092 -9.94091 -9.92872 -9.92871 -9.92600 -9.92580 -9.92418 -9.92416 -9.92366 -9.92365 -1.08125 -0.86547 -0.80950 -0.80875 -0.75840 -0.71487 -0.70886 -0.70466 -0.66176 -0.62645 -0.61946 -0.56935 -0.56731 -0.54861 -0.51173 -0.48342 -0.47536 -0.47162 -0.44922 -0.43678 -0.42047 -0.41969 -0.41509 -0.41099 -0.39092 -0.38888 -0.37569 -0.35380 -0.34622 -0.32965 -0.32287 -0.31845 -0.31014 -0.28537 -0.26411 -0.25306 -0.24384 -0.24339 -0.23172 -0.20390 -0.20095 -0.12719 -0.09343 -0.07882 -0.06164 -0.05781 -0.04868 -0.02186 0.00756 0.03122 0.03347 0.04316 0.04346 0.04522 0.04999 0.08667 0.09375 0.09625 0.10216 0.12216 0.12542 0.12644 0.14393 0.15923 0.16167 0.17299 0.18110 0.20256 0.20404 0.21687 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.03479 0.96437 0.72794 1.06020 1.05891 0.29194 0.80870 0.84829 0.01011 0.03726 0.02807 1.03480 0.96435 0.72791 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AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2/rA:23IIN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s6;s3s7s8;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.190285 0.000000 6.134537 6.134460 0.000000 6.706912 6.706583 1.182707 0.000000 4.969386 6.411996 3.620132 4.784328 0.000000 6.411993 4.969398 3.620138 4.784291 1.467238 0.000000 4.414307 6.796692 2.487451 3.570573 1.438035 2.360084 0.000000 6.796713 4.414284 2.487436 3.570464 2.360084 1.438051 2.386817 0.000000 5.720915 5.720896 1.322292 2.504999 2.340660 2.340675 1.471089 1.471101 0.000000 4.435648 7.563378 4.890726 6.015464 1.410904 2.628950 2.459776 3.749042 3.676639 0.000000 7.563368 4.435673 4.890712 6.015371 2.628959 1.410895 3.749038 2.459773 3.676642 3.353760 0.000000 3.096304 8.188983 3.173582 3.985216 2.487631 3.704591 1.410815 3.774778 2.624620 2.871337 5.046708 0.000000 8.188991 3.096290 3.173535 3.984983 3.704585 2.487647 3.774763 1.410803 2.624615 5.046707 2.871346 5.135924 0.000000 3.097080 8.833172 5.269002 6.269936 2.440863 3.864002 2.814522 4.745297 4.261778 1.413718 4.744273 2.475250 6.126583 0.000000 8.833176 3.097097 5.268974 6.269766 3.864017 2.440870 4.745296 2.814514 4.261782 4.744285 1.413732 6.126591 2.475254 6.115394 0.000000 2.150656 9.091593 4.559871 5.398473 2.818940 4.263536 2.414660 4.740705 3.843053 2.452730 5.422382 1.413285 6.149068 1.418689 6.682545 0.000000 9.091600 2.150659 4.559839 5.398254 4.263539 2.818949 4.740699 2.414653 3.843059 5.422384 2.452732 6.149075 1.413299 6.682538 1.418675 6.973173 0.000000 5.265690 7.624102 5.803213 6.958604 2.188058 2.961988 3.463474 4.298790 4.528233 1.095122 3.210917 3.966295 5.448266 2.170990 4.618024 3.440573 5.548028 0.000000 7.624114 5.265706 5.803221 6.958554 2.962031 2.188064 4.298814 3.463484 4.528255 3.210950 1.095123 5.448293 3.966305 4.618042 2.170989 5.548059 3.440564 2.716593 0.000000 3.165396 8.678019 3.032338 3.542922 3.486041 4.551156 2.192531 4.328148 2.958850 3.965637 5.940830 1.094334 5.582343 3.466281 6.906140 2.186564 6.742801 5.060534 6.438858 0.000000 8.678046 3.165349 3.032300 3.542644 4.551154 3.486060 4.328144 2.192531 2.958859 5.940835 3.965641 5.582357 1.094330 6.906140 3.466273 6.742804 2.186566 6.438834 5.060539 5.834406 0.000000 3.150024 9.738322 6.356116 7.339122 3.432577 4.787061 3.908019 5.777872 5.353714 2.176593 5.494171 3.459421 7.137161 1.093581 6.899252 2.182618 7.594494 2.495395 5.180794 4.361040 7.955517 0.000000 9.738310 3.150078 6.356090 7.338946 4.787067 3.432571 5.777865 3.908011 5.353717 5.494169 2.176591 7.137162 3.459435 6.899237 1.093581 7.594491 2.182619 5.180760 2.495366 7.955511 4.361042 7.588008 0.000000 0.9060237 0.0575323 0.0540971 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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= 6328 NPrTT= 32223 LenC2= 5958 LenP2D= 20449. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 184 RedAO= T EigKep= 1.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -630.200265127814 -629.501830599296 0.698434528518 -630.268189131427 -0.766358532132 -630.464663546695 -0.196474415268 -630.468517317517 -0.003853770821 -630.474718402232 -0.006201084715 -630.474996855554 -0.000278453322 -630.475224385953 -0.000227530400 -630.475245109964 -0.000020724011 -630.475260959982 -0.000015850018 -630.475262694919 -0.000001734937 -630.475263114166 -0.000000419247 -630.475263117445 -0.000000003280 -630.475263119314 -0.000000001869 -630.475263119397 -0.000000000083 -630.475263119399 -0.000000000002 -630.475263119 16 6.124863183910e+02 -3.416632976242e+03 1.192701683245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137170. IVT= 122740 IEndB= 122740 NGot= 2818572288 MDV= 2673600839 LenX= 2673600839 LenY= 2673566542 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.52792343e-04 -5.04851049e-01 -1.28930777e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 53 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.021477872 0.003911566 0.000000024 0.021404716 0.003895952 0.000000583 -0.000009386 -0.066818080 0.000019647 0.000011127 0.080406655 -0.000014175 0.012050132 -0.007525323 -0.000014959 -0.012068490 -0.007441001 0.000018552 0.019062358 0.016243808 0.000017872 -0.019157875 0.016257206 -0.000016551 0.000016604 -0.001131541 -0.000012404 -0.007289926 -0.007789055 0.000000230 0.007299968 -0.007838914 0.000002476 -0.010345777 0.009405802 -0.000010167 0.010477001 0.009463807 0.000014565 -0.007883211 -0.011558390 0.000002113 0.007883744 -0.011671726 -0.000019448 0.004256518 -0.006764276 0.000007250 -0.004185243 -0.006585662 -0.000005139 0.001268437 -0.006530395 0.000000078 -0.001278136 -0.006550213 0.000000483 -0.004041940 0.005572858 0.000002760 0.004014318 0.005488780 0.000001211 -0.004670768 -0.001217653 -0.000003552 0.004663703 -0.001224203 0.000008552 0.080406655 0.014701753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -630.487792328207 -630.487879085549 -0.000086757342 -630.487766742172 0.000112343377 -630.487892939306 -0.000126197134 -630.487906745742 -0.000013806436 -630.487907649358 -0.000000903616 -630.487907779493 -0.000000130136 -630.487907783888 -0.000000004395 -630.487907784426 -0.000000000537 -630.487907784581 -0.000000000155 -630.487907784578 0.000000000003 -630.487907784576 0.000000000003 -630.487907785 12 6.114613055227e+02 -3.383839889687e+03 1.176917908644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137170. IVT= 122740 IEndB= 122740 NGot= 2818572288 MDV= 2673600839 LenX= 2673600839 LenY= 2673566542 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.166461 -14.123794 -9.989306 -9.968840 -9.968831 -9.950484 -9.950471 -9.936934 -9.936926 -9.936697 -9.936522 -9.931885 -9.931872 -9.931159 -9.931151 -1.056585 -0.857388 -0.802883 -0.799797 -0.751554 -0.710389 -0.704516 -0.695953 -0.654376 -0.625691 -0.618978 -0.570423 -0.566542 -0.544490 -0.508450 -0.476089 -0.474400 -0.463231 -0.446989 -0.434695 -0.419630 -0.419167 -0.411423 -0.410783 -0.389173 -0.384105 -0.374272 -0.348377 -0.348370 -0.327239 -0.323685 -0.318119 -0.306927 -0.283469 -0.260629 -0.252507 -0.244424 -0.244036 -0.233116 -0.206393 -0.204659 -0.138316 -0.103075 -0.083809 -0.076927 -0.073063 -0.055699 -0.027210 0.000449 0.031484 0.033553 0.041561 0.042879 0.044752 0.047444 0.082460 0.089993 0.091142 0.092518 0.111250 0.111656 0.124085 0.135690 0.145742 0.151452 0.165798 0.173729 0.194256 0.197080 0.208370 0.217861 0.241305 0.244472 0.256201 0.271447 0.272498 0.278041 0.285182 0.290000 0.297356 0.314738 0.321738 0.324973 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3.071511 1.940568 2.789658 3.909147 2.141243 1.136582 1.150321 2.372178 2.315728 2.624376 2.710619 2.296482 2.705610 2.685520 2.434863 2.751215 2.940365 2.803716 2.227352 2.748979 2.760510 2.320408 2.522814 2.681694 2.778688 2.653441 3.009179 3.004773 2.766020 3.383801 2.542681 2.802980 3.731885 2.968338 2.899675 2.833837 2.857199 57.391373 57.393347 57.394149 57.400205 57.380580 57.409535 57.412460 57.399185 57.401811 57.389132 57.396780 57.383004 57.379450 80.077512 80.057330 6.114613055227D+02 PT609.200S 2017-07-18T08:54:00.000+02:00 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 I I N N C C C C C C C C C C C C C H H H H H H 0.129409 0.129332 -0.026516 -0.003475 0.307074 0.307004 0.165154 0.165050 -0.115618 -0.407403 -0.407388 -0.346466 -0.346563 -0.161193 -0.161161 -0.403299 -0.403175 0.260950 0.260961 0.278062 0.278017 0.250621 0.250622 0.00000 -9.95048 -9.95047 -9.93693 -9.93693 -9.93670 -9.93652 -9.93189 -9.93187 -9.93116 -9.93115 -1.05658 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176 177 178 179 180 181 182 183 184 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.16646 -14.12379 -9.98931 -9.96884 -9.96883 -9.95048 -9.95047 -9.93693 -9.93693 -9.93670 -9.93652 -9.93189 -9.93187 -9.93116 -9.93115 -1.05658 -0.85739 -0.80288 -0.79980 -0.75155 -0.71039 -0.70452 -0.69595 -0.65438 -0.62569 -0.61898 -0.57042 -0.56654 -0.54449 -0.50845 -0.47609 -0.47440 -0.46323 -0.44699 -0.43470 -0.41963 -0.41917 -0.41142 -0.41078 -0.38917 -0.38410 -0.37427 -0.34838 -0.34837 -0.32724 -0.32368 -0.31812 -0.30693 -0.28347 -0.26063 -0.25251 -0.24442 -0.24404 -0.23312 -0.20639 -0.20466 -0.13832 -0.10307 -0.08381 -0.07693 -0.07306 -0.05570 -0.02721 0.00045 0.03148 0.03355 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.03629 0.95888 0.71491 1.05764 1.05916 0.31033 0.81885 0.85599 0.00952 0.03696 0.02923 1.03629 0.95888 0.71491 1.05764 1.05916 0.31034 0.81885 0.85599 0.00952 0.03696 0.02923 1.15946 0.83059 0.88922 0.52815 0.94908 1.03883 1.02782 0.34067 -0.04615 0.32061 1.16059 0.82945 0.96686 0.86435 0.66704 0.94558 1.01526 0.14610 0.15334 0.26730 1.17431 0.81378 0.75158 0.44900 0.91188 0.91237 0.79535 -0.11957 -0.18576 0.22045 1.17431 0.81378 0.75158 0.44900 0.91188 0.91236 0.79535 -0.11955 -0.18575 0.22045 1.17434 0.81378 0.75477 0.44282 0.90973 0.89573 0.80427 -0.06331 -0.10383 0.22559 1.17434 0.81378 0.75478 0.44282 0.90973 0.89572 0.80427 -0.06333 -0.10381 0.22560 1.17408 0.81406 0.73945 0.31968 0.93058 0.77747 0.95481 0.10091 0.01569 0.23342 1.17436 0.81402 0.75176 0.55153 0.91212 0.94383 0.76149 0.06193 0.18025 0.23820 1.17436 0.81402 0.75176 0.55153 0.91211 0.94383 0.76149 0.06192 0.18025 0.23820 1.17433 0.81400 0.74886 0.55303 0.90217 0.94295 0.78588 -0.03575 0.23069 0.22275 1.17433 0.81400 0.74886 0.55303 0.90217 0.94295 0.78588 -0.03576 0.23069 0.22275 1.17440 0.81410 0.75627 0.51268 0.92555 0.91282 0.77146 0.01348 0.05987 0.22662 1.17440 0.81410 0.75627 0.51268 0.92554 0.91283 0.77146 0.01348 0.05988 0.22661 1.17455 0.81400 0.74717 0.66985 0.77763 0.92872 0.80969 0.07467 0.07939 0.28426 1.17455 0.81400 0.74718 0.66985 0.77762 0.92873 0.80969 0.07467 0.07938 0.28426 0.51453 0.23056 0.51453 0.23057 0.51264 0.21486 0.51264 0.21485 0.51312 0.23653 0.51312 0.23653 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 I I N N C C C C C C C C C C C C C H H H H H H 0.112240 0.112237 -0.038287 -0.015857 0.276609 0.276596 0.146109 0.146104 -0.060157 -0.389490 -0.389484 -0.338899 -0.338901 -0.167241 -0.167250 -0.359922 -0.359918 0.254906 0.254906 0.272500 0.272506 0.250348 0.250347 0.00000 -4.08334836e-05 -5.72533845e-01 -3.45270342e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -1.4552 -0.0001 1.4552 -132.3483 -118.2033 -132.4460 -0.0003 0.0004 0.0009 -4.6824 9.4625 -4.7801 -0.0003 0.0004 0.0009 -0.0007 -60.1127 -0.0076 -0.0027 4.3215 -0.0003 0.0003 5.9671 -0.0049 -0.0015 -9770.3614 -1653.4145 -179.4721 0.0372 -0.0351 0.0052 -0.0173 -0.0414 -0.0256 -1872.4926 -1815.2608 -310.3261 0.0028 -0.0076 0.0090 0 -630.4879078 3.118E-9 6.345E-4 -3.4812622,7.03515,-3.5538878,-0.0002544,0.0002894,0.0006745 C01 [X(C13H6I2N2)] -0.0000408 -0.5725338 -0.0000345 @ -0.000468589 0.000143124 -0.000000383 0.000468490 0.000141036 0.000000069 0.000006455 -0.002811704 0.000001616 -0.000003461 0.002396992 -0.000000245 -0.000319943 -0.000412587 -0.000001006 0.000321285 -0.000397593 0.000001960 0.000166090 0.000329506 0.000002702 -0.000178580 0.000326558 0.000000874 0.000000602 -0.000669110 -0.000002473 0.000103114 0.000747620 0.000000181 -0.000093353 0.000744571 -0.000002403 -0.000876904 0.000131060 -0.000002190 0.000885596 0.000120002 -0.000001337 -0.000636424 -0.000549696 -0.000001372 0.000626915 -0.000557243 0.000003247 0.001954039 0.000061105 -0.000000107 -0.001954821 0.000074755 -0.000000051 0.000235247 0.000099477 0.000000454 -0.000236707 0.000100605 -0.000000010 0.000031744 -0.000341000 0.000000891 -0.000032233 -0.000338094 -0.000000208 0.000124883 0.000329756 0.000001339 -0.000123445 0.000330862 -0.000001546 437.96143999999987 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2/rA:23IIN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s6;s3s7s8;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000125205 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H6I2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 437.96143999999987 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2/rA:23IIN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s6;s3s7s8;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14797.inp" -scrdir="/scratch/" chk=000125205-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 000125205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 127 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 126.9004000 126.9004000 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 2 2 0 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 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| 0.002812 0.000634 0.011144 0.002821 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.047389e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 964.9727469292 184 422 184 56 56 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 23 23 23 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 0 437.96143999999987 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2/rA:23IIN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s6;s3s7s8;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.190286 0.000000 6.134537 6.134460 0.000000 6.706913 6.706583 1.182707 0.000000 4.969386 6.411996 3.620131 4.784327 0.000000 6.411993 4.969398 3.620138 4.784291 1.467239 0.000000 4.414307 6.796693 2.487451 3.570573 1.438034 2.360085 0.000000 6.796714 4.414284 2.487436 3.570465 2.360083 1.438051 2.386817 0.000000 5.720915 5.720896 1.322292 2.504999 2.340659 2.340675 1.471089 1.471101 0.000000 4.435648 7.563379 4.890726 6.015465 1.410905 2.628951 2.459776 3.749043 3.676640 0.000000 7.563368 4.435673 4.890712 6.015371 2.628960 1.410895 3.749038 2.459773 3.676642 3.353760 0.000000 3.096304 8.188983 3.173583 3.985216 2.487631 3.704592 1.410815 3.774778 2.624620 2.871337 5.046708 0.000000 8.188991 3.096290 3.173535 3.984984 3.704585 2.487646 3.774763 1.410803 2.624615 5.046707 2.871346 5.135924 0.000000 3.097080 8.833172 5.269002 6.269936 2.440864 3.864002 2.814522 4.745297 4.261778 1.413718 4.744273 2.475250 6.126583 0.000000 8.833176 3.097097 5.268973 6.269765 3.864017 2.440868 4.745295 2.814514 4.261781 4.744285 1.413732 6.126591 2.475253 6.115394 0.000000 2.150657 9.091593 4.559871 5.398472 2.818940 4.263537 2.414660 4.740705 3.843053 2.452731 5.422382 1.413284 6.149068 1.418689 6.682545 0.000000 9.091601 2.150660 4.559839 5.398254 4.263539 2.818948 4.740699 2.414653 3.843059 5.422384 2.452732 6.149075 1.413299 6.682538 1.418675 6.973173 0.000000 5.265690 7.624103 5.803213 6.958604 2.188059 2.961988 3.463474 4.298790 4.528233 1.095122 3.210917 3.966295 5.448266 2.170990 4.618024 3.440573 5.548028 0.000000 7.624114 5.265707 5.803221 6.958555 2.962032 2.188064 4.298814 3.463484 4.528255 3.210950 1.095124 5.448294 3.966305 4.618043 2.170989 5.548059 3.440564 2.716593 0.000000 3.165396 8.678020 3.032338 3.542922 3.486041 4.551157 2.192532 4.328149 2.958850 3.965637 5.940831 1.094334 5.582343 3.466281 6.906140 2.186564 6.742802 5.060534 6.438858 0.000000 8.678047 3.165349 3.032300 3.542644 4.551155 3.486060 4.328145 2.192531 2.958859 5.940835 3.965642 5.582357 1.094330 6.906141 3.466273 6.742805 2.186566 6.438834 5.060540 5.834407 0.000000 3.150024 9.738322 6.356116 7.339122 3.432577 4.787061 3.908018 5.777872 5.353714 2.176592 5.494171 3.459422 7.137161 1.093581 6.899252 2.182619 7.594494 2.495395 5.180794 4.361040 7.955517 0.000000 9.738311 3.150079 6.356090 7.338947 4.787068 3.432571 5.777865 3.908011 5.353717 5.494170 2.176591 7.137162 3.459435 6.899238 1.093582 7.594491 2.182619 5.180760 2.495366 7.955512 4.361043 7.588008 0.000000 C13H6I2N2 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 0 437.96143999999987 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,5,6,7,8,9,1,2,4,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.2/rA:23IIN2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s6;s3s7s8;s5;s6;s7;s8;s10;s11;s1s12s14;s2s13s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9060237 0.0575323 0.0540971 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= 6328 NPrTT= 32223 LenC2= 5958 LenP2D= 20449. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 184 RedAO= T EigKep= 1.41D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 180 180 180 180 180 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -630.234269538804 -629.523861554379 0.710407984426 -630.283653106206 -0.759791551827 -630.476066153953 -0.192413047748 -630.477592443457 -0.001526289504 -630.486577066177 -0.008984622720 -630.487045884333 -0.000468818155 -630.487855171518 -0.000809287185 -630.487892564218 -0.000037392701 -630.487905729668 -0.000013165450 -630.487907478309 -0.000001748640 -630.487907774436 -0.000000296127 -630.487907782840 -0.000000008404 -630.487907784013 -0.000000001174 -630.487907784133 -0.000000000120 -630.487907784142 -0.000000000009 -630.487907784 16 6.114613025586e+02 -3.383839849449e+03 1.176917892177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137466. IVT= 123036 IEndB= 123036 NGot= 2818572288 MDV= 2673600543 LenX= 2673600543 LenY= 2673566246 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571870 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021637. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.96D-15 1.39D-09 XBig12= 1.09D+03 2.75D+01. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.96D-15 1.39D-09 XBig12= 7.89D+02 7.08D+00. 69 vectors produced by pass 2 Test12= 9.96D-15 1.39D-09 XBig12= 1.00D+01 3.67D-01. 69 vectors produced by pass 3 Test12= 9.96D-15 1.39D-09 XBig12= 7.30D-03 2.82D-02. 68 vectors produced by pass 4 Test12= 9.96D-15 1.39D-09 XBig12= 3.77D-06 3.76D-04. 19 vectors produced by pass 5 Test12= 9.96D-15 1.39D-09 XBig12= 7.48D-10 2.70D-06. 2 vectors produced by pass 6 Test12= 9.96D-15 1.39D-09 XBig12= 2.21D-13 9.34D-08. 1 vectors produced by pass 7 Test12= 9.96D-15 1.39D-09 XBig12= 1.26D-15 4.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 369 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.705 0.020 223.401 0.001 -0.003 61.654 684.990 -0.016 653.607 0.004 -0.019 90.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1118.200S 2017-07-18T08:56:25.000+02:00 -14.16646 -14.12379 -9.98931 -9.96884 -9.96883 -9.95048 -9.95047 -9.93693 -9.93693 -9.93670 -9.93652 -9.93189 -9.93187 -9.93116 -9.93115 -1.05658 -0.85739 -0.80288 -0.79980 -0.75155 -0.71039 -0.70452 -0.69595 -0.65438 -0.62569 -0.61898 -0.57042 -0.56654 -0.54449 -0.50845 -0.47609 -0.47440 -0.46323 -0.44699 -0.43470 -0.41963 -0.41917 -0.41142 -0.41078 -0.38917 -0.38410 -0.37427 -0.34838 -0.34837 -0.32724 -0.32368 -0.31812 -0.30693 -0.28347 -0.26063 -0.25251 -0.24442 -0.24404 -0.23312 -0.20639 -0.20466 -0.13832 -0.10307 -0.08381 -0.07693 -0.07306 -0.05570 -0.02721 0.00045 0.03148 0.03355 0.04156 0.04288 0.04475 0.04744 0.08246 0.08999 0.09114 0.09252 0.11125 0.11166 0.12408 0.13569 0.14574 0.15145 0.16580 0.17373 0.19426 0.19708 0.20837 0.21786 0.24131 0.24447 0.25620 0.27145 0.27250 0.27804 0.28518 0.29000 0.29736 0.31474 0.32174 0.32497 0.32675 0.33634 0.34999 0.35832 0.36127 0.36438 0.36746 0.37071 0.37081 0.37103 0.39166 0.39185 0.40327 0.41915 0.42109 0.42341 0.42971 0.43437 0.45436 0.45461 0.46069 0.46680 0.48092 0.48427 0.49609 0.52267 0.52592 0.56160 0.57060 0.57939 0.60868 0.61363 0.62390 0.62548 0.62884 0.63036 0.68851 0.72890 0.75169 0.75691 0.76051 0.78769 0.79987 0.85849 0.88196 0.88792 0.92800 0.93370 0.94649 0.96054 0.97776 0.98019 0.99905 1.00227 1.02571 1.03902 1.13154 1.14045 1.16462 1.19390 1.19601 1.21393 1.24392 1.28558 1.29437 1.33042 1.35454 1.39935 1.42593 12.78341 13.21300 22.22309 22.42138 22.48365 22.54794 22.56633 22.59475 22.60974 22.65873 22.69399 22.70710 22.71501 22.76680 22.78992 31.26048 31.48789 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 I I N N C C C C C C C C C C C C C H H H H H H 0.112239 0.112237 -0.038288 -0.015857 0.276608 0.276596 0.146110 0.146104 -0.060157 -0.389490 -0.389484 -0.338899 -0.338901 -0.167241 -0.167250 -0.359921 -0.359918 0.254906 0.254906 0.272500 0.272505 0.250348 0.250346 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 17 I I N N C C C C C C C C C C C C C 0.112239 0.112237 -0.038288 -0.015857 0.276608 0.276596 0.146110 0.146104 -0.060157 -0.134584 -0.134578 -0.066399 -0.066395 0.083107 0.083097 -0.359921 -0.359918 0.00000 3.64977964e-05 -5.72533014e-01 3.41475268e-05 4.11704566e+02 2.00908886e-02 2.23401179e+02 1.41257777e-03 -3.41022082e-03 6.16535822e+01 -1.6905 -0.0004 -0.0003 0.0003 5.9149 9.4123 26.1677 71.6076 84.1631 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 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 26.1633 71.6076 84.1603 86.1675 96.0679 131.2448 155.8387 185.2020 204.6017 252.1519 288.4238 330.8425 345.0099 431.0415 432.8764 446.0429 462.3397 470.5766 513.9950 537.2018 577.6596 603.8356 638.7606 660.9449 717.2613 741.8851 762.7994 770.4585 815.1147 838.9366 884.3630 888.8402 933.5996 958.1827 958.1907 988.3516 1051.6158 1055.5600 1055.5669 1140.1940 1143.3019 1221.4883 1234.7160 1275.1318 1291.5404 1349.2121 1365.8266 1380.0883 1420.6242 1421.5897 1440.1631 1466.1274 1559.5405 1562.2257 1593.4131 1606.4959 2038.5066 3139.2529 3141.9303 3152.7206 3153.4073 3170.5830 3171.2446 15.4060 15.5247 6.9140 15.0482 6.4620 51.9911 4.1996 8.1068 6.8983 11.5366 5.6419 6.0587 5.6020 3.2357 9.6318 3.3116 7.8178 10.1116 7.8869 5.6061 3.6730 5.6778 7.3657 9.0540 6.3498 4.2134 2.6820 7.8641 1.3053 1.7884 1.4483 1.5111 8.4803 1.4157 1.3514 6.9115 2.4453 1.8842 4.8414 1.4836 1.6022 3.0292 1.7580 1.3447 1.8536 2.5883 7.3111 11.7204 3.1223 4.0881 3.1796 5.1549 8.1245 7.3198 7.8474 7.4937 13.8722 1.0896 1.0895 1.0928 1.0929 1.0957 1.0959 0.0062 0.0469 0.0289 0.0658 0.0351 0.5276 0.0601 0.1638 0.1701 0.4322 0.2765 0.3907 0.3929 0.3542 1.0634 0.3882 0.9846 1.3193 1.2276 0.9532 0.7221 1.2197 1.7707 2.3304 1.9247 1.3663 0.9195 2.7504 0.5110 0.7416 0.6674 0.7034 4.3549 0.7658 0.7311 3.9778 1.5933 1.2369 3.1783 1.1364 1.2339 2.6629 1.5791 1.2882 1.8217 2.7761 8.0357 13.1525 3.7127 4.8676 3.8855 6.5285 11.6424 10.5254 11.7391 11.3948 33.9641 6.3267 6.3370 6.3996 6.4032 6.4894 6.4936 0.0063 0.0215 0.0000 0.3601 0.1448 0.0418 0.0000 0.2161 0.0363 6.5838 0.0014 1.2373 0.0000 24.4063 0.4051 0.0000 0.0859 1.5148 0.0536 0.6059 0.0000 9.7261 1.1502 64.9215 0.0075 6.1925 0.0000 0.1052 90.1309 0.0000 0.0001 34.7610 87.8347 0.0000 0.6532 20.7912 1.1960 45.7204 3.6425 2.9048 0.0128 0.0069 21.5104 9.0573 1.8328 0.5126 34.4157 0.1385 107.0364 43.4269 43.9659 84.2673 12.1596 0.2807 84.2660 0.9843 601.6921 2.2621 7.9786 0.0116 2.1395 1.0088 10.3284 53 53 7 7 6 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 -0.25 0.00 0.00 -0.26 0.00 0.00 -0.27 0.00 0.00 -0.27 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.29 0.00 0.00 -0.29 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.14 -0.05 0.15 0.00 0.05 0.15 0.00 0.00 -0.25 0.00 0.00 -0.25 0.00 0.01 -0.26 0.00 -0.01 -0.26 0.00 -0.02 -0.25 0.00 0.02 -0.25 0.00 0.00 -0.25 0.00 0.07 -0.21 0.00 -0.07 -0.21 0.00 -0.04 -0.18 0.00 0.04 -0.18 0.00 0.07 -0.14 0.00 -0.07 -0.14 0.00 0.01 -0.13 0.00 -0.01 -0.13 0.00 0.13 -0.23 0.00 -0.13 -0.23 0.00 -0.10 -0.16 0.00 0.10 -0.16 0.00 0.10 -0.12 0.00 -0.10 -0.12 0.00 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 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