Gaussian 09 GINC-KIMIK2070 CBGUSER 000149221 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.16559999999987 0 1 AuxInfo=1/0/N:15,14,11,12,9,10,13,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s2;s13;s9;s10;s11;s12;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8741.inp" -scrdir="/scratch/" chk=000149221.chk nprocshared=4 mem=3GB #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 000149221 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 1 1 2 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 2 3 4 7 14 13 8 13 20 9 10 11 12 11 16 12 17 18 19 15 21 22 23 24 25 26 1.6397 1.4552 1.4566 1.7458 1.4194 1.2268 1.3954 1.401 1.0179 1.3949 1.395 1.3949 1.3949 1.3948 1.0865 1.395 1.0864 1.081 1.087 1.5082 1.0935 1.0929 1.0934 1.0935 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 8 8 13 1 1 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 5 5 6 2 2 2 21 21 22 13 13 13 24 24 25 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 7 4 7 7 14 13 20 20 9 10 10 11 12 12 11 16 16 12 17 17 9 18 18 10 19 19 6 15 15 21 22 23 22 23 23 24 25 26 25 26 26 108.521 107.3403 104.8093 120.6888 106.6918 107.7202 119.524 128.1239 115.243 116.6331 119.9992 120.0037 119.9971 119.9867 120.0082 120.0051 120.0078 121.2566 118.7337 119.994 121.2894 118.7151 119.9965 124.2555 115.7479 119.9994 120.7795 119.221 127.4496 120.792 111.7581 110.1553 108.5891 110.1676 108.9442 110.007 108.9408 109.7423 109.8177 109.8426 108.9852 109.5389 108.894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 7 2 2 3 3 4 4 1 1 1 13 13 20 20 8 8 20 20 1 1 10 10 1 1 9 9 6 6 12 12 6 6 11 11 7 7 16 16 7 7 17 17 5 5 5 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 2 2 2 7 7 7 7 7 7 14 14 14 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 14 14 14 9 10 9 10 9 10 21 22 23 11 12 11 12 5 15 5 15 11 16 11 16 12 17 12 17 9 18 9 18 10 19 10 19 8 18 8 18 8 19 8 19 24 25 26 24 25 26 66.307 -65.643 -179.9966 -90.003 89.987 24.9768 -155.0332 155.9101 -24.1 -60.3307 -179.56 61.2076 -0.0102 -179.9927 -179.9838 0.0337 0.1942 -179.9985 -179.8325 -0.0252 179.9977 0.5048 0.0077 -179.4852 -179.9984 -0.4468 -0.0084 179.5431 -179.9825 -0.0973 0.0 179.8852 179.9817 0.0927 -0.0008 -179.8898 -0.0035 -179.8981 179.5021 -0.3925 0.005 179.8957 -179.5581 0.3327 118.0591 -1.7249 -121.4588 -61.7629 178.4532 58.7192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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= 6786 NPrTT= 34277 LenC2= 5924 LenP2D= 19332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.35D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00655 0.01071 0.01435 0.01678 0.01708 0.01753 0.01754 0.01939 0.02034 0.02152 0.02155 0.02156 0.02156 0.02157 0.02158 0.02448 0.03787 0.07135 0.07470 0.09549 0.10378 0.10891 0.11345 0.13109 0.15581 0.15760 0.15998 0.15999 0.16000 0.16002 0.16006 0.16021 0.16035 0.16235 0.16419 0.16947 0.19364 0.20017 0.21996 0.23092 0.23603 0.24568 0.24848 0.25000 0.25007 0.27392 0.29386 0.31854 0.34337 0.34398 0.34415 0.34425 0.34435 0.34700 0.35156 0.35210 0.35231 0.35559 0.38727 0.40829 0.42429 0.43131 0.44706 0.46013 0.46456 0.46461 0.46729 0.47505 0.55341 0.63045 0.92939 0.93350 RFO step: Lambda=-6.26675317D-06. 1 2 3 0.00204642 0.00000432 0.00000000 0.00000369 0.00000280 0.00000280 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 3.53827 3.06664 3.06885 3.51927 2.79304 2.38474 2.67934 2.65539 1.93371 2.65289 2.65465 2.69055 2.69133 2.66343 2.06790 2.65637 2.06741 2.06105 2.07263 2.88644 2.08859 2.08412 2.08859 2.08982 2.07662 2.08964 1.88938 1.88920 1.68984 2.10111 1.92849 1.92001 1.95120 2.24737 2.01453 2.02128 2.07168 2.05838 2.15303 2.14185 2.04603 2.09529 2.07138 2.10439 2.10727 2.05490 2.10661 2.12151 2.08636 2.08662 2.11020 2.10537 2.09526 2.08254 2.15264 2.14885 1.98169 1.94222 1.81067 1.94207 1.91632 1.93178 1.91723 1.94138 1.89512 1.94514 1.89625 1.88720 1.89777 1.12787 -1.17647 3.12193 -1.55517 1.60031 0.40702 -2.72069 2.76841 -0.35930 -1.07537 -3.13484 1.08788 0.01050 -3.13817 -3.13352 0.00099 -0.00131 3.13668 -3.14046 -0.00247 -3.12441 -0.00109 0.00249 3.12581 3.12458 0.00197 -0.00243 -3.12503 -3.13981 -0.00104 0.00906 -3.13536 3.13936 0.00017 -0.00911 3.13489 -0.00573 3.13873 -3.12902 0.01544 0.00568 -3.13830 3.12812 -0.01587 2.05205 -0.03372 -2.12366 -1.08595 3.11146 1.02152 0.00045 -0.00102 -0.00107 0.00005 0.00009 0.00043 -0.00017 0.00038 0.00001 0.00002 0.00020 0.00023 0.00035 -0.00036 0.00007 -0.00029 0.00003 0.00002 0.00002 -0.00021 0.00002 0.00007 0.00002 -0.00002 0.00009 -0.00002 0.00006 0.00016 -0.00035 -0.00010 0.00014 0.00004 0.00046 0.00001 -0.00005 0.00004 0.00003 0.00008 -0.00010 0.00027 -0.00019 -0.00007 0.00019 -0.00019 0.00000 0.00004 -0.00012 0.00007 -0.00006 -0.00025 0.00031 0.00000 -0.00001 0.00001 0.00007 -0.00003 -0.00004 -0.00007 0.00014 -0.00003 0.00003 -0.00007 0.00001 -0.00010 0.00000 -0.00004 0.00004 0.00005 0.00004 -0.00005 -0.00008 -0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00008 0.00000 -0.00008 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00005 0.00045 -0.00077 -0.00078 -0.00074 -0.00018 0.00008 -0.00027 0.00024 0.00011 0.00031 0.00031 0.00008 0.00024 -0.00013 0.00011 -0.00015 0.00012 0.00015 0.00010 0.00016 0.00012 0.00033 0.00013 0.00012 0.00017 0.00010 -0.00026 -0.00013 0.00041 0.00009 0.00001 -0.00006 0.00063 -0.00075 0.00037 0.00039 0.00024 0.00026 -0.00051 -0.00013 0.00009 0.00004 0.00038 -0.00031 -0.00006 0.00028 -0.00024 -0.00002 -0.00013 -0.00039 0.00052 -0.00006 0.00015 -0.00009 -0.00034 0.00045 -0.00006 -0.00006 0.00078 -0.00003 -0.00009 -0.00047 -0.00007 0.00004 -0.00025 0.00003 0.00007 -0.00001 0.00012 -0.00083 -0.00065 -0.00072 -0.00002 0.00035 -0.00012 0.00025 -0.00004 0.00033 0.00018 -0.00013 -0.00048 -0.00046 -0.00033 -0.00028 -0.00015 -0.00007 -0.00020 -0.00026 -0.00038 -0.00092 0.00057 -0.00131 0.00018 0.00099 -0.00050 0.00137 -0.00011 -0.00014 -0.00079 -0.00027 -0.00092 0.00022 0.00047 0.00034 0.00059 0.00072 0.00139 -0.00078 -0.00011 -0.00086 -0.00110 0.00064 0.00039 -0.00038 -0.00033 -0.00034 -0.00025 -0.00021 -0.00021 0.00066 -0.00146 -0.00153 -0.00030 -0.00018 0.00028 -0.00017 0.00073 -0.00007 -0.00006 0.00031 0.00048 0.00063 -0.00070 0.00015 -0.00054 0.00005 -0.00003 0.00000 -0.00054 0.00008 -0.00007 0.00010 -0.00009 0.00013 -0.00010 0.00010 0.00066 -0.00166 -0.00009 0.00055 0.00010 0.00121 0.00061 -0.00041 -0.00020 0.00017 0.00035 -0.00051 0.00119 -0.00082 -0.00037 0.00066 -0.00088 0.00019 0.00018 -0.00062 0.00041 -0.00013 -0.00131 0.00145 0.00016 -0.00018 0.00001 0.00028 -0.00021 -0.00007 -0.00003 -0.00005 0.00019 0.00026 -0.00047 0.00013 -0.00053 0.00022 -0.00026 0.00015 0.00018 0.00025 -0.00249 -0.00293 -0.00255 0.00040 0.00003 -0.00009 -0.00045 0.00037 0.00001 0.00024 -0.00003 -0.00025 -0.00005 -0.00002 0.00035 0.00038 0.00079 0.00131 0.00038 0.00091 0.00149 -0.00030 0.00188 0.00009 -0.00175 -0.00004 -0.00214 -0.00042 -0.00020 0.00105 -0.00023 0.00102 -0.00008 -0.00010 -0.00005 -0.00007 -0.00064 -0.00191 0.00116 -0.00010 0.00118 0.00120 -0.00057 -0.00055 -0.00097 -0.00098 -0.00128 -0.00150 -0.00151 -0.00180 0.00111 -0.00223 -0.00230 -0.00104 -0.00036 0.00036 -0.00044 0.00097 0.00003 0.00025 0.00062 0.00056 0.00087 -0.00083 0.00027 -0.00069 0.00017 0.00012 0.00011 -0.00038 0.00020 0.00025 0.00023 0.00003 0.00030 0.00000 -0.00015 0.00053 -0.00125 -0.00001 0.00056 0.00005 0.00184 -0.00014 -0.00005 0.00018 0.00041 0.00061 -0.00102 0.00106 -0.00073 -0.00032 0.00105 -0.00118 0.00013 0.00047 -0.00086 0.00039 -0.00027 -0.00170 0.00197 0.00010 -0.00002 -0.00008 -0.00008 0.00023 -0.00014 -0.00009 0.00074 0.00016 0.00018 -0.00093 0.00006 -0.00049 -0.00003 -0.00022 0.00022 0.00017 0.00037 -0.00332 -0.00359 -0.00327 0.00037 0.00039 -0.00021 -0.00019 0.00033 0.00034 0.00042 -0.00016 -0.00073 -0.00051 -0.00036 0.00008 0.00023 0.00072 0.00112 0.00013 0.00053 0.00057 0.00027 0.00057 0.00027 -0.00076 -0.00053 -0.00076 -0.00053 -0.00034 0.00026 -0.00050 0.00010 0.00014 0.00036 0.00029 0.00052 0.00007 -0.00052 0.00039 -0.00021 0.00032 0.00009 0.00007 -0.00015 -0.00135 -0.00132 -0.00162 -0.00175 -0.00171 -0.00202 3.53938 3.06441 3.06654 3.51823 2.79268 2.38510 2.67890 2.65636 1.93374 2.65314 2.65527 2.69111 2.69221 2.66260 2.06816 2.65568 2.06758 2.06117 2.07273 2.88606 2.08879 2.08438 2.08882 2.08984 2.07692 2.08964 1.88923 1.88973 1.68859 2.10110 1.92905 1.92006 1.95304 2.24723 2.01449 2.02146 2.07210 2.05899 2.15201 2.14290 2.04530 2.09496 2.07243 2.10320 2.10740 2.05537 2.10575 2.12190 2.08609 2.08492 2.11217 2.10548 2.09524 2.08247 2.15256 2.14907 1.98155 1.94213 1.81141 1.94224 1.91650 1.93085 1.91729 1.94089 1.89509 1.94491 1.89647 1.88737 1.89814 1.12455 -1.18005 3.11866 -1.55480 1.60070 0.40681 -2.72088 2.76874 -0.35895 -1.07494 -3.13500 1.08715 0.00999 -3.13852 -3.13345 0.00123 -0.00059 3.13780 -3.14034 -0.00194 -3.12384 -0.00082 0.00306 3.12608 3.12381 0.00144 -0.00319 -3.12556 -3.14014 -0.00078 0.00856 -3.13527 3.13949 0.00053 -0.00882 3.13541 -0.00565 3.13821 -3.12863 0.01523 0.00600 -3.13820 3.12819 -0.01602 2.05070 -0.03504 -2.12528 -1.08771 3.10974 1.01950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001071 0.000187 0.007687 0.002047 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.213348e-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 1 1 2 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 15 15 15 2 3 4 7 14 13 8 13 20 9 10 11 12 11 16 12 17 18 19 15 21 22 23 24 25 26 1.8724 1.6228 1.624 1.8623 1.478 1.262 1.4178 1.4052 1.0233 1.4039 1.4048 1.4238 1.4242 1.4094 1.0943 1.4057 1.094 1.0907 1.0968 1.5274 1.1052 1.1029 1.1052 1.1059 1.0989 1.1058 -DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 8 8 13 1 1 9 6 6 11 7 7 11 7 7 12 8 8 9 8 8 10 5 5 6 2 2 2 21 21 22 13 13 13 24 24 25 1 1 1 1 1 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 7 4 7 7 14 13 20 20 9 10 10 11 12 12 11 16 16 12 17 17 9 18 18 10 19 19 6 15 15 21 22 23 22 23 23 24 25 26 25 26 26 108.2535 108.2431 96.8206 120.3845 110.4943 110.0087 111.7955 128.7647 115.4243 115.8109 118.6987 117.9367 123.3595 122.7188 117.2289 120.0511 118.6813 120.5725 120.7378 117.7373 120.6999 121.5536 119.5396 119.5545 120.9057 120.6291 120.0498 119.321 123.3371 123.1199 113.5427 111.2809 103.744 111.2725 109.7971 110.6828 109.849 111.2328 108.5826 111.4481 108.6471 108.1284 108.734 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 4 7 2 2 3 3 4 4 1 1 1 13 13 20 20 8 8 20 20 1 1 10 10 1 1 9 9 6 6 12 12 6 6 11 11 7 7 16 16 7 7 17 17 5 5 5 6 6 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 2 2 2 7 7 7 7 7 7 14 14 14 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 14 14 14 9 10 9 10 9 10 21 22 23 11 12 11 12 5 15 5 15 11 16 11 16 12 17 12 17 9 18 9 18 10 19 10 19 8 18 8 18 8 19 8 19 24 25 26 24 25 64.6221 -67.4066 178.8736 -89.1047 91.6911 23.3204 -155.8838 158.6181 -20.5862 -61.614 -179.6129 62.3311 0.6017 -179.8037 -179.5376 0.0569 -0.0751 179.7188 -179.9354 -0.1415 -179.0155 -0.0625 0.1428 179.0958 179.0251 0.1131 -0.1391 -179.0512 -179.8976 -0.0596 0.5189 -179.6431 179.8719 0.0099 -0.5222 179.6157 -0.3283 179.836 -179.2795 0.8848 0.3257 -179.8113 179.2279 -0.9091 117.5738 -1.9323 -121.6767 -62.2206 178.2733 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.16559999999987 AuxInfo=1/0/N:15,14,11,12,9,10,13,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s2;s13;s9;s10;s11;s12;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639676 0.000000 1.455230 2.514387 0.000000 1.456598 2.496777 2.530423 0.000000 6.882185 7.448552 7.008669 7.813390 0.000000 5.931008 6.544842 6.500099 6.523814 2.357576 0.000000 1.745817 2.683241 2.573906 2.591824 5.268120 4.185190 0.000000 4.535614 5.202075 5.145910 5.168771 3.011016 1.395394 2.789796 0.000000 2.725624 3.487943 2.921688 3.844154 4.188779 3.690774 1.394949 2.415885 0.000000 2.725718 3.487876 3.826605 2.942385 5.349458 3.691175 1.394988 2.416114 2.416121 0.000000 4.023764 4.700677 4.296907 4.977600 2.864151 2.416290 2.416079 1.394884 1.394789 2.789941 0.000000 4.023921 4.700731 4.956904 4.319443 4.390018 2.416574 2.416116 1.394910 2.789769 1.394986 2.416095 0.000000 6.884571 7.468592 7.239385 7.638076 1.226789 1.401037 5.168892 2.514740 4.353590 4.927857 2.959404 3.753148 0.000000 2.645171 1.419379 3.147626 3.119799 8.809377 7.964132 4.037521 6.619900 4.814846 4.814768 6.078069 6.078134 8.873911 0.000000 8.270702 8.831684 8.700513 8.919403 2.382000 2.409154 6.532344 3.768752 5.823635 6.098622 4.436457 4.791459 1.508173 10.243934 0.000000 2.891022 3.554014 2.575049 4.203054 4.570629 4.554846 2.167735 3.391773 1.086471 3.408994 2.140765 3.876027 4.988151 4.712517 6.493346 0.000000 2.891713 3.554818 4.189965 2.592685 6.378705 4.555025 2.168034 3.391758 3.409114 1.086376 3.876102 2.140663 5.866039 4.713307 6.929731 4.321527 0.000000 4.828693 5.441522 4.850015 5.898068 2.184778 2.719123 3.365086 2.193616 2.103363 3.868840 1.081046 3.422191 2.711891 6.763480 4.212637 2.386818 4.955192 0.000000 4.872388 5.484878 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22.27082 22.39733 22.49443 22.53975 22.55188 22.60693 22.62498 22.70052 22.77851 31.47588 41.46329 41.51601 41.52346 41.54674 191.59702 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 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6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74093 1.22754 0.97507 1.00603 1.17498 0.33368 1.80066 1.80081 1.79698 0.20809 0.20696 0.20898 0.75914 0.76390 0.70831 0.50552 0.23527 0.42391 1.13232 0.85940 0.93567 0.92604 1.06411 1.33826 1.05560 0.29135 0.49503 0.33565 1.13254 0.85904 0.95900 1.01333 1.24224 1.02214 1.14086 0.46690 0.31356 0.38915 1.13254 0.85905 0.95850 1.01286 1.20686 1.01127 1.18717 0.44311 0.31175 0.42153 1.13247 0.85922 0.97402 0.84404 1.33422 1.05996 1.00821 0.42916 0.20327 0.36830 1.15911 0.83111 0.82413 0.73816 0.97850 0.99164 1.16634 0.11027 0.16182 0.47954 1.17420 0.81391 0.74781 0.54184 0.84201 0.95473 0.88411 -0.09507 0.04848 0.24307 1.17436 0.81402 0.77342 0.25506 0.83492 0.96911 0.79508 -0.10589 -0.21732 0.18042 1.17437 0.81395 0.75552 0.55519 0.92957 0.95521 0.73638 -0.04635 0.14554 0.20367 1.17436 0.81402 0.75611 0.52679 0.93671 0.94342 0.74445 0.00120 0.10105 0.19716 1.17429 0.81404 0.75149 0.54210 0.93717 0.94488 0.77419 0.03845 0.12118 0.22626 1.17428 0.81409 0.74651 0.53721 0.92237 0.92773 0.80700 0.10711 0.13649 0.25466 1.17451 0.81416 0.79470 0.21910 0.90243 0.86165 0.73599 0.07375 0.05658 0.15185 1.17427 0.81441 0.74990 0.65455 0.70061 0.98781 0.98094 0.04396 0.18224 0.19668 1.17414 0.81426 0.72711 0.71747 0.88763 0.94403 0.93127 0.16711 0.25400 0.19460 0.51216 0.20677 0.51231 0.20897 0.50826 0.17031 0.51791 0.24330 0.49890 0.18369 0.51491 0.23988 0.51226 0.23937 0.51493 0.23968 0.50954 0.25047 0.50694 0.22029 0.50978 0.25249 -4.0588 -3.6251 -3.1833 6.3046 -81.5964 -95.3705 -99.9827 16.8656 -10.9043 -0.0115 10.7201 -3.0540 -7.6662 16.8656 -10.9043 -0.0115 -87.3551 -18.1051 -9.3461 -31.2014 -35.5568 -69.9977 -27.4293 0.8959 -9.3593 -6.0698 -4859.5351 -568.1928 -319.6227 243.2428 -243.5329 15.9796 3.8034 -37.0582 -8.0130 -1130.3868 -979.0487 -168.9025 -17.4591 -25.9940 -6.8122 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 0 218.16559999999987 AuxInfo=1/0/N:15,14,11,12,9,10,13,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s2;s13;s9;s10;s11;s12;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.872370 0.000000 1.622798 2.835962 0.000000 1.623964 2.836686 2.817210 0.000000 7.028488 7.474668 7.314739 8.100505 0.000000 6.063626 6.570901 6.816687 6.770181 2.348632 0.000000 1.862316 2.793246 2.866688 2.859215 5.289511 4.201693 0.000000 4.647385 5.225047 5.430675 5.416543 2.986883 1.417848 2.785162 0.000000 2.819561 3.537257 3.166672 4.111619 4.252743 3.765031 1.403851 2.447925 0.000000 2.809435 3.557499 4.102952 3.128171 5.386453 3.725780 1.404779 2.458499 2.472464 0.000000 4.133356 4.727859 4.554042 5.251824 2.895946 2.493934 2.420023 1.423776 1.409427 2.853462 0.000000 4.116073 4.733726 5.238402 4.515262 4.388086 2.426202 2.405718 1.424193 2.831884 1.405691 2.467048 0.000000 7.067778 7.530675 7.603073 7.939605 1.261951 1.405174 5.228816 2.545523 4.474564 4.992418 3.068960 3.778552 0.000000 2.783044 1.478014 3.320726 3.349321 8.892126 8.048189 4.166402 6.695989 4.890038 4.917971 6.147584 6.161776 8.995537 0.000000 8.465100 8.897023 9.081997 9.217381 2.456011 2.454018 6.606635 3.834935 5.963517 6.174596 4.568906 4.838341 1.527439 10.370579 0.000000 2.937256 3.590297 2.728124 4.430977 4.705062 4.668637 2.175080 3.446961 1.094283 3.455980 2.181862 3.925869 5.169871 4.757404 6.693108 0.000000 2.922032 3.627301 4.407083 2.669662 6.429448 4.611649 2.177052 3.459222 3.456489 1.094025 3.947162 2.186864 5.944076 4.809897 7.020087 4.347236 0.000000 5.000061 5.520523 5.164867 6.227008 2.176151 2.739017 3.418345 2.179123 2.180625 3.944012 1.090661 3.451699 2.773569 6.888929 4.292755 2.528964 5.037767 0.000000 4.974734 5.529263 6.205210 5.105224 4.898594 2.640564 3.403045 2.189899 3.928669 2.165388 3.460747 1.096788 4.042565 6.910187 4.794443 5.022634 2.515449 4.357135 0.000000 6.532457 7.026270 7.445636 7.032887 3.221127 1.023273 4.703014 2.074399 4.522220 3.935088 3.376791 2.532023 2.067295 8.493790 2.507027 5.503250 4.641295 3.744834 2.295826 0.000000 3.001330 2.142856 2.953601 3.754108 9.108835 8.495278 4.524361 7.120304 5.044706 5.495289 6.380630 6.734151 9.345956 1.105235 10.783287 4.679751 5.502012 7.016125 7.575878 9.035392 0.000000 3.718248 2.043379 4.289667 4.314155 9.209219 8.407638 4.832215 7.125483 5.460679 5.498881 6.609017 6.633110 9.313432 1.102870 10.647155 5.341161 5.411672 7.299617 7.337154 8.838368 1.806529 0.000000 3.007790 2.142754 3.720535 2.994969 9.558486 8.502345 4.541959 7.142328 5.488962 5.088269 6.744159 6.414999 9.556461 1.105236 10.890333 5.473844 4.746900 7.578597 7.054399 8.851077 1.818235 1.807105 0.000000 8.728666 8.970443 9.488071 9.438105 3.168502 2.771367 6.877360 4.134399 6.352398 6.326652 5.003545 4.968854 2.186217 10.434838 1.105885 7.139138 7.097383 4.841185 4.786613 2.582186 10.937046 10.616997 10.942528 0.000000 9.212820 9.629280 9.693722 10.068513 2.567437 3.372695 7.375901 4.668328 6.577818 7.084398 5.168706 5.796935 2.147192 11.088993 1.098899 7.182634 7.983465 4.678178 5.843028 3.575997 11.433810 11.347771 11.674186 1.791002 0.000000 8.711163 9.317036 9.361074 9.308249 3.192183 2.747674 6.863536 4.117044 6.347748 6.302838 4.998756 4.939696 2.188847 10.793698 1.105789 7.137089 7.065133 4.845558 4.746212 2.536794 11.220806 11.148478 11.225794 1.790738 1.791899 0.000000 1.4962647 0.2086936 0.2007522 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= 174 175 175 175 175 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 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 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= 6786 NPrTT= 34277 LenC2= 5868 LenP2D= 18984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.17D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1101.48706985360 -1101.36845369928 0.118616154316 -1101.86580813298 -0.497354433698 -1101.93315571709 -0.067347584108 -1102.07483964234 -0.141683925249 -1102.08453158699 -0.009691944654 -1102.08680874596 -0.002277158969 -1102.08715896452 -0.000350218563 -1102.08718502283 -0.000026058311 -1102.08718824316 -0.000003220323 -1102.08716672912 0.000021514034 -1102.08716659240 0.000000136722 -1102.08716692632 -0.000000333917 -1102.08716698862 -0.000000062301 -1102.08716700153 -0.000000012914 -1102.08716700298 -0.000000001445 -1102.08716700302 -0.000000000041 -1102.08716700301 0.000000000007 -1102.08716700302 -0.000000000012 -1102.08716700 19 1.099862083768e+03 -4.833161401365e+03 1.510627224483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.59687370e+00 -1.42620995e+00 -1.25239790e+00 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.070229642 -0.007119365 -0.045271166 -0.015740093 0.006769012 -0.083324204 0.030490015 0.146311818 0.086006967 0.069484405 -0.145135864 0.057872677 0.017422141 0.046640392 0.006012486 -0.001960589 -0.003295362 -0.000649510 -0.036279930 -0.004340831 -0.015090920 -0.013270353 0.008934976 -0.000432770 0.001280752 0.006172365 -0.001899337 0.001778842 -0.012214613 -0.003795145 0.015429981 0.021524120 0.004766601 0.006680310 -0.011145692 0.000808666 -0.017856503 -0.037876467 -0.005330019 0.027253622 0.003526125 0.001285800 -0.004846709 -0.002412006 -0.000017906 0.004630548 0.003698165 0.001670252 0.005935186 -0.002706904 0.001045657 -0.010925813 -0.000346954 -0.000762181 -0.002822040 -0.005616518 -0.000674342 -0.004237621 -0.002839251 -0.000525590 0.005074499 0.006717408 0.003359441 -0.004646085 -0.000018041 -0.005194661 0.006570613 -0.005794622 0.002349391 -0.003522401 -0.005399733 -0.006027768 -0.001476445 0.002688172 0.000074238 -0.004216690 -0.006720335 0.003743345 0.146311818 0.032405795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1102.16541078434 -1102.16557927388 -0.000168489543 -1102.16557399026 0.000005283623 -1102.16558036279 -0.000006372533 -1102.16558078158 -0.000000418788 -1102.16563777074 -0.000056989163 -1102.16563760866 0.000000162078 -1102.16563783170 -0.000000223034 -1102.16563790852 -0.000000076824 -1102.16563801137 -0.000000102850 -1102.16563801578 -0.000000004407 -1102.16563801589 -0.000000000112 -1102.16563801589 -0.000000000007 -1102.16563801593 -0.000000000033 -1102.16563801591 0.000000000018 -1102.16563802 15 1.097858965830e+03 -4.747061063203e+03 1.469256075597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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0.81430 0.72473 0.72836 0.87703 0.93882 0.92644 0.16511 0.24756 0.19969 0.50667 0.21134 0.50668 0.20882 0.50243 0.17584 0.51361 0.25274 0.49668 0.18713 0.50971 0.24684 0.50771 0.24696 0.51003 0.24855 0.50409 0.25364 0.50426 0.22145 0.50448 0.25588 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 S O O O O N C C C C C C C C C H H H H H H H H H H H 0.982335 -0.395216 -0.510422 -0.514545 -0.244047 -0.445040 -0.076177 0.510247 -0.224582 -0.209201 -0.319839 -0.421617 0.223348 -0.483485 -0.796230 0.281993 0.284496 0.321729 0.233645 0.316198 0.243451 0.245337 0.241423 0.242274 0.274281 0.239643 0.00000 -1.93175086e+00 -1.47485145e+00 -1.14727534e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9100 -3.7487 -2.9161 6.8311 -84.1938 -95.7565 -100.8209 17.7633 -10.6498 0.1801 9.3966 -2.1661 -7.2305 17.7633 -10.6498 0.1801 -128.3094 -16.6676 -20.0893 -35.4742 -40.7673 -79.8922 -30.9388 1.1433 -11.6593 -7.3369 -5099.6724 -601.6222 -385.8176 273.8870 -295.4183 24.2100 8.1516 -80.8229 -6.4375 -1186.2530 -1037.0756 -187.2071 -17.0127 -40.6457 -4.7817 0 -1102.165638 3.294E-9 3.219E-4 6.9861125,-1.6104434,-5.375669,13.2065724,-7.9178316,0.1338861 C01 [X(C9H11N1O4S1)] -1.9317509 -1.4748514 -1.1472753 @ 0.000509129 -0.000119078 0.001282731 0.000064368 0.000003566 -0.000177799 -0.000140638 -0.000893597 -0.000479037 -0.000440004 0.000947435 -0.000242033 0.000015524 0.000428122 0.000095756 0.000389061 -0.000401026 0.000030080 0.000329049 0.000211944 -0.000080469 -0.000639812 0.000296770 0.000007561 -0.000620160 -0.000361481 -0.000058805 -0.000579288 -0.000204552 -0.000043779 0.000843296 0.000516902 0.000093792 0.000479497 -0.000260897 0.000021006 -0.000427852 -0.000222338 -0.000254485 -0.000048180 0.000087665 -0.000339466 0.000102731 -0.000013134 0.000107167 0.000115465 0.000023501 0.000004147 0.000091812 0.000031928 0.000000461 -0.000229771 -0.000140214 -0.000040783 -0.000014900 -0.000014915 -0.000017949 0.000041566 -0.000018297 0.000007596 0.000002914 -0.000029249 0.000077501 0.000067196 0.000004565 -0.000061227 0.000021135 0.000007075 0.000073778 0.000066319 0.000031679 -0.000003362 -0.000046144 0.000081222 0.000005981 0.000047687 0.000006401 -0.000008364 218.16559999999987 AuxInfo=1/0/N:15,14,11,12,9,10,13,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s2;s13;s9;s10;s11;s12;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000149221 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.16559999999987 0 1 AuxInfo=1/0/N:15,14,11,12,9,10,13,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s2;s13;s9;s10;s11;s12;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19758.inp" -scrdir="/scratch/" chk=000149221-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149221 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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| 0.001271 0.000321 0.108896 0.032972 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.978190e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.7804265213 180 416 180 60 60 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 0 218.16559999999987 AuxInfo=1/0/N:15,14,11,12,9,10,13,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s2;s13;s9;s10;s11;s12;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.872370 0.000000 1.622798 2.835961 0.000000 1.623964 2.836686 2.817210 0.000000 7.028487 7.474668 7.314739 8.100505 0.000000 6.063625 6.570901 6.816688 6.770181 2.348631 0.000000 1.862315 2.793246 2.866687 2.859215 5.289511 4.201694 0.000000 4.647385 5.225047 5.430676 5.416543 2.986883 1.417848 2.785162 0.000000 2.819560 3.537257 3.166672 4.111619 4.252743 3.765031 1.403850 2.447926 0.000000 2.809434 3.557499 4.102952 3.128171 5.386453 3.725780 1.404779 2.458499 2.472464 0.000000 4.133356 4.727859 4.554042 5.251825 2.895945 2.493934 2.420023 1.423777 1.409427 2.853462 0.000000 4.116072 4.733725 5.238402 4.515262 4.388086 2.426202 2.405718 1.424192 2.831884 1.405691 2.467048 0.000000 7.067778 7.530675 7.603074 7.939606 1.261951 1.405173 5.228817 2.545523 4.474565 4.992418 3.068960 3.778552 0.000000 2.783044 1.478013 3.320725 3.349321 8.892125 8.048189 4.166402 6.695989 4.890037 4.917970 6.147583 6.161775 8.995537 0.000000 8.465099 8.897023 9.081997 9.217381 2.456011 2.454017 6.606635 3.834934 5.963516 6.174595 4.568905 4.838340 1.527438 10.370578 0.000000 2.937255 3.590297 2.728123 4.430977 4.705061 4.668637 2.175080 3.446961 1.094283 3.455979 2.181862 3.925868 5.169872 4.757403 6.693108 0.000000 2.922031 3.627302 4.407083 2.669662 6.429447 4.611649 2.177053 3.459222 3.456489 1.094025 3.947162 2.186864 5.944076 4.809896 7.020087 4.347236 0.000000 5.000061 5.520523 5.164867 6.227008 2.176150 2.739017 3.418346 2.179124 2.180626 3.944012 1.090661 3.451699 2.773569 6.888929 4.292754 2.528965 5.037767 0.000000 4.974734 5.529263 6.205210 5.105224 4.898595 2.640565 3.403045 2.189899 3.928669 2.165388 3.460747 1.096789 4.042565 6.910187 4.794443 5.022634 2.515449 4.357136 0.000000 6.532456 7.026270 7.445636 7.032887 3.221127 1.023273 4.703015 2.074398 4.522220 3.935088 3.376790 2.532023 2.067295 8.493789 2.507026 5.503250 4.641295 3.744834 2.295827 0.000000 3.001331 2.142856 2.953600 3.754108 9.108835 8.495278 4.524360 7.120304 5.044706 5.495289 6.380630 6.734151 9.345956 1.105235 10.783286 4.679750 5.502012 7.016125 7.575878 9.035392 0.000000 3.718248 2.043378 4.289666 4.314155 9.209218 8.407638 4.832215 7.125482 5.460678 5.498881 6.609017 6.633109 9.313432 1.102870 10.647154 5.341160 5.411672 7.299617 7.337154 8.838368 1.806529 0.000000 3.007791 2.142754 3.720535 2.994970 9.558486 8.502346 4.541959 7.142328 5.488962 5.088269 6.744160 6.414999 9.556462 1.105237 10.890332 5.473844 4.746900 7.578597 7.054399 8.851077 1.818236 1.807104 0.000000 8.728665 8.970443 9.488071 9.438105 3.168502 2.771367 6.877360 4.134399 6.352397 6.326651 5.003544 4.968854 2.186216 10.434837 1.105884 7.139137 7.097382 4.841184 4.786613 2.582185 10.937045 10.616996 10.942528 0.000000 9.212819 9.629280 9.693722 10.068512 2.567437 3.372694 7.375901 4.668328 6.577818 7.084398 5.168705 5.796935 2.147191 11.088992 1.098900 7.182634 7.983465 4.678177 5.843029 3.575997 11.433809 11.347771 11.674186 1.791002 0.000000 8.711163 9.317036 9.361074 9.308250 3.192183 2.747674 6.863537 4.117044 6.347748 6.302838 4.998756 4.939696 2.188847 10.793698 1.105789 7.137089 7.065133 4.845558 4.746213 2.536794 11.220806 11.148478 11.225794 1.790738 1.791900 0.000000 C9H11NO4S 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 0 218.16559999999987 AuxInfo=1/0/N:15,14,11,12,9,10,13,8,7,6,5,3,4,2,1/E:(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:26SOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s6;s7;s7;s8s9;s8s10;s5s6;s2;s13;s9;s10;s11;s12;s6;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4962649 0.2086936 0.2007522 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= 6786 NPrTT= 34277 LenC2= 5868 LenP2D= 18984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.17D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1101.52403335852 -1100.69478633805 0.829247020476 -1098.98648539720 1.708300940844 -1101.65370455132 -2.667219154119 -1101.57756351256 0.076141038761 -1102.13204305520 -0.554479542638 -1102.15909488924 -0.027051834044 -1102.16215830927 -0.003063420031 -1102.16476770875 -0.002609399474 -1102.16549590197 -0.000728193225 -1102.16554065257 -0.000044750594 -1102.16555472302 -0.000014070452 -1102.16556888990 -0.000014166880 -1102.16557188689 -0.000002996992 -1102.16563681922 -0.000064932327 -1102.16563671066 0.000000108562 -1102.16563700105 -0.000000290393 -1102.16563703963 -0.000000038584 -1102.16563708349 -0.000000043858 -1102.16563708802 -0.000000004524 -1102.16563708833 -0.000000000312 -1102.16563708833 0.000000000000 -1102.16563708834 -0.000000000011 -1102.16563709 23 1.097858953613e+03 -4.747061098975e+03 1.469256081753e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662840. 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= 16290 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= 8.89D-15 1.23D-09 XBig12= 4.60D+02 1.13D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.89D-15 1.23D-09 XBig12= 2.60D+02 4.37D+00. 78 vectors produced by pass 2 Test12= 8.89D-15 1.23D-09 XBig12= 7.32D-01 1.62D-01. 78 vectors produced by pass 3 Test12= 8.89D-15 1.23D-09 XBig12= 5.22D-04 3.32D-03. 62 vectors produced by pass 4 Test12= 8.89D-15 1.23D-09 XBig12= 1.10D-07 4.32D-05. 11 vectors produced by pass 5 Test12= 8.89D-15 1.23D-09 XBig12= 7.59D-12 3.25D-07. 3 vectors produced by pass 6 Test12= 8.89D-15 1.23D-09 XBig12= 1.55D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.036 -0.227 135.955 0.048 3.913 90.759 370.228 17.147 356.594 -17.215 18.038 194.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1066.400S 2017-07-30T23:10:58.000+02:00 -88.30901 -18.80000 -18.77824 -18.77799 -18.76455 -14.07061 -10.03457 -9.99042 -9.96867 -9.94852 -9.94606 -9.94480 -9.94440 -9.93159 -9.92502 -7.89991 -5.91959 -5.91829 -5.91716 -0.99320 -0.97894 -0.91353 -0.89257 -0.89151 -0.81425 -0.73763 -0.71536 -0.69586 -0.65567 -0.61223 -0.60134 -0.57377 -0.54470 -0.51923 -0.48821 -0.45824 -0.45419 -0.43762 -0.43108 -0.42521 -0.41196 -0.40714 -0.40137 -0.39221 -0.38665 -0.38078 -0.37087 -0.36822 -0.34609 -0.34186 -0.33643 -0.30260 -0.26357 -0.26319 -0.25768 -0.25721 -0.25159 -0.23388 -0.22943 -0.22871 -0.11570 -0.08939 -0.07041 -0.05187 -0.02186 0.00213 0.01400 0.02487 0.06336 0.07469 0.07582 0.08780 0.11061 0.11429 0.12286 0.13574 0.14578 0.14973 0.15947 0.16135 0.17160 0.17934 0.18779 0.19629 0.22816 0.23095 0.24339 0.24444 0.24843 0.25105 0.25852 0.27656 0.28303 0.28934 0.30338 0.30763 0.30829 0.32182 0.33302 0.33894 0.35148 0.36785 0.37228 0.37883 0.38583 0.40045 0.41080 0.41657 0.43193 0.47016 0.47099 0.48217 0.48738 0.53105 0.54443 0.56710 0.58265 0.59230 0.60238 0.61158 0.62194 0.63139 0.65570 0.67004 0.68625 0.71281 0.74085 0.74960 0.76901 0.77763 0.79446 0.80805 0.82868 0.83548 0.83990 0.85393 0.87012 0.90121 0.92303 0.93427 0.96033 0.96854 0.98087 1.01382 1.02597 1.03097 1.05576 1.06717 1.07615 1.08941 1.12696 1.17603 1.21275 1.27083 1.34187 1.36923 1.39758 1.43457 1.44564 1.62731 1.65659 5.03855 5.09352 5.13425 7.33501 22.25614 22.38488 22.49070 22.51385 22.54264 22.58963 22.59679 22.68137 22.74626 31.46553 41.40153 41.41601 41.47196 41.51682 191.57321 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 S O O O O N C C C C C C C C C H H H H H H H H H H H 0.982346 -0.395215 -0.510425 -0.514547 -0.244042 -0.445017 -0.076173 0.510219 -0.224593 -0.209210 -0.319824 -0.421597 0.223319 -0.483499 -0.796221 0.281997 0.284503 0.321724 0.233643 0.316196 0.243454 0.245340 0.241427 0.242273 0.274280 0.239642 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 S O O O O N C C C C C C C C C 0.982346 -0.395215 -0.510425 -0.514547 -0.244042 -0.128821 -0.076173 0.510219 0.057404 0.075293 0.001899 -0.187955 0.223319 0.246722 -0.040026 0.00000 -1.96111341e+00 1.44268577e+00 1.13829811e+00 2.38035606e+02 -2.26634527e-01 1.35955369e+02 4.75167227e-02 3.91338132e+00 9.07590444e+01 -65.3028 -12.7215 -5.5381 -0.0012 -0.0012 0.0003 3.8908 9.1106 40.2860 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 -65.2971 -9.2214 40.1023 43.7061 74.4552 88.1531 97.8961 118.5110 159.9539 169.6365 207.5572 222.1838 256.5578 319.3112 328.0038 354.8209 370.6941 385.1948 414.7335 473.1005 497.6653 537.6385 564.7849 583.1425 619.1007 648.8635 677.9045 728.6824 814.6749 828.8574 833.6745 867.9990 923.0417 928.5031 952.7423 962.6564 981.7327 990.7223 1002.1287 1033.4341 1058.5898 1106.8857 1108.7513 1122.1417 1184.3468 1217.0567 1265.3848 1296.7063 1371.4339 1378.9356 1405.0268 1409.1364 1439.6093 1447.2864 1467.6252 1473.6554 1477.3493 1505.5115 1595.9390 1601.8334 1643.6263 2974.5435 2989.6822 3074.5768 3081.2604 3103.5113 3128.4790 3140.1119 3164.2818 3169.2010 3201.7706 3521.0436 1.0466 3.3150 5.0135 5.0016 4.8489 4.3551 5.3816 1.1457 5.0989 6.8501 6.8127 4.6707 7.3761 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