Gaussian 09 GINC-KIMIK2023 CBGUSER 000096843 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 231.16100319999987 0 1 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,6,5,13,8,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:27FON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s2s3s5;s2s4s6;s5;s5;s6;s6;s1s9;s10;s11;s12;s13s14;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6757.inp" -scrdir="/scratch/" chk=000096843.chk nprocshared=4 mem=7GB #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 000096843 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 3 4 5 5 5 6 6 6 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 13 7 8 4 7 8 7 9 10 8 11 12 13 19 14 20 15 21 16 22 17 17 23 18 24 18 25 26 27 1.3393 1.3611 1.3573 1.3824 1.3126 1.3068 1.4339 1.3993 1.3992 1.4427 1.3949 1.3948 1.3948 1.0872 1.3948 1.0876 1.3949 1.087 1.3949 1.0873 1.3948 1.3949 1.0862 1.3949 1.0861 1.3949 1.0861 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 4 3 7 7 9 8 8 11 2 2 3 2 2 4 5 5 13 5 5 14 6 6 15 6 6 16 1 1 9 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 7 8 9 10 10 11 12 12 3 5 5 4 6 6 13 19 19 14 20 20 15 21 21 16 22 22 9 17 17 17 23 23 18 24 24 18 25 25 14 26 26 16 27 27 100.7174 105.8904 105.6013 120.3085 120.3096 119.3819 120.0415 119.9599 119.9986 113.5819 115.947 130.4711 114.2089 115.6212 130.1699 120.31 121.8768 117.8133 120.3081 121.0185 118.6734 120.0039 122.1256 117.8705 120.0031 121.2618 118.7351 120.0005 120.0006 119.9989 119.9999 120.0229 119.9772 119.9961 120.0331 119.9708 119.9983 120.0207 119.981 120.0012 119.9813 120.0175 120.0 119.9992 120.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 8 7 7 7 4 4 3 3 9 9 10 10 7 7 10 10 7 7 9 9 11 11 12 12 8 8 12 12 8 8 11 11 5 5 19 19 5 5 20 20 6 6 21 21 6 6 22 22 1 1 9 9 10 10 23 23 11 11 24 24 12 12 25 25 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 8 8 4 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 5 4 6 8 2 5 2 6 2 3 2 3 13 19 13 19 14 20 14 20 2 4 2 4 15 21 15 21 16 22 16 22 1 17 1 17 17 23 17 23 18 24 18 24 18 25 18 25 14 26 14 26 13 26 13 26 16 27 16 27 15 27 15 27 -0.0092 179.9509 -0.0119 -179.9797 -0.0304 0.0251 -179.9278 0.0269 179.9889 -0.052 179.8999 -179.9999 -0.0479 -179.9572 0.0507 -0.0089 179.999 179.9524 -0.0404 0.0041 -179.9888 -0.0022 -179.9638 -179.951 0.0875 -179.9487 0.0435 0.0 179.9923 179.9535 -0.0424 0.0047 -179.9912 -179.9329 0.0045 0.0596 179.9969 0.005 179.9908 179.9981 -0.0162 0.0 179.9967 -179.9926 0.0041 -0.0095 -179.9966 179.9866 -0.0006 179.9421 -0.0443 0.0047 -179.9817 -0.0095 179.9769 -179.9952 -0.0088 -0.0047 179.9993 179.9986 0.0027 0.0095 -179.9946 179.9966 -0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 6912 LenP2D= 23065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.39D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01524 0.01640 0.01961 0.01962 0.01980 0.02045 0.02105 0.02125 0.02131 0.02146 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02427 0.02521 0.14637 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.20612 0.21999 0.22001 0.22016 0.23485 0.23586 0.24872 0.24988 0.25000 0.25000 0.25000 0.25033 0.33382 0.35087 0.35123 0.35149 0.35211 0.35258 0.35263 0.35265 0.35281 0.35477 0.38002 0.40108 0.41965 0.42208 0.42254 0.42491 0.43451 0.45889 0.46245 0.46435 0.46477 0.46484 0.46485 0.46723 0.47577 0.50263 0.51159 0.56115 0.59863 0.62454 RFO step: Lambda=-2.20954051D-05. 1 2 3 0.00254071 0.00000317 0.00000000 0.00000153 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.65395 2.68084 2.68175 2.70521 2.53642 2.53981 2.75437 2.68324 2.68911 2.75335 2.68604 2.68880 2.64967 2.06637 2.66260 2.06708 2.66470 2.06872 2.66149 2.06869 2.65810 2.67402 2.06836 2.67443 2.06986 2.67674 2.06975 2.06731 2.07034 1.79590 1.86831 1.86853 2.10594 2.07926 2.09798 2.11370 2.07640 2.09309 1.94700 2.09168 2.24450 1.94504 2.09182 2.24632 2.06109 2.11928 2.10281 2.09081 2.07738 2.11499 2.09108 2.08913 2.10297 2.09107 2.07762 2.11449 2.06328 2.07051 2.14939 2.10856 2.09036 2.08426 2.09911 2.08870 2.09537 2.09941 2.08800 2.09577 2.05853 2.09640 2.12826 2.09260 2.09495 2.09563 -0.00002 -3.14157 -0.00007 -3.14159 -0.00014 0.00009 -3.14155 0.00013 -3.14155 -0.00051 3.14113 3.14108 -0.00046 -3.14158 0.00002 0.00001 -3.14158 -3.14159 -0.00002 0.00001 3.14157 0.00032 -3.14118 -3.14131 0.00037 3.14157 -0.00001 0.00002 -3.14157 -3.14157 0.00001 -0.00002 3.14157 -3.14157 -0.00002 0.00001 3.14157 -0.00001 3.14158 -3.14157 0.00002 -0.00001 3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 3.14157 -0.00004 0.00001 3.14159 0.00000 -3.14158 -3.14159 0.00002 -0.00001 3.14158 3.14158 -0.00002 0.00001 -3.14158 -3.14159 0.00001 0.00213 -0.00023 0.00032 0.00015 -0.00185 -0.00184 -0.00005 0.00016 -0.00007 -0.00004 -0.00012 -0.00001 -0.00032 -0.00026 -0.00028 -0.00006 -0.00017 -0.00014 -0.00024 -0.00010 -0.00053 0.00006 -0.00008 -0.00031 -0.00012 -0.00025 -0.00009 -0.00021 -0.00011 -0.00023 0.00013 0.00012 0.00007 0.00009 -0.00016 0.00002 0.00011 -0.00013 0.00007 -0.00041 0.00034 -0.00009 -0.00034 0.00044 -0.00021 0.00007 0.00014 0.00020 -0.00017 -0.00004 0.00008 -0.00007 -0.00001 0.00002 -0.00006 0.00004 -0.00007 -0.00033 0.00040 -0.00012 0.00007 0.00005 -0.00005 0.00010 -0.00005 0.00000 0.00010 -0.00010 -0.00011 -0.00001 0.00012 0.00008 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00317 0.00081 0.00130 0.00125 -0.00140 -0.00098 -0.00084 -0.00040 -0.00025 -0.00131 -0.00073 -0.00024 -0.00138 -0.00074 -0.00117 -0.00046 -0.00117 -0.00029 -0.00121 -0.00041 -0.00148 -0.00050 -0.00015 -0.00116 -0.00030 -0.00097 -0.00028 -0.00076 -0.00044 0.00118 0.00058 0.00068 -0.00025 -0.00006 0.00031 -0.00027 0.00020 0.00007 -0.00102 0.00038 0.00063 -0.00142 0.00044 0.00098 -0.00156 0.00007 0.00149 0.00016 -0.00108 0.00093 -0.00001 -0.00111 0.00112 -0.00035 -0.00089 0.00123 -0.00075 -0.00133 0.00207 -0.00005 0.00015 -0.00010 -0.00010 0.00022 -0.00012 0.00011 0.00016 -0.00027 -0.00094 -0.00001 0.00095 0.00028 -0.00014 -0.00013 -0.00001 0.00003 -0.00004 0.00000 -0.00007 0.00005 0.00001 0.00007 0.00003 0.00004 0.00008 0.00002 0.00006 -0.00003 -0.00002 -0.00001 0.00000 0.00005 0.00003 0.00003 0.00001 -0.00006 -0.00001 -0.00009 -0.00004 -0.00003 -0.00004 0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00004 -0.00003 0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00327 -0.00047 0.00061 -0.00028 -0.00223 -0.00230 0.00061 0.00099 0.00030 0.00083 0.00052 0.00050 0.00020 -0.00029 0.00026 0.00020 0.00057 -0.00015 0.00039 0.00006 -0.00025 0.00077 -0.00008 0.00026 -0.00007 0.00031 -0.00001 -0.00009 0.00006 -0.00200 -0.00036 -0.00031 0.00046 0.00026 -0.00072 0.00033 0.00022 -0.00055 0.00150 -0.00230 0.00080 0.00118 -0.00212 0.00094 -0.00035 0.00019 0.00017 0.00102 -0.00060 -0.00042 0.00041 0.00002 -0.00044 0.00034 -0.00010 -0.00024 -0.00005 -0.00089 0.00094 -0.00057 0.00029 0.00028 -0.00025 0.00054 -0.00029 -0.00010 0.00063 -0.00053 -0.00032 -0.00011 0.00043 0.00014 0.00011 -0.00026 0.00007 -0.00010 0.00024 -0.00001 0.00046 -0.00032 -0.00014 -0.00043 -0.00016 0.00024 0.00004 0.00027 0.00007 0.00003 0.00001 0.00000 -0.00002 -0.00007 -0.00001 -0.00005 0.00002 0.00002 -0.00027 0.00009 -0.00020 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00003 -0.00009 0.00006 -0.00007 0.00008 0.00004 0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00008 0.00010 -0.00007 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00644 0.00034 0.00192 0.00097 -0.00363 -0.00328 -0.00022 0.00059 0.00005 -0.00048 -0.00021 0.00026 -0.00118 -0.00103 -0.00092 -0.00026 -0.00060 -0.00045 -0.00083 -0.00035 -0.00173 0.00027 -0.00023 -0.00090 -0.00037 -0.00067 -0.00029 -0.00085 -0.00039 -0.00083 0.00022 0.00037 0.00021 0.00020 -0.00041 0.00006 0.00041 -0.00047 0.00048 -0.00191 0.00143 -0.00024 -0.00168 0.00192 -0.00191 0.00026 0.00166 0.00118 -0.00168 0.00050 0.00040 -0.00109 0.00069 -0.00001 -0.00099 0.00100 -0.00080 -0.00222 0.00302 -0.00062 0.00044 0.00018 -0.00035 0.00076 -0.00041 0.00001 0.00079 -0.00080 -0.00126 -0.00012 0.00138 0.00042 -0.00003 -0.00039 0.00006 -0.00007 0.00020 -0.00001 0.00039 -0.00028 -0.00013 -0.00036 -0.00014 0.00028 0.00012 0.00029 0.00013 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00004 -0.00028 0.00000 -0.00024 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00000 0.00003 0.00004 -0.00005 0.00003 -0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00005 0.00007 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.66039 2.68118 2.68367 2.70618 2.53279 2.53654 2.75414 2.68383 2.68915 2.75287 2.68583 2.68906 2.64848 2.06534 2.66169 2.06683 2.66409 2.06828 2.66066 2.06834 2.65637 2.67428 2.06813 2.67353 2.06949 2.67607 2.06946 2.06647 2.06995 1.79507 1.86853 1.86890 2.10615 2.07946 2.09757 2.11376 2.07681 2.09262 1.94749 2.08977 2.24593 1.94480 2.09014 2.24824 2.05918 2.11954 2.10447 2.09199 2.07570 2.11550 2.09148 2.08804 2.10366 2.09106 2.07664 2.11549 2.06248 2.06829 2.15241 2.10795 2.09079 2.08444 2.09876 2.08946 2.09496 2.09942 2.08879 2.09497 2.05727 2.09628 2.12964 2.09302 2.09492 2.09525 0.00004 3.14155 0.00013 3.14159 0.00025 -0.00018 3.14151 -0.00024 3.14150 -0.00024 3.14125 3.14137 -0.00033 -3.14159 0.00001 0.00000 3.14159 3.14158 0.00000 -0.00001 -3.14158 0.00029 -3.14146 -3.14131 0.00013 3.14158 -0.00002 -0.00001 3.14158 -3.14157 0.00001 0.00001 -3.14158 3.14156 0.00001 -0.00003 -3.14158 0.00001 -3.14159 3.14158 -0.00002 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000 -3.14156 0.00003 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002127 0.000314 0.008203 0.002542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.880212e-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 R26 R27 R28 R29 1 2 2 3 3 4 5 5 5 6 6 6 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 13 7 8 4 7 8 7 9 10 8 11 12 13 19 14 20 15 21 16 22 17 17 23 18 24 18 25 26 27 1.4044 1.4186 1.4191 1.4315 1.3422 1.344 1.4575 1.4199 1.423 1.457 1.4214 1.4229 1.4021 1.0935 1.409 1.0939 1.4101 1.0947 1.4084 1.0947 1.4066 1.415 1.0945 1.4152 1.0953 1.4165 1.0953 1.094 1.0956 -DE/DX = 0.0021|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0018|-DE/DX = -0.0018|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 7 4 3 7 7 9 8 8 11 2 2 3 2 2 4 5 5 13 5 5 14 6 6 15 6 6 16 1 1 9 10 10 17 11 11 18 12 12 18 13 13 14 15 15 16 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 7 8 9 10 10 11 12 12 3 5 5 4 6 6 13 19 19 14 20 20 15 21 21 16 22 22 9 17 17 17 23 23 18 24 24 18 25 25 14 26 26 16 27 27 102.8972 107.046 107.0591 120.6615 119.1329 120.2056 121.1059 118.9688 119.9253 111.5551 119.8445 128.6003 111.4425 119.8527 128.7048 118.092 121.4259 120.4822 119.7947 119.0251 121.1802 119.8103 119.6983 120.4914 119.8096 119.039 121.1514 118.2175 118.6315 123.151 120.8119 119.7686 119.4195 120.2702 119.6738 120.056 120.2875 119.6335 120.079 117.9449 120.1149 121.9402 119.8971 120.0319 120.071 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 8 7 7 7 4 4 3 3 9 9 10 10 7 7 10 10 7 7 9 9 11 11 12 12 8 8 12 12 8 8 11 11 5 5 19 19 5 5 20 20 6 6 21 21 6 6 22 22 1 1 9 9 10 10 23 23 11 11 24 24 12 12 25 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 8 8 4 7 7 8 8 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 3 5 4 6 8 2 5 2 6 2 3 2 3 13 19 13 19 14 20 14 20 2 4 2 4 15 21 15 21 16 22 16 22 1 17 1 17 17 23 17 23 18 24 18 24 18 25 18 25 14 26 14 26 13 26 13 26 16 27 16 27 15 27 15 -0.0011 180.0015 -0.004 180.0003 -0.0078 0.0054 180.0026 0.0073 180.0025 -0.0295 179.9736 179.9707 -0.0262 -179.9995 0.001 0.0003 180.0008 180.0002 -0.0014 0.0004 -180.0012 0.0184 -179.9764 -179.9838 0.0214 179.9988 -0.0007 0.001 180.0016 -179.9988 0.0008 -0.001 -180.0014 180.0012 -0.0009 0.0007 -180.0014 -0.0006 -180.0006 180.001 0.001 -0.0004 -180.0 -180.0009 -0.0006 0.0003 180.0003 180.0007 0.0007 -180.0014 -0.0022 0.0008 180.0 0.0 -179.9992 -180.0 0.0009 -0.0003 -180.0007 -180.0007 -0.0011 0.0004 -179.9992 180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.16100319999987 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,6,5,13,8,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:27FON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s2s3s5;s2s4s6;s5;s5;s6;s6;s1s9;s10;s11;s12;s13s14;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.934559 0.000000 6.074715 2.237147 0.000000 6.903272 2.237130 1.382448 0.000000 3.644709 2.369907 2.494471 3.568275 0.000000 7.065237 2.370033 3.568158 2.494231 4.709315 0.000000 4.825541 1.361053 1.312604 2.151224 1.433927 3.457105 0.000000 6.291339 1.357320 2.142574 1.306801 3.449894 1.442656 2.093295 0.000000 2.368025 2.735655 3.717725 4.551681 1.399309 5.045025 2.457519 4.059587 0.000000 4.129130 3.660226 2.999364 4.321019 1.399228 5.908954 2.457463 4.546513 2.416021 0.000000 6.659032 2.727950 4.544113 3.710871 5.037375 1.394877 4.056914 2.458006 4.982008 6.375942 0.000000 8.449870 3.653456 4.311450 2.989538 5.901068 1.394787 4.546265 2.456918 6.377176 6.989879 2.415903 0.000000 1.339343 4.130462 4.910596 5.875141 2.423560 6.427673 3.735656 5.450747 1.394823 2.789788 6.277678 7.768653 0.000000 3.638102 4.793114 4.391861 5.698285 2.423468 7.125884 3.735589 5.822453 2.789707 1.394823 7.432446 8.278997 2.416021 0.000000 7.762150 4.122799 5.867149 4.902703 6.420125 2.416032 5.448201 3.736032 6.277343 7.767407 1.394862 2.789754 7.519369 8.801606 0.000000 9.344006 4.785811 5.688869 4.382142 7.118028 2.415979 5.821801 3.735330 7.433316 8.278845 2.789712 1.394901 8.802567 9.527332 2.416039 0.000000 2.368025 4.980526 5.181458 6.355601 2.798412 7.346960 4.232338 6.198462 2.415890 2.416007 7.390493 8.619085 1.394822 1.394943 8.693226 9.759251 0.000000 9.040780 4.972804 6.346698 5.172300 7.339207 2.789763 6.196812 4.232419 7.390701 8.618371 2.415979 2.415998 8.693652 9.758751 1.394925 1.394877 9.792074 0.000000 2.579434 2.420708 4.026354 4.552612 2.178772 4.486535 2.715409 3.770035 1.087247 3.415534 4.174388 5.870451 2.131390 3.876385 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6.663599 7.129853 2.462256 0.000000 1.404409 4.288975 4.940392 5.991999 2.420157 6.739947 3.765065 5.656195 1.402143 2.796097 6.728630 8.065480 0.000000 3.699477 4.938713 4.401633 5.775155 2.450056 7.357516 3.775420 5.993740 2.837498 1.408990 7.791992 8.460999 2.417916 0.000000 8.370131 4.307704 6.018887 4.971659 6.756354 2.449797 5.676379 3.791067 6.727770 8.085263 1.410096 2.832223 8.035572 9.193291 0.000000 9.822110 4.938206 5.773628 4.400147 7.356262 2.449589 5.991365 3.772952 7.781471 8.461353 2.832099 1.408398 9.177938 9.762766 2.451069 0.000000 2.417451 5.165837 5.231200 6.483933 2.840950 7.654689 4.298335 6.420606 2.470140 2.455616 7.834646 8.893974 1.406604 1.415028 9.190246 10.103125 0.000000 9.620651 5.155442 6.474574 5.222883 7.644233 2.830129 6.409346 4.286969 7.813985 8.885224 2.450147 2.449946 9.169834 10.093298 1.415250 1.416470 10.239881 0.000000 2.637432 2.561323 4.094093 4.699220 2.197934 4.809880 2.752092 3.976972 1.093475 3.464149 4.610973 6.202863 2.171911 3.930819 5.882524 7.191937 3.453349 7.060981 0.000000 5.294217 4.095529 2.659473 4.089343 2.175305 6.162040 2.682093 4.707456 3.447737 1.093854 6.947911 7.017877 3.889823 2.185785 8.344222 8.400756 3.452254 8.991195 4.360960 0.000000 6.197034 2.544458 4.680902 4.076369 4.796570 2.181874 3.959943 2.732614 4.591565 6.189683 1.094722 3.452269 5.869407 7.179134 2.180212 3.926799 7.061555 3.444817 3.707632 6.621738 0.000000 9.227069 4.092963 4.086216 2.656314 6.157960 2.176011 4.702750 2.678802 6.935373 7.016028 3.447442 1.094706 8.319189 8.398986 3.926788 2.185656 8.997973 3.449149 6.635414 6.737892 4.346886 0.000000 4.585397 5.906996 5.065204 6.485213 3.441977 8.266058 4.652987 6.861558 3.932026 2.171319 8.789250 9.294740 3.412325 1.094529 10.196626 10.631954 2.172978 11.042433 5.025329 2.518785 8.221792 9.138896 0.000000 8.442508 4.952363 6.865692 5.926217 7.297140 3.441548 6.363775 4.675188 7.064832 8.678194 2.171950 3.927548 8.288782 9.686959 1.095325 3.444305 9.531766 2.180699 6.117344 9.045600 2.507836 5.022106 10.728096 0.000000 10.870165 5.905340 6.481095 5.060986 8.262906 3.441268 6.857192 4.649110 8.777694 9.292848 3.927365 2.169940 10.178736 10.630059 3.444213 1.095266 11.050612 2.181997 8.234594 9.138038 5.022064 2.516290 11.453671 4.350447 0.000000 2.644002 6.229601 6.309962 7.575961 3.934646 8.717782 5.392129 7.504907 3.450509 3.456432 8.838032 9.973940 2.172429 2.199313 10.171977 11.167358 1.093975 11.261399 4.339673 4.371967 8.019092 10.090832 2.531535 10.456400 12.125912 0.000000 10.545848 6.226510 7.566292 6.298475 8.714890 3.925705 7.498444 5.382529 8.829161 9.970719 3.441690 3.441467 10.166108 11.164928 2.180649 2.182167 11.272183 1.095576 8.031246 10.086535 4.349401 4.355588 12.123831 2.512156 2.514374 12.279668 0.000000 1.0862084 0.1814257 0.1554598 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 6841 LenP2D= 22657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -822.153015579489 -822.191933584065 -0.038918004576 -822.337879040265 -0.145945456200 -822.334842165367 0.003036874898 -822.369148955166 -0.034306789799 -822.375715808412 -0.006566853246 -822.376355128601 -0.000639320189 -822.376374587999 -0.000019459397 -822.376380879001 -0.000006291003 -822.376347979738 0.000032899263 -822.376348052366 -0.000000072627 -822.376348165444 -0.000000113079 -822.376348240890 -0.000000075445 -822.376348245875 -0.000000004985 -822.376348246048 -0.000000000173 -822.376348246075 -0.000000000027 -822.376348246085 -0.000000000010 -822.376348246 17 8.198741628290e+02 -4.237565215365e+03 1.436413036403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40814634e-01 -8.43912840e-01 -8.44938282e-04 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 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007388896 -0.047472658 0.000035850 0.004206186 -0.022211029 -0.000033652 0.025319227 0.028981908 0.000044776 -0.024433677 0.029154199 -0.000032182 0.006680008 0.004553868 0.000047125 0.007014343 0.010535601 -0.000061501 0.052055575 -0.007437605 -0.000050370 -0.061966293 -0.023787988 0.000105632 -0.004780150 -0.020950940 -0.000002099 0.007164851 0.017506994 -0.000006033 0.003261676 -0.019740740 -0.000003712 -0.013366866 0.014153569 0.000023734 -0.008951733 0.047713454 -0.000085843 0.000723273 0.004182419 -0.000011092 0.001060981 -0.008842314 0.000002288 -0.006420267 0.007064546 -0.000002332 0.017588552 -0.008296438 0.000020617 -0.012352575 -0.007293422 0.000007874 -0.005319571 -0.001215723 -0.000004938 -0.005094143 0.003755126 -0.000005868 0.006231691 0.001293998 0.000000581 0.004527458 0.004950297 0.000000663 0.004315522 0.003020962 0.000006125 0.000337120 -0.006085037 -0.000002400 -0.004913366 0.003556621 0.000004622 0.005499207 -0.003874712 0.000007659 -0.005775925 -0.003214954 -0.000005523 0.061966293 0.014996995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.398601386523 -822.398642412896 -0.000041026373 -822.398642818655 -0.000000405759 -822.398661672665 -0.000018854010 -822.398664711060 -0.000003038395 -822.398664941770 -0.000000230710 -822.398664949783 -0.000000008013 -822.398664953199 -0.000000003417 -822.398664953365 -0.000000000166 -822.398664953385 -0.000000000019 -822.398664953376 0.000000000008 -822.398664953 11 8.184899286499e+02 -4.180369704256e+03 1.408808380676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -24.285671 -18.862509 -14.045619 -14.043864 -10.014665 -10.013487 -10.007298 -9.958395 -9.947852 -9.937644 -9.936093 -9.935434 -9.930610 -9.928856 -9.926821 -9.925776 -9.925538 -9.924408 -1.115686 -1.073571 -0.914577 -0.822702 -0.805012 -0.779644 -0.721535 -0.706159 -0.697309 -0.693582 -0.623297 -0.610984 -0.576113 -0.568338 -0.546616 -0.539316 -0.505508 -0.490706 -0.459243 -0.451964 -0.448001 -0.446179 -0.433490 -0.421241 -0.412615 -0.404916 -0.402264 -0.392125 -0.387671 -0.359682 -0.357081 -0.350219 -0.339227 -0.331694 -0.322949 -0.319788 -0.313053 -0.296577 -0.276222 -0.257957 -0.245758 -0.243570 -0.237800 -0.219337 -0.109195 -0.080905 -0.058764 -0.055162 -0.010873 0.000805 0.034862 0.052392 0.065049 0.087907 0.091890 0.093976 0.105019 0.118778 0.121750 0.128448 0.133245 0.142037 0.145255 0.151787 0.171887 0.179014 0.192709 0.197061 0.203699 0.215093 0.230623 0.236224 0.237336 0.244151 0.253151 0.254365 0.261629 0.271402 0.276117 0.284833 0.302734 0.311997 0.313395 0.317683 0.326692 0.334864 0.343481 0.346053 0.351735 0.353548 0.354792 0.362233 0.369361 0.373998 0.374226 0.379601 0.382387 0.383306 0.392823 0.402627 0.408228 0.417334 0.419479 0.431704 0.448952 0.463578 0.468406 0.468536 0.483497 0.497666 0.501403 0.521497 0.531881 0.539105 0.547252 0.578225 0.585835 0.595224 0.609821 0.618041 0.635939 0.636871 0.637997 0.649833 0.677812 0.691713 0.711638 0.714475 0.749581 0.790263 0.818999 0.826256 0.871628 0.884806 0.890552 0.896470 0.929116 0.938616 0.948071 0.963882 0.975534 0.982536 0.989925 1.017841 1.031456 1.055378 1.089640 1.110280 1.132771 1.151548 1.169619 1.201023 1.247470 1.256971 1.274771 1.331526 1.347502 1.433669 1.469132 1.526700 1.747494 1.918423 22.236855 22.344284 22.452514 22.473725 22.509936 22.536580 22.580068 22.586427 22.643250 22.656093 22.666444 22.670891 22.745897 22.756329 31.464996 31.533014 41.495336 52.978481 37.167813 29.114718 22.046637 22.046611 15.952600 15.952734 15.957238 15.953914 15.953724 15.953315 15.954622 15.955818 15.954477 15.954559 15.956108 15.954381 15.955910 15.955800 3.666809 2.298453 2.366600 1.669133 1.573470 1.796546 1.672529 1.718725 1.770079 1.714230 1.785644 1.692746 1.607874 1.604508 1.902306 1.751447 1.705965 1.245855 1.600681 1.721670 1.444697 1.581132 1.685632 1.564032 1.366099 2.077918 1.407253 1.208930 1.963885 1.840741 1.167362 1.652464 1.412656 1.478514 2.356762 1.483031 2.005290 1.315721 1.991133 1.230242 1.145897 1.560117 2.229506 1.469702 1.701331 1.715682 1.554624 1.395474 1.889714 1.934830 2.512299 2.470753 2.638044 1.851042 1.335486 1.793440 1.328657 1.163185 1.318225 1.224282 1.344365 1.564009 1.555593 1.386905 2.246166 1.652919 1.625239 1.324606 1.186263 1.111208 1.467946 1.289735 1.080630 1.625478 1.686077 1.272242 1.478964 1.427113 1.289740 2.376926 1.315669 1.364572 1.342599 1.321096 1.883499 1.700612 2.022624 2.156227 1.833543 1.405165 1.755077 1.636589 1.525517 1.971369 1.517842 1.918226 1.778823 1.456255 2.124618 2.287106 2.485372 1.506791 2.594014 2.201495 2.402103 1.471128 1.522120 2.319253 1.989488 2.005911 1.504254 2.243774 2.717807 2.035866 2.057916 2.076997 2.344646 2.721417 3.124400 2.284911 1.925524 2.155464 2.775780 2.351145 2.281129 2.040378 2.481570 2.304458 2.660210 2.585622 2.629363 2.423396 2.830913 3.369510 2.905783 2.875649 2.922071 2.875213 2.823403 2.794973 2.956951 2.706017 2.962206 3.022544 3.074305 2.813648 3.159648 2.651728 2.822165 2.855578 2.637530 3.033254 2.680204 2.821763 3.072273 3.005514 3.502738 2.877289 2.895293 4.078895 5.473585 6.423402 57.410608 57.407213 57.409381 57.409365 57.405481 57.405614 57.402235 57.400767 57.397780 57.395245 57.396666 57.393729 57.381397 57.380721 80.089204 80.044215 105.842949 135.435020 8.184899286499D+02 PT779.900S 2017-06-28T22:50:12.000+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 24 25 26 27 F O N N C C C C C 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0.52390 0.93553 0.92086 0.74851 0.03965 0.02523 0.24077 1.17441 0.81414 0.75556 0.52489 0.91090 0.94360 0.75081 -0.04848 0.15249 0.24163 1.17441 0.81414 0.75518 0.53135 0.93510 0.92124 0.74929 0.09558 0.00369 0.24271 1.17436 0.81414 0.75269 0.55216 0.93954 0.91178 0.77270 0.15804 0.05769 0.24527 1.17444 0.81415 0.75866 0.52952 0.93808 0.91691 0.73927 0.11944 0.00071 0.23832 0.50659 0.21218 0.51002 0.21108 0.51335 0.23100 0.51095 0.21389 0.51405 0.24503 0.51508 0.25087 0.51493 0.24911 0.50865 0.22901 0.51498 0.24936 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F O N N C C C C C C C C C C C C C C H H H H H H H H H -0.201050 -0.265460 -0.126144 -0.128914 0.338726 0.301664 0.121887 0.122230 -0.504733 -0.366735 -0.361970 -0.346675 0.347011 -0.179188 -0.219936 -0.222696 -0.378381 -0.229499 0.281230 0.278896 0.255645 0.275160 0.240918 0.234051 0.235961 0.262336 0.235662 0.00000 -2.89599029e-01 -6.70630635e-01 -6.63529369e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7361 -1.7046 -0.0017 1.8567 -74.4648 -108.4794 -107.2876 12.5337 0.0006 -0.0052 22.2792 -11.7355 -10.5437 12.5337 0.0006 -0.0052 -22.6671 -17.4968 -0.0120 -26.7238 34.8406 -0.0335 7.8167 2.6425 -0.0242 -0.0047 -5928.4578 -1264.0900 -112.3972 179.2044 -0.0730 96.7234 -0.1088 -0.1009 -0.0800 -1356.7710 -1348.2380 -230.2942 -0.0124 -0.0207 -35.7103 0 -822.398665 2.933E-9 6.498E-4 16.5640211,-8.7250516,-7.8389696,9.318513,0.0004479,-0.00389 C01 [X(C14H9F1N2O1)] -0.289599 -0.6706306 -0.0006635 @ 0.000596055 -0.002041169 0.000001396 0.000508912 -0.000357191 0.000000178 0.000675864 -0.001770924 0.000010705 -0.000312337 -0.001862718 -0.000018010 -0.000248679 0.000139383 -0.000000318 0.000299799 -0.000236617 0.000003050 -0.000748828 0.002049350 -0.000005965 -0.000150959 0.002385238 0.000012888 0.000089243 -0.000745970 -0.000001245 0.000376098 -0.000369802 -0.000000231 -0.000190421 0.000041398 -0.000001706 -0.000298903 -0.000135514 0.000000353 -0.000643375 0.003025746 -0.000003621 -0.000207650 0.000354075 0.000001113 -0.000017820 0.000011375 -0.000000007 0.000144205 0.000015836 0.000000372 0.000072025 -0.000645370 0.000002100 0.000220129 0.000026067 -0.000000793 0.000161721 0.000207428 0.000000219 -0.000046572 -0.000075621 0.000001101 -0.000095808 0.000098131 -0.000000614 0.000035059 -0.000106135 -0.000000524 -0.000054011 -0.000060613 -0.000000091 -0.000058547 0.000118386 -0.000000052 0.000020006 -0.000137088 -0.000000055 -0.000217531 0.000010631 -0.000000703 0.000092324 0.000061688 0.000000464 231.16100319999987 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,6,5,13,8,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:27FON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s2s3s5;s2s4s6;s5;s5;s6;s6;s1s9;s10;s11;s12;s13s14;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000096843 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H9FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.16100319999987 0 1 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,6,5,13,8,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:27FON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s2s3s5;s2s4s6;s5;s5;s6;s6;s1s9;s10;s11;s12;s13s14;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21245.inp" -scrdir="/scratch/" chk=000096843-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096843 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 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.003020 0.000649 0.013504 0.005203 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.332380e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.6727166674 198 468 198 62 62 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.16100319999987 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,6,5,13,8,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:27FON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s2s3s5;s2s4s6;s5;s5;s6;s6;s1s9;s10;s11;s12;s13s14;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.134139 0.000000 6.169342 2.283247 0.000000 7.085372 2.283589 1.431538 0.000000 3.698638 2.488976 2.523301 3.663890 0.000000 7.447219 2.489022 3.665207 2.525518 4.929156 0.000000 4.908562 1.418640 1.342215 2.230994 1.457549 3.613964 0.000000 6.550300 1.419121 2.232601 1.344012 3.614532 1.457008 2.219270 0.000000 2.408424 2.887653 3.777454 4.687181 1.419912 5.340251 2.500287 4.264366 0.000000 4.200506 3.778445 2.994004 4.378733 1.423013 6.097693 2.483732 4.690311 2.464592 0.000000 7.178219 2.897759 4.695738 3.784914 5.350712 1.421388 4.273453 2.506599 5.387525 6.675169 0.000000 8.836562 3.777010 4.377447 2.992988 6.095566 1.422852 4.687385 2.481034 6.663599 7.129854 2.462256 0.000000 1.404409 4.288976 4.940392 5.992000 2.420157 6.739948 3.765066 5.656196 1.402143 2.796097 6.728631 8.065481 0.000000 3.699476 4.938713 4.401633 5.775156 2.450055 7.357516 3.775420 5.993740 2.837498 1.408990 7.791992 8.461000 2.417916 0.000000 8.370130 4.307704 6.018887 4.971659 6.756355 2.449797 5.676379 3.791067 6.727771 8.085263 1.410096 2.832223 8.035572 9.193291 0.000000 9.822110 4.938206 5.773628 4.400147 7.356262 2.449589 5.991365 3.772951 7.781472 8.461353 2.832099 1.408397 9.177939 9.762766 2.451070 0.000000 2.417451 5.165837 5.231200 6.483934 2.840950 7.654689 4.298335 6.420606 2.470140 2.455615 7.834646 8.893974 1.406604 1.415028 9.190246 10.103125 0.000000 9.620651 5.155441 6.474574 5.222882 7.644233 2.830129 6.409346 4.286969 7.813985 8.885224 2.450148 2.449946 9.169835 10.093298 1.415250 1.416470 10.239881 0.000000 2.637431 2.561324 4.094093 4.699221 2.197934 4.809880 2.752092 3.976973 1.093475 3.464149 4.610973 6.202864 2.171911 3.930818 5.882525 7.191937 3.453349 7.060982 0.000000 5.294217 4.095529 2.659472 4.089343 2.175305 6.162040 2.682093 4.707456 3.447738 1.093855 6.947911 7.017877 3.889824 2.185785 8.344222 8.400755 3.452254 8.991194 4.360960 0.000000 6.197034 2.544458 4.680902 4.076369 4.796571 2.181873 3.959943 2.732614 4.591566 6.189683 1.094721 3.452269 5.869408 7.179135 2.180212 3.926799 7.061555 3.444817 3.707633 6.621738 0.000000 9.227069 4.092962 4.086216 2.656314 6.157960 2.176011 4.702750 2.678801 6.935373 7.016028 3.447442 1.094706 8.319189 8.398986 3.926789 2.185657 8.997973 3.449149 6.635415 6.737891 4.346886 0.000000 4.585397 5.906997 5.065204 6.485214 3.441976 8.266058 4.652987 6.861559 3.932026 2.171319 8.789250 9.294741 3.412325 1.094529 10.196626 10.631954 2.172977 11.042433 5.025329 2.518785 8.221793 9.138896 0.000000 8.442508 4.952362 6.865692 5.926217 7.297141 3.441548 6.363775 4.675187 7.064832 8.678194 2.171950 3.927548 8.288782 9.686959 1.095325 3.444305 9.531766 2.180700 6.117345 9.045599 2.507835 5.022106 10.728096 0.000000 10.870165 5.905340 6.481095 5.060986 8.262907 3.441269 6.857191 4.649110 8.777695 9.292848 3.927365 2.169940 10.178736 10.630060 3.444213 1.095266 11.050613 2.181997 8.234594 9.138038 5.022064 2.516290 11.453672 4.350447 0.000000 2.644002 6.229601 6.309961 7.575961 3.934645 8.717782 5.392129 7.504907 3.450509 3.456431 8.838031 9.973939 2.172428 2.199313 10.171976 11.167358 1.093974 11.261399 4.339673 4.371967 8.019092 10.090831 2.531534 10.456400 12.125912 0.000000 10.545847 6.226509 7.566292 6.298474 8.714890 3.925705 7.498444 5.382528 8.829161 9.970718 3.441690 3.441466 10.166108 11.164928 2.180649 2.182167 11.272182 1.095576 8.031246 10.086534 4.349400 4.355588 12.123831 2.512156 2.514374 12.279668 0.000000 C14H9FN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.16100319999987 AuxInfo=1/0/N:18,15,16,14,11,12,10,17,9,6,5,13,8,7,1,4,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2/rA:27FON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;;;s2s3s5;s2s4s6;s5;s5;s6;s6;s1s9;s10;s11;s12;s13s14;s15s16;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0862084 0.1814257 0.1554598 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= 8001 NPrTT= 42021 LenC2= 6841 LenP2D= 22657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -822.194537385507 -822.216113777666 -0.021576392159 -822.358527496576 -0.142413718910 -822.347393416790 0.011134079786 -822.389975417307 -0.042582000517 -822.397732564624 -0.007757147317 -822.398617275030 -0.000884710407 -822.398642694760 -0.000025419730 -822.398651911099 -0.000009216339 -822.398668348512 -0.000016437413 -822.398668319816 0.000000028696 -822.398668534126 -0.000000214310 -822.398668587670 -0.000000053544 -822.398668596333 -0.000000008662 -822.398668597270 -0.000000000937 -822.398668597347 -0.000000000078 -822.398668597394 -0.000000000046 -822.398668597 17 8.184899081368e+02 -4.180369630829e+03 1.408808337427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022999. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.00D-14 1.19D-09 XBig12= 8.77D+02 2.49D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 1.80D+02 3.10D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 1.06D+00 1.17D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 8.65D-04 3.26D-03. 72 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 2.25D-07 5.10D-05. 18 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 2.67D-11 8.05D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 3.70D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 416 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.162 -11.133 173.550 -0.004 0.011 64.041 564.380 -9.925 417.162 -0.003 0.039 95.944 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1421.700S 2017-06-28T22:56:28.000+02:00 -24.28567 -18.86251 -14.04562 -14.04386 -10.01467 -10.01349 -10.00730 -9.95839 -9.94785 -9.93764 -9.93609 -9.93543 -9.93061 -9.92886 -9.92682 -9.92578 -9.92554 -9.92441 -1.11569 -1.07357 -0.91458 -0.82270 -0.80501 -0.77964 -0.72154 -0.70616 -0.69731 -0.69358 -0.62330 -0.61098 -0.57611 -0.56834 -0.54662 -0.53932 -0.50551 -0.49071 -0.45924 -0.45196 -0.44800 -0.44618 -0.43349 -0.42124 -0.41262 -0.40492 -0.40226 -0.39213 -0.38767 -0.35968 -0.35708 -0.35022 -0.33923 -0.33169 -0.32295 -0.31979 -0.31305 -0.29658 -0.27622 -0.25796 -0.24576 -0.24357 -0.23780 -0.21934 -0.10919 -0.08091 -0.05876 -0.05516 -0.01087 0.00080 0.03486 0.05239 0.06505 0.08791 0.09189 0.09398 0.10502 0.11878 0.12175 0.12845 0.13325 0.14204 0.14526 0.15179 0.17189 0.17901 0.19271 0.19706 0.20370 0.21509 0.23062 0.23622 0.23734 0.24415 0.25315 0.25436 0.26163 0.27140 0.27612 0.28483 0.30273 0.31200 0.31340 0.31768 0.32669 0.33486 0.34348 0.34605 0.35173 0.35355 0.35479 0.36223 0.36936 0.37400 0.37423 0.37960 0.38239 0.38331 0.39282 0.40263 0.40823 0.41733 0.41948 0.43170 0.44895 0.46358 0.46841 0.46853 0.48350 0.49766 0.50140 0.52150 0.53188 0.53911 0.54725 0.57822 0.58583 0.59522 0.60982 0.61804 0.63594 0.63687 0.63800 0.64983 0.67781 0.69171 0.71164 0.71448 0.74958 0.79026 0.81900 0.82625 0.87163 0.88481 0.89055 0.89647 0.92912 0.93862 0.94807 0.96388 0.97554 0.98254 0.98993 1.01784 1.03146 1.05538 1.08964 1.11028 1.13277 1.15155 1.16962 1.20102 1.24747 1.25697 1.27477 1.33153 1.34750 1.43367 1.46913 1.52670 1.74749 1.91842 22.23685 22.34428 22.45251 22.47372 22.50994 22.53658 22.58007 22.58643 22.64325 22.65609 22.66644 22.67089 22.74590 22.75633 31.46500 31.53301 41.49534 52.97848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 F O N N C C C C C C C C C C C C C C H H H H H H H H H -0.201052 -0.265458 -0.126142 -0.128913 0.338711 0.301661 0.121886 0.122230 -0.504734 -0.366733 -0.361975 -0.346673 0.347021 -0.179189 -0.219933 -0.222696 -0.378382 -0.229498 0.281232 0.278897 0.255647 0.275160 0.240919 0.234050 0.235962 0.262337 0.235663 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 18 F O N N C C C C C C C C C C C C C C -0.201052 -0.265458 -0.126142 -0.128913 0.338711 0.301661 0.121886 0.122230 -0.223502 -0.087836 -0.106328 -0.071513 0.347021 0.061731 0.014118 0.013266 -0.116045 0.006164 0.00000 -2.85392077e-01 6.72442927e-01 6.63162664e-04 3.24161690e+02 -1.11328276e+01 1.73550188e+02 -4.03329040e-03 1.06448163e-02 6.40413625e+01 -0.0005 -0.0003 0.0006 4.5561 10.0989 12.0717 32.6015 43.4652 57.1392 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5389 43.4649 57.1390 95.2184 119.5550 146.7192 228.3127 235.0776 244.1775 320.6026 321.6600 392.8810 401.7775 423.3503 444.9767 488.2422 495.3291 527.6470 562.5592 613.7843 661.7608 667.3369 684.7820 687.4674 698.2504 707.7953 781.5502 803.9703 840.1860 860.3686 888.3178 892.8921 902.7719 915.3549 943.2565 957.9082 986.7419 988.5075 990.7126 990.9613 991.3359 1007.2903 1024.0897 1048.2415 1084.8766 1090.1325 1150.7604 1176.1460 1177.4907 1190.4955 1215.4021 1265.0954 1294.8312 1325.8000 1384.1840 1387.8081 1408.6032 1432.9839 1449.1588 1462.6638 1518.7086 1532.6160 1585.9319 1589.8649 1616.2930 1621.8734 3132.5435 3143.6779 3150.7883 3155.2790 3165.0327 3171.2427 3173.7678 3177.6293 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