Gaussian 09 GINC-KIMIK2019 CBGUSER 000239624 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:13,8,12,10,9,7,6,5,4,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s1s2s3;s1;s12;s6;s7;s3;s8;s8;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12953.inp" -scrdir="/scratch/" chk=000239624.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239624 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 12 12 12 13 13 13 11 12 11 4 11 16 5 6 7 8 9 14 10 15 17 18 19 10 20 21 13 22 23 24 25 26 1.3864 1.4745 1.2126 1.4334 1.3959 1.0239 1.4204 1.4041 1.3999 1.495 1.3958 1.0961 1.3981 1.0898 1.0994 1.0994 1.0996 1.3961 1.0896 1.0877 1.5122 1.1037 1.1037 1.097 1.099 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 11 3 3 5 4 4 7 4 4 9 5 5 10 5 5 5 17 17 18 6 6 10 7 7 9 1 1 2 1 1 1 13 13 22 12 12 12 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 11 16 16 5 6 6 7 8 8 9 14 14 10 15 15 17 18 19 18 19 19 10 20 20 9 21 21 2 3 3 13 22 23 22 23 23 24 25 26 25 26 26 115.1737 124.8936 117.8829 117.2235 118.4616 121.114 120.4244 118.3652 121.9922 119.6426 119.8369 120.4475 119.7156 121.2012 119.4441 119.3548 111.705 111.705 112.084 108.4768 106.2763 106.2765 120.334 119.4609 120.2051 119.8383 119.9247 120.237 123.1328 106.8572 130.01 103.3653 107.6001 107.6002 113.7946 113.7945 110.1034 111.1363 111.4739 111.4738 107.9312 107.9313 106.6874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 11 11 16 16 4 4 16 16 3 3 6 6 3 3 5 5 4 4 8 8 4 4 4 7 7 7 4 4 14 14 5 5 15 15 6 6 20 20 1 1 1 22 22 22 23 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 12 12 12 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 2 3 13 22 23 5 6 5 6 1 2 1 2 7 8 7 8 9 14 9 14 10 15 10 15 17 18 19 17 18 19 10 20 10 20 9 21 9 21 7 21 7 21 24 25 26 24 25 26 24 25 26 0.0025 179.9898 179.9983 -59.3096 59.3062 -179.9874 0.0135 0.0066 -179.9925 -179.9983 -0.0122 0.0076 179.9937 -179.9986 0.001 0.0005 -179.9999 179.9991 -0.0016 0.0 179.9993 -0.0008 179.9995 179.9996 -0.0001 -60.8558 60.8513 179.9978 119.1438 -119.1491 -0.0026 -0.0002 179.9996 -179.9996 0.0002 0.0006 -179.9995 -179.9997 0.0001 -0.0001 -180.0 -179.9999 0.0003 179.9991 -59.551 59.5492 63.6125 -175.9376 -56.8374 -63.6142 56.8356 175.9358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 4997 LenP2D= 16926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.40D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00604 0.00706 0.00832 0.01250 0.01491 0.01499 0.01738 0.01746 0.01786 0.01872 0.01923 0.02085 0.02095 0.02102 0.02127 0.02130 0.02143 0.05434 0.05517 0.05759 0.05856 0.07015 0.07267 0.11115 0.13474 0.15205 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16017 0.16134 0.21990 0.22028 0.22497 0.22915 0.23769 0.24503 0.24955 0.25000 0.26936 0.31236 0.32917 0.33271 0.33277 0.33587 0.33722 0.33745 0.33760 0.33797 0.33902 0.34067 0.34820 0.34856 0.35069 0.36270 0.36903 0.40337 0.41196 0.43237 0.43660 0.44020 0.45571 0.46084 0.46406 0.48697 0.55391 0.84754 RFO step: Lambda=-8.10213024D-06. 1 2 3 0.00277568 0.00000500 0.00000000 0.00000181 0.00000025 0.00000025 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 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 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 2.66813 2.81575 2.37375 2.68936 2.61900 1.92994 2.70511 2.68149 2.67147 2.87326 2.66650 2.06309 2.67158 2.07296 2.09630 2.09629 2.08356 2.66927 2.07081 2.06979 2.88217 2.08873 2.08873 2.08848 2.08595 2.08595 2.00285 2.23713 2.05134 1.99471 2.04679 2.13172 2.10468 2.06319 2.11506 2.10494 2.08851 2.08375 2.11092 2.12355 2.06962 2.09002 1.95875 1.95875 1.92911 1.87860 1.86687 1.86687 2.10558 2.07919 2.09841 2.08087 2.09732 2.10500 2.16591 1.87596 2.24131 1.86162 1.89340 1.89342 1.96294 1.96294 1.88731 1.91190 1.93730 1.93730 1.89077 1.89077 1.89458 -0.00030 -3.14124 3.14157 -1.02318 1.02313 -3.14153 0.00008 0.00001 -3.14157 3.14117 0.00027 -0.00037 -3.14127 -3.14157 0.00002 0.00001 -3.14158 3.14157 -0.00002 0.00000 3.14158 -0.00001 3.14159 3.14159 0.00000 -1.05919 1.05913 3.14156 2.08240 -2.08247 -0.00003 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14158 -1.05438 1.05436 1.06796 -3.12800 -1.01926 -1.06796 1.01926 3.12800 0.00005 0.00031 -0.00022 0.00012 -0.00054 0.00009 -0.00037 -0.00011 -0.00009 -0.00010 -0.00037 0.00015 -0.00019 -0.00017 -0.00023 -0.00023 -0.00017 -0.00034 -0.00010 -0.00012 0.00014 -0.00008 -0.00008 0.00010 -0.00024 -0.00024 0.00110 -0.00064 0.00021 0.00043 0.00040 -0.00048 0.00008 -0.00012 -0.00001 0.00013 0.00003 -0.00010 0.00007 -0.00002 0.00009 -0.00006 -0.00005 -0.00005 0.00017 0.00005 -0.00007 -0.00007 -0.00007 0.00010 -0.00003 0.00010 -0.00001 -0.00009 -0.00024 0.00058 -0.00034 0.00038 -0.00008 -0.00008 -0.00013 -0.00012 0.00004 0.00037 -0.00003 -0.00003 -0.00013 -0.00013 -0.00007 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00002 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 0.00006 -0.00006 -0.00007 -0.00001 -0.00013 0.00007 0.00013 0.00001 0.00021 0.00029 -0.00013 -0.00016 0.00013 -0.00013 0.00028 -0.00003 0.00028 0.00023 0.00023 0.00005 0.00026 0.00005 0.00012 0.00012 0.00003 0.00025 0.00005 0.00010 0.00009 -0.00001 -0.00001 0.00006 0.00010 0.00010 0.00056 -0.00091 0.00046 0.00045 0.00056 -0.00071 0.00015 -0.00017 0.00019 -0.00002 0.00004 0.00011 -0.00014 0.00006 0.00000 -0.00006 0.00018 0.00018 0.00007 -0.00005 -0.00021 -0.00021 -0.00006 0.00001 0.00005 -0.00001 0.00003 -0.00002 0.00083 -0.00014 -0.00069 0.00018 -0.00005 -0.00005 -0.00009 -0.00009 0.00009 0.00050 -0.00016 -0.00016 0.00001 0.00001 -0.00022 0.00004 -0.00006 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 0.00006 -0.00005 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 0.00000 -0.00010 0.00010 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 0.00024 -0.00024 -0.00001 0.00024 -0.00025 0.00000 0.00025 -0.00024 -0.00034 0.00038 -0.00018 0.00075 -0.00108 0.00038 -0.00132 -0.00013 -0.00063 -0.00075 -0.00111 0.00028 -0.00085 -0.00054 -0.00084 -0.00084 -0.00050 -0.00113 -0.00036 -0.00048 0.00024 -0.00022 -0.00022 0.00015 -0.00082 -0.00082 0.00327 -0.00076 -0.00028 0.00105 0.00019 -0.00017 -0.00002 -0.00002 -0.00048 0.00050 0.00007 -0.00054 0.00047 -0.00018 0.00049 -0.00031 -0.00055 -0.00054 0.00093 0.00035 -0.00008 -0.00008 -0.00025 0.00055 -0.00030 0.00040 0.00001 -0.00040 -0.00232 0.00219 0.00013 0.00155 0.00027 0.00023 -0.00062 -0.00061 -0.00073 0.00198 -0.00018 -0.00018 -0.00032 -0.00032 -0.00102 0.00086 -0.00111 -0.00002 0.00029 -0.00031 -0.00008 -0.00011 0.00005 0.00002 0.00120 -0.00089 0.00107 -0.00101 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00018 -0.00016 0.00001 0.00018 -0.00016 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00078 -0.00075 -0.00094 -0.00018 -0.00171 0.00094 0.00171 0.00018 -0.00013 0.00067 -0.00032 0.00059 -0.00095 0.00025 -0.00103 -0.00017 -0.00034 -0.00051 -0.00088 0.00033 -0.00058 -0.00049 -0.00071 -0.00071 -0.00047 -0.00088 -0.00031 -0.00038 0.00032 -0.00023 -0.00023 0.00021 -0.00072 -0.00072 0.00383 -0.00167 0.00017 0.00150 0.00075 -0.00088 0.00013 -0.00019 -0.00029 0.00048 0.00010 -0.00043 0.00033 -0.00012 0.00049 -0.00037 -0.00037 -0.00037 0.00099 0.00030 -0.00028 -0.00029 -0.00031 0.00056 -0.00025 0.00038 0.00003 -0.00042 -0.00150 0.00205 -0.00056 0.00173 0.00022 0.00018 -0.00070 -0.00070 -0.00064 0.00248 -0.00034 -0.00033 -0.00031 -0.00031 -0.00124 0.00091 -0.00117 -0.00002 0.00026 -0.00028 -0.00008 -0.00010 0.00006 0.00003 0.00125 -0.00094 0.00113 -0.00107 -0.00004 -0.00004 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00008 -0.00006 0.00001 0.00008 -0.00006 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00103 -0.00099 -0.00095 0.00006 -0.00196 0.00095 0.00195 -0.00006 2.66800 2.81642 2.37344 2.68995 2.61804 1.93019 2.70408 2.68132 2.67112 2.87274 2.66562 2.06342 2.67100 2.07247 2.09559 2.09558 2.08309 2.66839 2.07050 2.06942 2.88249 2.08850 2.08850 2.08869 2.08523 2.08523 2.00668 2.23546 2.05152 1.99621 2.04753 2.13084 2.10481 2.06300 2.11478 2.10541 2.08861 2.08332 2.11125 2.12343 2.07011 2.08965 1.95839 1.95839 1.93010 1.87890 1.86659 1.86659 2.10527 2.07975 2.09816 2.08125 2.09735 2.10458 2.16442 1.87801 2.24075 1.86335 1.89362 1.89360 1.96224 1.96224 1.88667 1.91438 1.93697 1.93697 1.89046 1.89046 1.89334 0.00061 3.14078 3.14156 -1.02292 1.02285 3.14158 -0.00003 0.00007 -3.14154 -3.14076 -0.00067 0.00076 3.14084 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -1.05911 1.05907 3.14157 2.08248 -2.08253 -0.00002 0.00000 3.14159 -3.14159 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 -1.05335 1.05337 1.06702 -3.12794 -1.02121 -1.06702 1.02121 3.12794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001105 0.000195 0.008439 0.002774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.524239e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 12 12 12 13 13 13 11 12 11 4 11 16 5 6 7 8 9 14 10 15 17 18 19 10 20 21 13 22 23 24 25 26 1.4119 1.49 1.2561 1.4231 1.3859 1.0213 1.4315 1.419 1.4137 1.5205 1.4111 1.0917 1.4137 1.097 1.1093 1.1093 1.1026 1.4125 1.0958 1.0953 1.5252 1.1053 1.1053 1.1052 1.1038 1.1038 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002 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 11 4 4 11 3 3 5 4 4 7 4 4 9 5 5 10 5 5 5 17 17 18 6 6 10 7 7 9 1 1 2 1 1 1 13 13 22 12 12 12 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 11 16 16 5 6 6 7 8 8 9 14 14 10 15 15 17 18 19 18 19 19 10 20 20 9 21 21 2 3 3 13 22 23 22 23 23 24 25 26 25 26 26 114.7548 128.178 117.5333 114.2886 117.2722 122.1384 120.5894 118.2118 121.1842 120.604 119.6627 119.3902 120.947 121.6704 118.5805 119.7491 112.2283 112.2282 110.53 107.6358 106.9637 106.9639 120.6408 119.1289 120.2303 119.2249 120.1675 120.6076 124.0976 107.4848 128.4175 106.6628 108.4839 108.4847 112.4681 112.468 108.1352 109.5438 110.9993 110.9992 108.3332 108.3332 108.5514 -DE/DX = 0.0011|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 12 12 11 11 11 11 11 16 16 4 4 16 16 3 3 6 6 3 3 5 5 4 4 8 8 4 4 4 7 7 7 4 4 14 14 5 5 15 15 6 6 20 20 1 1 1 22 22 22 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 11 11 12 12 12 4 4 4 4 11 11 11 11 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 2 3 13 22 23 5 6 5 6 1 2 1 2 7 8 7 8 9 14 9 14 10 15 10 15 17 18 19 17 18 19 10 20 10 20 9 21 9 21 7 21 7 21 24 25 26 24 25 26 24 25 -0.0171 180.0201 179.9989 -58.6237 58.6211 180.0037 0.0045 0.0006 -179.9986 -180.024 0.0153 -0.021 180.0182 180.0012 0.0012 0.0004 180.0004 -180.001 -0.0013 -0.0002 179.9995 -0.0003 -180.0 -180.0004 0.0 -60.6872 60.6835 179.9983 119.3129 -119.3165 -0.0017 -0.0001 180.0 -179.9998 0.0003 0.0 180.0002 179.9997 -0.0002 0.0002 -180.0 -179.9999 -0.0001 -180.0005 -60.4114 60.4106 61.1899 -179.221 -58.3991 -61.1899 58.3993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 0 166.11249999999995 AuxInfo=1/0/N:13,8,12,10,9,7,6,5,4,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s1s2s3;s1;s12;s6;s7;s3;s8;s8;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286938 0.000000 2.234487 2.365462 0.000000 3.621590 3.005646 1.433398 0.000000 4.661283 4.407864 2.452132 1.420446 0.000000 4.303332 2.866801 2.471102 1.404144 2.451394 0.000000 5.959241 5.350876 3.724914 2.422109 1.399854 2.796641 0.000000 4.779116 5.207015 2.895649 2.550102 1.495040 3.832964 2.502982 0.000000 5.689409 4.196245 3.742326 2.422794 2.817930 1.395756 2.417852 4.312725 0.000000 6.395139 5.275049 4.232731 2.799481 2.437609 2.421876 1.398075 3.798167 1.396099 0.000000 1.386364 1.212590 1.395903 2.508467 3.767144 2.958065 4.927847 4.285331 4.352999 5.170788 0.000000 1.474519 2.695301 3.602707 4.898643 6.054691 5.317952 7.298336 6.251291 6.709375 7.585269 2.415634 0.000000 2.343491 4.156595 4.557748 5.962431 6.936098 6.599041 8.269929 6.829140 7.993515 8.738353 3.641060 1.512236 0.000000 4.024196 2.125023 2.714983 2.175491 3.447355 1.096059 3.892675 4.722710 2.160124 3.412290 2.640900 4.778139 6.178891 0.000000 6.816734 6.392590 4.604170 3.413156 2.155721 3.886399 1.089808 2.697847 3.401523 2.153164 5.885264 8.206331 9.080330 4.982405 0.000000 2.304258 3.220751 1.023939 2.115627 2.611914 3.376172 4.003631 2.476602 4.536221 4.788387 2.074781 3.778177 4.410184 3.729346 4.706464 0.000000 4.509612 5.198713 2.899505 2.888061 2.158623 4.208223 3.234645 1.099430 4.835055 4.449542 4.198060 5.960671 6.423657 4.986924 3.457072 2.313643 0.000000 4.509513 5.198555 2.899459 2.888031 2.158623 4.208202 3.234676 1.099429 4.835054 4.449562 4.197901 5.960583 6.423606 4.986889 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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0.79921 0.11865 0.84097 0.87044 0.79723 0.09244 0.09032 0.14979 1.17443 0.81421 0.75256 0.59575 0.71627 0.88655 0.98028 0.01629 0.08064 0.20364 1.17419 0.81434 0.72713 0.67439 0.90100 0.89429 0.93710 0.16836 0.16507 0.22814 0.50519 0.19546 0.52019 0.24711 0.48886 0.16313 0.51116 0.25732 0.51116 0.25732 0.51170 0.24281 0.51889 0.25094 0.51990 0.25115 0.51406 0.25754 0.51406 0.25754 0.51098 0.27572 0.51050 0.25836 0.51050 0.25836 0.9830 -2.5743 -0.0003 2.7556 -63.2695 -74.2554 -80.0079 -0.0963 -0.0009 -0.0006 9.2415 -1.7445 -7.4970 -0.0963 -0.0009 -0.0006 16.9584 -0.6900 0.0086 -25.5417 6.5161 0.0012 7.3322 1.6992 0.0004 -0.0008 -3193.7067 -771.4347 -101.1036 28.4645 0.0110 -19.4870 -0.0088 0.0233 -0.0047 -706.2940 -649.2418 -151.6398 -0.0056 0.0048 4.4662 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 0 166.11249999999995 AuxInfo=1/0/N:13,8,12,10,9,7,6,5,4,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s1s2s3;s1;s12;s6;s7;s3;s8;s8;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357947 0.000000 2.256126 2.379533 0.000000 3.648720 3.049087 1.423146 0.000000 4.646352 4.453835 2.437514 1.431485 0.000000 4.398113 2.959420 2.487443 1.418982 2.475882 0.000000 5.975502 5.429300 3.725113 2.441504 1.413680 2.821976 0.000000 4.685804 5.218145 2.871102 2.571948 1.520461 3.874344 2.549288 0.000000 5.791378 4.315037 3.764672 2.446707 2.845765 1.411050 2.437995 4.366193 0.000000 6.469388 5.391538 4.255744 2.833245 2.468963 2.453137 1.413738 3.859337 1.412517 0.000000 1.411915 1.256137 1.385913 2.526728 3.767844 3.036707 4.960228 4.237812 4.444665 5.248740 0.000000 1.490032 2.757853 3.628922 4.941091 6.061590 5.434667 7.342419 6.175026 6.844958 7.693224 2.444498 0.000000 2.418600 4.251168 4.663947 6.066496 7.001113 6.760658 8.362334 6.809834 8.167230 8.887590 3.724105 1.525177 0.000000 4.144203 2.228046 2.723678 2.173918 3.459384 1.091740 3.913656 4.744163 2.183426 3.446495 2.733102 4.924931 6.359566 0.000000 6.807842 6.466926 4.599190 3.433439 2.164614 3.918935 1.096961 2.734428 3.432929 2.177388 5.905019 8.225789 9.144085 5.010603 0.000000 2.268643 3.218341 1.021281 2.100500 2.577408 3.385725 3.983800 2.418006 4.546338 4.793941 2.031792 3.757191 4.484138 3.733764 4.676234 0.000000 4.393248 5.194953 2.880324 2.917597 2.195109 4.256021 3.291358 1.109312 4.897170 4.521224 4.136210 5.856423 6.377312 5.011729 3.505263 2.261966 0.000000 4.392967 5.194768 2.880290 2.917570 2.195106 4.255997 3.291376 1.109311 4.897162 4.521234 4.136140 5.856010 6.376786 5.011695 3.505297 2.261948 1.790750 0.000000 5.775630 6.280010 3.958012 3.479746 2.168710 4.644474 2.633290 1.102573 4.858753 4.045814 5.332710 7.265642 7.846448 5.607354 2.352097 3.511983 1.777626 1.777628 0.000000 6.510700 4.733402 4.650084 3.435456 3.941570 2.167318 3.435292 5.462010 1.095825 2.180522 5.114283 7.414237 8.816305 2.505982 4.344169 5.509298 5.972697 5.972687 5.934849 0.000000 7.562695 6.406453 5.350890 3.928520 3.456505 3.447316 2.180504 4.729272 2.184102 1.095288 6.328229 8.772032 9.980433 4.355810 2.508474 5.869518 5.415012 5.415029 4.719720 2.521915 0.000000 2.118063 2.694099 3.950393 5.145189 6.343731 5.465159 7.554150 6.594521 6.847539 7.786219 2.693755 1.105308 2.199179 4.848391 8.480358 4.222361 6.192257 6.445502 7.685751 7.325886 8.840627 0.000000 2.118073 2.693867 3.950186 5.144801 6.343291 5.464729 7.553631 6.594151 6.847029 7.785670 2.693748 1.105308 2.199177 4.848032 8.479823 4.222220 6.445585 6.191549 7.685331 7.325374 8.840043 1.789958 0.000000 3.389412 4.882994 5.643924 7.018089 8.026181 7.591988 9.364853 7.897390 9.002920 9.811676 4.577667 2.162250 1.105174 7.078575 10.181083 5.546201 7.465592 7.465025 8.941963 9.573546 10.897895 2.544128 2.544126 0.000000 2.675818 4.679783 4.770008 6.171801 6.986939 6.976948 8.365830 6.660689 8.359596 8.984328 4.010352 2.179733 1.103836 6.673213 9.085080 4.456406 6.325666 6.066134 7.654257 9.067024 10.074728 3.114582 2.548045 1.790895 0.000000 2.675811 4.679917 4.770181 6.172126 6.987341 6.977287 8.366302 6.661058 8.360016 8.984807 4.010357 2.179732 1.103836 6.673476 9.085582 4.456541 6.066994 6.325453 7.654681 9.067440 10.075242 2.548045 3.114580 1.790894 1.792267 0.000000 1.8729282 0.3738900 0.3135468 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 4992 LenP2D= 16822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.97D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.009321900924 -592.988779138403 0.020542762521 -593.219436812139 -0.230657673736 -593.202276576421 0.017160235718 -593.291810930657 -0.089534354236 -593.318271513104 -0.026460582447 -593.318896060932 -0.000624547828 -593.318976242038 -0.000080181107 -593.318979343861 -0.000003101823 -593.318986109424 -0.000006765563 -593.318985845045 0.000000264379 -593.318986314961 -0.000000469916 -593.318986340179 -0.000000025218 -593.318986355630 -0.000000015451 -593.318986356758 -0.000000001128 -593.318986356772 -0.000000000014 -593.318986356773 -0.000000000001 -593.318986357 17 5.909367849516e+02 -2.908895353422e+03 9.622036007077e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.86723878e-01 -1.01282357e+00 -1.21773840e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002920429 -0.013608133 0.000006529 -0.003674461 0.063641191 0.000014931 -0.010376580 0.007498920 0.000011450 0.013209580 -0.007137659 0.000000099 -0.000519443 0.000066110 -0.000000903 0.008533059 0.013884669 -0.000000560 -0.004648669 -0.001961140 0.000000378 0.002172066 -0.009277178 0.000000331 -0.002490740 0.007661069 0.000000653 -0.012388687 0.003110081 -0.000000406 -0.008166513 -0.062413591 -0.000033715 -0.002685573 -0.003748231 0.000002830 0.009101027 -0.002770930 -0.000000932 -0.001744761 -0.003781893 0.000000034 -0.002160324 -0.003947328 0.000000314 0.002428517 0.004342397 0.000001237 0.004728610 -0.002660012 -0.003845859 0.004729074 -0.002659306 0.003845364 -0.002603579 0.000656045 -0.000000037 -0.000804766 0.003918171 -0.000000213 -0.005264795 0.001336785 0.000000035 0.003538793 0.002486887 0.001111155 0.003539411 0.002486707 -0.001112521 0.004938580 0.002688007 -0.000000415 -0.001154905 0.000093933 0.003915668 -0.001155352 0.000094427 -0.003915448 0.063641191 0.011116634 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -593.325833137738 -593.326229140364 -0.000396002627 -593.326165693839 0.000063446525 -593.326240424161 -0.000074730322 -593.326243590205 -0.000003166044 -593.326273863633 -0.000030273428 -593.326273788323 0.000000075310 -593.326274000514 -0.000000212191 -593.326274036587 -0.000000036072 -593.326274045575 -0.000000008988 -593.326274046887 -0.000000001312 -593.326274046923 -0.000000000035 -593.326274046936 -0.000000000013 -593.326274047 13 5.903899907954e+02 -2.892316119292e+03 9.542295072939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799887 -18.751043 -14.044870 -10.048587 -9.955945 -9.952898 -9.918457 -9.905407 -9.903239 -9.900926 -9.898793 -9.896552 -9.895927 -1.008420 -0.927697 -0.872393 -0.772231 -0.707621 -0.700541 -0.670323 -0.627633 -0.595689 -0.558761 -0.538940 -0.515687 -0.494009 -0.469710 -0.436542 -0.428151 -0.407477 -0.396899 -0.389485 -0.382621 -0.380098 -0.364862 -0.359267 -0.351737 -0.349610 -0.331239 -0.315267 -0.311057 -0.307028 -0.300936 -0.272801 -0.250972 -0.228811 -0.218336 -0.191738 -0.042192 -0.032006 0.008178 0.047283 0.064377 0.088650 0.095359 0.106391 0.108526 0.118509 0.136009 0.140156 0.143937 0.149872 0.154547 0.162552 0.165135 0.170821 0.189034 0.189408 0.191287 0.199161 0.219017 0.234676 0.234822 0.253122 0.253210 0.268899 0.269626 0.279537 0.285431 0.291939 0.305348 0.307473 0.319008 0.323250 0.327821 0.354119 0.363317 0.367686 0.372663 0.383015 0.388639 0.391144 0.409999 0.412250 0.425908 0.440111 0.451634 0.461809 0.466132 0.502790 0.520450 0.534542 0.560827 0.574438 0.580494 0.607399 0.622705 0.635176 0.661194 0.705871 0.727269 0.728677 0.769784 0.819067 0.825604 0.828986 0.862852 0.874839 0.886864 0.928215 0.930684 0.944521 0.965865 1.012885 1.042077 1.054587 1.057545 1.063889 1.070705 1.076978 1.079908 1.089758 1.159496 1.192226 1.239480 1.248541 1.281743 1.324447 1.350732 1.428700 1.478280 1.680171 1.727167 22.299868 22.386111 22.492773 22.549517 22.584147 22.616807 22.624551 22.661472 22.694510 22.785720 31.497036 41.513917 41.538716 29.116317 29.117419 22.044456 15.958867 15.959934 15.956407 15.955591 15.956014 15.955192 15.955836 15.956060 15.956590 15.954327 2.408129 2.774814 2.024990 1.552040 1.539656 1.509965 1.677799 1.531222 1.644833 1.505569 1.496775 1.651956 1.551349 1.482070 1.157364 1.314583 1.537637 1.108585 2.009533 1.317588 1.090401 1.293472 1.673752 1.186403 1.251279 1.163584 1.152713 1.557717 1.843194 1.460107 1.474421 2.245590 2.459195 1.160797 1.542906 1.806434 1.403796 2.129862 1.894415 1.740590 1.328255 1.186349 1.743965 1.141193 1.184739 1.763753 1.038175 1.274324 1.341884 1.100146 1.091295 1.179505 1.003819 1.516538 1.204838 1.597886 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 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0.19886 1.17422 0.81436 0.72607 0.68189 0.89066 0.89442 0.93460 0.16124 0.16551 0.23096 0.50717 0.19459 0.51687 0.25611 0.49106 0.15791 0.50730 0.26209 0.50730 0.26208 0.51026 0.24632 0.51579 0.25775 0.51588 0.25778 0.51331 0.25810 0.51331 0.25809 0.50737 0.27995 0.50872 0.26262 0.50872 0.26262 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.316220 -0.271313 -0.467365 0.305902 0.279145 -0.350722 -0.383354 -0.843780 -0.231152 -0.251197 0.255791 -0.212718 -0.673914 0.298236 0.227016 0.351030 0.230609 0.230613 0.243418 0.226461 0.226347 0.228583 0.228593 0.212672 0.228660 0.228659 0.00000 3.33550065e-01 -1.07942204e+00 5.39324464e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8478 -2.7436 0.0001 2.8716 -62.1535 -74.9445 -80.4027 -0.6693 -0.0007 0.0010 10.3468 -2.4443 -7.9024 -0.6693 -0.0007 0.0010 23.6617 -2.5120 0.0285 -27.1080 6.0866 0.0220 8.8591 0.7686 0.0122 0.0000 -3224.6135 -784.6319 -102.1005 49.0594 0.0408 1.1671 0.0117 0.0850 0.0050 -724.5197 -665.8359 -154.5296 0.0031 0.0256 11.3826 0 -593.326274 8.041E-9 2.264E-4 7.6925602,-1.8172928,-5.8752673,-0.4976433,-0.000518,0.0007791 C01 [X(C10H13N1O2)] 0.3335501 -1.079422 0.0000539 @ -0.000082990 0.000894051 -0.000022244 -0.000049129 -0.000222612 -0.000032551 0.000680191 0.000355574 -0.000020185 -0.000501782 -0.000239228 -0.000006219 0.000149287 0.000206633 -0.000000359 -0.000346721 -0.000083910 0.000000352 -0.000048518 0.000032735 0.000001212 0.000071460 -0.000034931 -0.000000540 0.000107034 -0.000104124 0.000000369 0.000258640 -0.000002293 -0.000000164 -0.000880126 -0.000602805 0.000085059 0.000024076 -0.000486074 -0.000004753 0.000191237 0.000214166 -0.000000752 0.000164617 0.000057130 -0.000000390 0.000060887 0.000171141 -0.000000069 -0.000090667 -0.000108086 -0.000000060 -0.000164294 0.000061249 0.000153092 -0.000164759 0.000060910 -0.000152957 0.000199791 0.000009193 0.000000134 -0.000032393 -0.000110359 0.000000043 0.000124576 0.000015101 -0.000000254 0.000070540 -0.000028387 0.000085043 0.000067102 -0.000028989 -0.000084260 0.000197471 -0.000173564 0.000000335 -0.000002772 0.000073856 -0.000242426 -0.000002760 0.000073623 0.000242545 166.11249999999995 AuxInfo=1/0/N:13,8,12,10,9,7,6,5,4,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s1s2s3;s1;s12;s6;s7;s3;s8;s8;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000239624 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,8,12,10,9,7,6,5,4,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s1s2s3;s1;s12;s6;s7;s3;s8;s8;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13345.inp" -scrdir="/scratch/" chk=000239624-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 000239624 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 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000897 0.000226 0.008986 0.003567 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.821548e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.3703431737 156 364 156 48 48 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 26 26 26 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 0 166.11249999999995 AuxInfo=1/0/N:13,8,12,10,9,7,6,5,4,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s1s2s3;s1;s12;s6;s7;s3;s8;s8;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.357947 0.000000 2.256126 2.379533 0.000000 3.648720 3.049088 1.423146 0.000000 4.646353 4.453836 2.437514 1.431485 0.000000 4.398113 2.959420 2.487443 1.418982 2.475883 0.000000 5.975502 5.429300 3.725113 2.441504 1.413679 2.821975 0.000000 4.685804 5.218145 2.871102 2.571947 1.520461 3.874343 2.549287 0.000000 5.791378 4.315037 3.764672 2.446707 2.845765 1.411050 2.437995 4.366193 0.000000 6.469388 5.391537 4.255745 2.833245 2.468963 2.453137 1.413739 3.859336 1.412517 0.000000 1.411915 1.256138 1.385912 2.526728 3.767844 3.036707 4.960228 4.237812 4.444665 5.248740 0.000000 1.490031 2.757852 3.628922 4.941091 6.061590 5.434666 7.342418 6.175027 6.844958 7.693224 2.444498 0.000000 2.418600 4.251169 4.663947 6.066497 7.001113 6.760658 8.362334 6.809834 8.167230 8.887590 3.724106 1.525178 0.000000 4.144203 2.228046 2.723678 2.173919 3.459385 1.091740 3.913656 4.744163 2.183426 3.446495 2.733102 4.924930 6.359567 0.000000 6.807842 6.466926 4.599190 3.433439 2.164613 3.918935 1.096962 2.734427 3.432930 2.177389 5.905019 8.225789 9.144085 5.010604 0.000000 2.268643 3.218341 1.021280 2.100499 2.577408 3.385724 3.983800 2.418006 4.546338 4.793941 2.031791 3.757191 4.484138 3.733764 4.676234 0.000000 4.393249 5.194953 2.880324 2.917597 2.195109 4.256021 3.291358 1.109313 4.897170 4.521224 4.136210 5.856423 6.377313 5.011729 3.505263 2.261966 0.000000 4.392967 5.194769 2.880290 2.917570 2.195106 4.255997 3.291376 1.109311 4.897162 4.521234 4.136139 5.856010 6.376786 5.011695 3.505296 2.261948 1.790750 0.000000 5.775630 6.280010 3.958013 3.479746 2.168710 4.644473 2.633290 1.102573 4.858753 4.045813 5.332710 7.265643 7.846449 5.607354 2.352096 3.511983 1.777626 1.777629 0.000000 6.510699 4.733402 4.650084 3.435456 3.941570 2.167318 3.435292 5.462010 1.095825 2.180521 5.114282 7.414237 8.816305 2.505981 4.344170 5.509297 5.972697 5.972687 5.934849 0.000000 7.562695 6.406453 5.350891 3.928521 3.456505 3.447317 2.180504 4.729272 2.184103 1.095288 6.328229 8.772032 9.980434 4.355811 2.508475 5.869518 5.415012 5.415029 4.719720 2.521916 0.000000 2.118062 2.694098 3.950392 5.145188 6.343731 5.465158 7.554149 6.594521 6.847538 7.786219 2.693754 1.105308 2.199179 4.848391 8.480358 4.222359 6.192257 6.445501 7.685750 7.325886 8.840627 0.000000 2.118073 2.693867 3.950185 5.144801 6.343291 5.464728 7.553630 6.594151 6.847029 7.785670 2.693748 1.105308 2.199178 4.848031 8.479823 4.222220 6.445586 6.191550 7.685331 7.325373 8.840043 1.789957 0.000000 3.389411 4.882994 5.643924 7.018089 8.026181 7.591987 9.364852 7.897391 9.002919 9.811675 4.577668 2.162250 1.105174 7.078575 10.181083 5.546201 7.465592 7.465025 8.941963 9.573546 10.897896 2.544127 2.544126 0.000000 2.675818 4.679783 4.770008 6.171801 6.986939 6.976948 8.365830 6.660689 8.359596 8.984328 4.010352 2.179733 1.103835 6.673213 9.085080 4.456406 6.325666 6.066134 7.654258 9.067024 10.074728 3.114581 2.548045 1.790895 0.000000 2.675810 4.679917 4.770181 6.172126 6.987341 6.977287 8.366301 6.661059 8.360016 8.984807 4.010357 2.179732 1.103836 6.673476 9.085582 4.456541 6.066995 6.325453 7.654682 9.067440 10.075243 2.548044 3.114580 1.790894 1.792267 0.000000 C10H13NO2 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 0 166.11249999999995 AuxInfo=1/0/N:13,8,12,10,9,7,6,5,4,11,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:26OO1NC3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s5;s6;s7s9;s1s2s3;s1;s12;s6;s7;s3;s8;s8;s8;s9;s10;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8729281 0.3738900 0.3135468 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 27807 LenC2= 4992 LenP2D= 16822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.97D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 152 152 152 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.023218352275 -592.950659884280 0.072558467995 -593.207001803720 -0.256341919440 -593.198772452346 0.008229351375 -593.280604606377 -0.081832154031 -593.325526293479 -0.044921687102 -593.326087162300 -0.000560868820 -593.326220227706 -0.000133065407 -593.326229966646 -0.000009738940 -593.326269411165 -0.000039444519 -593.326267414351 0.000001996813 -593.326269734336 -0.000002319985 -593.326269768213 -0.000000033877 -593.326269783436 -0.000000015222 -593.326269786419 -0.000000002983 -593.326269786444 -0.000000000025 -593.326269786445 -0.000000000001 -593.326269786439 0.000000000006 -593.326269786 18 5.903900166149e+02 -2.892316171648e+03 9.542295420733e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930989. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.40D-15 1.23D-09 XBig12= 3.20D+02 1.34D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.40D-15 1.23D-09 XBig12= 9.90D+01 2.56D+00. 78 vectors produced by pass 2 Test12= 6.40D-15 1.23D-09 XBig12= 4.86D-01 8.75D-02. 78 vectors produced by pass 3 Test12= 6.40D-15 1.23D-09 XBig12= 2.38D-04 1.92D-03. 49 vectors produced by pass 4 Test12= 6.40D-15 1.23D-09 XBig12= 2.97D-08 3.04D-05. 7 vectors produced by pass 5 Test12= 6.40D-15 1.23D-09 XBig12= 1.90D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 6.40D-15 1.23D-09 XBig12= 6.22D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 370 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.018 -2.413 128.234 0.012 -0.001 64.034 297.924 0.290 258.285 0.030 -0.006 97.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT968.200S Sun Feb 4 14:33:59 2018 -18.79989 -18.75104 -14.04487 -10.04859 -9.95595 -9.95290 -9.91846 -9.90541 -9.90324 -9.90092 -9.89879 -9.89655 -9.89593 -1.00842 -0.92770 -0.87239 -0.77223 -0.70762 -0.70054 -0.67032 -0.62763 -0.59569 -0.55876 -0.53894 -0.51569 -0.49401 -0.46971 -0.43654 -0.42815 -0.40748 -0.39690 -0.38948 -0.38262 -0.38010 -0.36486 -0.35927 -0.35174 -0.34961 -0.33124 -0.31527 -0.31106 -0.30703 -0.30094 -0.27280 -0.25097 -0.22881 -0.21834 -0.19174 -0.04219 -0.03201 0.00818 0.04728 0.06438 0.08865 0.09536 0.10639 0.10853 0.11851 0.13601 0.14016 0.14394 0.14987 0.15455 0.16255 0.16514 0.17082 0.18903 0.18941 0.19129 0.19916 0.21902 0.23468 0.23483 0.25313 0.25321 0.26890 0.26963 0.27954 0.28543 0.29195 0.30535 0.30748 0.31901 0.32325 0.32782 0.35412 0.36332 0.36769 0.37266 0.38302 0.38864 0.39114 0.41000 0.41229 0.42591 0.44011 0.45164 0.46181 0.46613 0.50279 0.52045 0.53454 0.56083 0.57444 0.58049 0.60739 0.62270 0.63518 0.66119 0.70587 0.72727 0.72868 0.76978 0.81907 0.82560 0.82899 0.86285 0.87484 0.88686 0.92821 0.93068 0.94452 0.96587 1.01289 1.04208 1.05459 1.05755 1.06389 1.07071 1.07698 1.07991 1.08976 1.15950 1.19223 1.23948 1.24854 1.28174 1.32445 1.35073 1.42870 1.47828 1.68017 1.72717 22.29987 22.38611 22.49277 22.54952 22.58415 22.61681 22.62455 22.66147 22.69451 22.78572 31.49704 41.51392 41.53872 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 O O N C C C C C C C C C C H H H H H H H H H H H H H -0.316221 -0.271319 -0.467392 0.305963 0.279140 -0.350723 -0.383380 -0.843782 -0.231157 -0.251205 0.255809 -0.212721 -0.673918 0.298235 0.227020 0.351035 0.230608 0.230612 0.243418 0.226458 0.226348 0.228584 0.228593 0.212673 0.228661 0.228661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.316221 -0.271319 -0.116357 0.305963 0.279140 -0.052488 -0.156361 -0.139144 -0.004699 -0.024857 0.255809 0.244456 -0.003922 0.00000 -3.45870128e-01 1.07554063e+00 5.31211465e-05 1.85017513e+02 -2.41346400e+00 1.28233794e+02 1.24297742e-02 -8.26596558e-04 6.40337785e+01 -0.0011 -0.0003 0.0007 1.5256 9.2232 15.6798 28.1855 63.0369 66.7647 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 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 26.4306 63.0230 66.7598 90.6824 126.6788 183.3809 202.4797 206.1862 253.1514 253.2520 289.8459 321.4298 382.3791 421.0472 444.7679 526.2595 539.4876 600.8774 639.2448 700.3948 702.4478 727.1982 764.3290 766.6444 800.6981 821.2404 871.2483 879.2618 951.1198 975.8319 982.7599 992.5501 1042.0116 1042.2567 1049.4401 1110.8432 1116.2009 1140.7119 1161.5482 1174.5333 1199.2640 1249.4202 1271.9792 1303.8741 1355.3584 1379.0945 1398.0405 1400.2817 1442.2018 1455.8248 1463.6553 1476.5088 1481.4483 1489.8899 1490.5009 1522.9332 1597.1315 1619.1693 1665.5373 2952.9742 2993.6399 3007.0832 3021.2109 3064.6605 3085.4989 3091.4170 3103.8863 3119.3752 3135.5065 3159.1704 3187.6744 3553.7036 2.5476 4.1866 3.7740 3.8054 3.2096 3.2822 1.0707 4.2370 4.2361 1.1884 3.4816 6.3225 3.7119 3.2693 2.9797 5.3039 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