Gaussian 09 GINC-KIMIK2027 CBGUSER 000241796 EM64L-G09RevD.01 19-Jan-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 194.12259999999992 0 1 AuxInfo=1/0/N:15,7,8,9,10,12,13,5,6,11,14,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:24OOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s1s4;s11;s12;s1s3s13;s2;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8691.inp" -scrdir="/scratch/" chk=000241796.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 000241796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 15 15 15 11 14 6 15 14 5 11 7 8 9 10 9 16 10 17 18 19 12 13 20 14 21 22 23 24 1.4228 1.4309 1.3745 1.449 1.1913 1.4232 1.2788 1.4082 1.4131 1.4017 1.4127 1.3949 1.0929 1.3871 1.0895 1.086 1.0888 1.5002 1.3379 1.08 1.4995 1.0792 1.0938 1.0936 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 5 4 4 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 4 11 11 13 12 12 14 1 1 3 2 2 2 22 22 23 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 11 7 8 8 9 10 10 9 16 16 10 17 17 7 18 18 8 19 19 4 12 12 13 20 20 14 21 21 3 13 13 22 23 24 23 24 24 108.177 117.9576 124.7963 116.2102 123.2723 120.3486 125.704 112.5461 121.7499 120.1212 119.5944 120.2844 119.9665 120.2096 119.8041 118.8188 121.4864 119.6931 118.9756 119.3249 121.6981 115.0927 107.016 137.8846 109.0436 121.3536 129.5951 108.8283 130.4654 120.7059 118.7497 106.9337 134.3165 110.363 110.3543 101.6493 112.0861 110.9388 110.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 15 15 6 6 6 11 11 5 5 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 5 5 16 16 5 5 17 17 1 1 4 4 11 11 20 20 12 12 21 21 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 11 11 14 14 6 6 15 15 15 5 5 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 4 12 3 13 9 10 22 23 24 7 8 1 12 9 16 9 16 10 17 10 17 7 18 7 18 8 19 8 19 6 18 6 18 6 19 6 19 13 20 13 20 14 21 14 21 1 3 1 3 179.5591 0.3312 179.7276 -0.3849 1.4523 -178.5236 61.6592 -62.7757 179.4167 140.826 -43.8913 178.8077 -2.2933 177.1139 -2.9488 1.6839 -178.3788 -176.26 2.1187 -1.1648 177.2139 179.8568 -0.6242 -0.1694 179.3496 -179.3442 1.086 0.6788 -178.891 -1.0086 179.4636 179.0546 -0.4732 -0.0047 179.5545 -178.39 1.1692 -0.1452 178.9425 -179.1025 -0.0148 -0.0936 179.6812 -179.0826 0.6922 0.2986 -179.8393 -179.5021 0.36 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5163 LenP2D= 17598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.43D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01035 0.01059 0.01123 0.01322 0.01788 0.01845 0.01932 0.01992 0.02014 0.02034 0.02048 0.02073 0.02099 0.02127 0.02132 0.02171 0.02204 0.03925 0.05060 0.09938 0.10619 0.15214 0.15792 0.15978 0.15998 0.16000 0.16014 0.16039 0.16089 0.16435 0.21772 0.22467 0.22803 0.23245 0.23800 0.24657 0.24960 0.25050 0.26511 0.28140 0.30305 0.31706 0.33733 0.33866 0.34388 0.34486 0.34643 0.34964 0.35287 0.35468 0.36108 0.36289 0.38905 0.39502 0.39841 0.40706 0.41326 0.43748 0.44082 0.45582 0.45927 0.48200 0.50940 0.56069 0.74462 0.93402 RFO step: Lambda=-2.32016942D-06. 1 2 3 0.00255968 0.00000357 0.00000000 0.00000232 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.70716 2.75052 2.63971 2.77325 2.34356 2.65779 2.45258 2.68846 2.70647 2.68305 2.68495 2.65848 2.06752 2.64817 2.07006 2.06649 2.06734 2.79378 2.58735 2.05876 2.80566 2.05836 2.09110 2.09130 2.07742 1.87842 2.05642 2.18544 2.04036 2.17410 2.06662 2.17684 2.01136 2.09474 2.11698 2.05845 2.10763 2.10407 2.09432 2.08261 2.08457 2.11525 2.08323 2.09781 2.06787 2.11740 2.05281 1.88107 2.34696 1.89966 2.15686 2.22535 1.90307 2.24732 2.13251 2.12476 1.86229 2.29611 1.94007 1.94050 1.83304 1.91682 1.91611 1.91569 3.09570 0.01690 3.12718 -0.02201 0.00706 -3.11019 1.06857 -1.07268 3.13967 2.62698 -0.58579 3.01922 -0.20621 3.13464 -0.02426 0.05968 -3.09922 -3.10106 -0.03102 -0.03164 3.03841 -3.12331 0.00080 -0.00714 3.11697 -3.13011 0.02735 0.03458 -3.09114 -0.04059 3.11816 3.11879 -0.00564 -0.01471 3.11055 -3.08523 0.04003 -0.00486 3.08523 -3.06845 0.02163 -0.00906 3.10711 -3.09656 0.01962 0.01941 -3.13083 -3.09877 0.03418 0.00000 0.00024 0.00018 0.00013 0.00005 0.00001 0.00004 -0.00004 0.00018 0.00026 0.00001 0.00001 0.00002 -0.00005 -0.00002 -0.00002 0.00006 0.00001 -0.00002 0.00002 -0.00004 0.00010 0.00009 0.00009 0.00000 -0.00006 0.00031 0.00058 -0.00029 0.00039 -0.00011 0.00022 -0.00007 -0.00015 0.00004 -0.00008 0.00003 0.00009 0.00005 -0.00014 0.00007 0.00001 -0.00008 0.00005 -0.00006 0.00001 -0.00011 0.00000 0.00011 0.00006 0.00006 -0.00012 -0.00001 -0.00002 0.00004 0.00012 0.00000 -0.00013 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00011 -0.00014 -0.00015 -0.00009 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00005 0.00002 0.00006 -0.00002 0.00002 -0.00007 -0.00008 -0.00006 0.00000 0.00002 0.00007 -0.00004 0.00005 -0.00006 0.00004 -0.00004 0.00030 -0.00006 0.00046 -0.00003 0.00011 -0.00004 0.00004 0.00013 -0.00021 -0.00013 0.00001 -0.00006 -0.00002 -0.00003 0.00005 -0.00030 0.00016 -0.00005 -0.00046 -0.00003 0.00007 0.00007 -0.00001 -0.00030 0.00002 0.00010 0.00006 0.00001 -0.00009 0.00020 -0.00010 -0.00010 0.00002 0.00004 -0.00006 0.00003 0.00006 -0.00013 0.00006 0.00013 -0.00019 0.00007 0.00006 -0.00014 -0.00006 0.00014 -0.00015 -0.00003 0.00017 -0.00020 -0.00012 0.00002 0.00009 0.00010 0.00027 -0.00041 0.00003 0.00003 -0.00005 -0.00013 0.00008 0.00006 -0.00011 0.00072 0.00100 -0.00100 0.00006 0.00012 -0.00010 0.00003 -0.00003 -0.00266 -0.00298 -0.00108 -0.00216 0.00007 0.00005 0.00037 0.00035 -0.00008 -0.00073 -0.00041 -0.00105 -0.00014 0.00012 -0.00020 0.00006 0.00012 0.00047 0.00017 0.00051 -0.00007 -0.00034 -0.00006 -0.00032 0.00014 -0.00021 0.00078 0.00042 -0.00013 -0.00116 0.00088 -0.00015 -0.00050 -0.00058 0.00056 0.00049 0.00094 -0.00133 0.00102 -0.00126 -0.00012 0.00063 -0.00014 0.00034 -0.00053 -0.00029 -0.00014 0.00006 0.00028 0.00036 0.00030 0.00016 0.00004 -0.00002 0.00004 0.00000 0.00009 0.00022 -0.00020 0.00016 0.00047 0.00027 0.00013 0.00013 0.00002 0.00009 0.00094 0.00123 -0.00085 0.00112 -0.00025 0.00044 -0.00011 -0.00032 0.00010 -0.00047 0.00036 0.00022 0.00016 -0.00039 0.00016 -0.00007 -0.00009 0.00009 -0.00035 0.00026 -0.00006 0.00002 0.00032 0.00011 0.00016 -0.00038 0.00007 -0.00026 0.00021 0.00012 -0.00026 0.00014 0.00000 0.00001 0.00008 0.00020 -0.00018 -0.00012 0.00058 -0.00321 0.00147 0.00165 -0.00032 -0.00078 0.00070 0.00044 0.00053 0.00125 0.00153 -0.00247 0.00256 0.00039 0.00007 0.00007 -0.00025 -0.00033 -0.00044 -0.00007 -0.00017 -0.00005 -0.00017 0.00043 0.00031 0.00002 0.00029 -0.00043 -0.00016 -0.00026 -0.00015 0.00008 0.00019 0.00025 -0.00004 0.00033 0.00004 0.00370 0.00161 -0.00098 -0.00307 -0.00265 -0.00170 -0.00047 0.00048 0.00066 0.00086 -0.00021 -0.00001 -0.00008 0.00059 0.00016 0.00028 -0.00006 -0.00032 -0.00002 0.00002 0.00032 0.00049 0.00010 0.00002 0.00005 -0.00008 0.00002 -0.00003 0.00014 -0.00008 -0.00003 0.00011 0.00000 0.00024 0.00019 0.00020 0.00001 -0.00021 0.00096 0.00133 -0.00079 0.00114 -0.00035 0.00064 -0.00021 -0.00042 0.00012 -0.00042 0.00030 0.00025 0.00022 -0.00052 0.00022 0.00006 -0.00028 0.00016 -0.00029 0.00012 -0.00012 0.00017 0.00017 0.00008 0.00034 -0.00058 -0.00005 -0.00024 0.00030 0.00023 0.00001 -0.00025 0.00003 0.00005 0.00003 0.00006 -0.00011 -0.00007 0.00047 -0.00249 0.00247 0.00065 -0.00026 -0.00066 0.00060 0.00047 0.00051 -0.00141 -0.00145 -0.00355 0.00039 0.00046 0.00012 0.00044 0.00010 -0.00041 -0.00116 -0.00048 -0.00123 -0.00020 -0.00005 0.00023 0.00038 0.00013 0.00076 -0.00027 0.00036 -0.00033 -0.00048 0.00003 -0.00012 0.00039 -0.00025 0.00111 0.00046 0.00357 0.00044 -0.00010 -0.00322 -0.00315 -0.00228 0.00009 0.00096 0.00160 -0.00047 0.00081 -0.00127 2.70708 2.75111 2.63987 2.77353 2.34350 2.65748 2.45256 2.68849 2.70679 2.68353 2.68505 2.65850 2.06757 2.64808 2.07008 2.06647 2.06748 2.79371 2.58732 2.05887 2.80566 2.05860 2.09129 2.09150 2.07742 1.87821 2.05738 2.18677 2.03956 2.17523 2.06627 2.17748 2.01115 2.09431 2.11710 2.05803 2.10792 2.10432 2.09454 2.08209 2.08479 2.11531 2.08296 2.09797 2.06758 2.11751 2.05269 1.88124 2.34714 1.89974 2.15719 2.22477 1.90302 2.24709 2.13281 2.12498 1.86230 2.29586 1.94010 1.94055 1.83307 1.91688 1.91600 1.91563 3.09617 0.01441 3.12966 -0.02137 0.00680 -3.11086 1.06917 -1.07221 3.14018 2.62557 -0.58724 3.01566 -0.20582 3.13510 -0.02414 0.06012 -3.09912 -3.10148 -0.03219 -0.03211 3.03718 -3.12351 0.00075 -0.00692 3.11734 -3.12998 0.02811 0.03432 -3.09078 -0.04092 3.11768 3.11882 -0.00577 -0.01432 3.11030 -3.08412 0.04049 -0.00129 3.08567 -3.06855 0.01841 -0.01222 3.10483 -3.09647 0.02058 0.02101 -3.13130 -3.09796 0.03291 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000583 0.000106 0.006903 0.002559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.649389e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 13 13 15 15 15 11 14 6 15 14 5 11 7 8 9 10 9 16 10 17 18 19 12 13 20 14 21 22 23 24 1.4326 1.4555 1.3969 1.4675 1.2402 1.4064 1.2979 1.4227 1.4322 1.4198 1.4208 1.4068 1.0941 1.4013 1.0954 1.0935 1.094 1.4784 1.3692 1.0894 1.4847 1.0892 1.1066 1.1067 1.0993 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-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 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 11 6 5 4 4 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 4 11 11 13 12 12 14 1 1 3 2 2 2 22 22 23 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 11 7 8 8 9 10 10 9 16 16 10 17 17 7 18 18 8 19 19 4 12 12 13 20 20 14 21 21 3 13 13 22 23 24 23 24 24 107.6253 117.8241 125.2167 116.9038 124.5665 118.4084 124.7236 115.2423 120.0195 121.2938 117.9406 120.7581 120.5544 119.9955 119.3246 119.4372 121.1948 119.3605 120.1954 118.4802 121.318 117.6176 107.7776 134.4711 108.8425 123.5788 127.5031 109.038 128.7621 122.1839 121.7396 106.7012 131.5574 111.1578 111.1827 105.0256 109.8256 109.785 109.7612 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 14 11 11 15 15 6 6 6 11 11 5 5 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 5 5 16 16 5 5 17 17 1 1 4 4 11 11 20 20 12 12 21 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 11 11 14 14 6 6 15 15 15 5 5 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 4 12 3 13 9 10 22 23 24 7 8 1 12 9 16 9 16 10 17 10 17 7 18 7 18 8 19 8 19 6 18 6 18 6 19 6 19 13 20 13 20 14 21 14 21 1 3 1 177.3705 0.9683 179.1744 -1.2612 0.4045 -178.201 61.2245 -61.4598 179.8901 150.515 -33.5632 172.9884 -11.8151 179.6015 -1.3901 3.4192 -177.5724 -177.6779 -1.7774 -1.8127 174.0878 -178.9525 0.0458 -0.4093 178.589 -179.3423 1.5671 1.9814 -177.1092 -2.3258 178.6573 178.6936 -0.3233 -0.8429 178.2214 -176.7707 2.2936 -0.2783 176.7705 -175.8094 1.2394 -0.5194 178.0245 -177.4199 1.124 1.1119 -179.3832 -177.5465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 0 194.12259999999992 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13247 0.85913 0.96577 0.88353 0.99225 1.22149 1.19378 0.14430 0.43033 0.38865 1.13229 0.85937 0.94461 0.89147 0.98974 1.29124 1.16825 0.16095 0.45960 0.35542 1.13247 0.85917 0.98231 0.81619 1.11544 1.08732 1.20210 0.20220 0.35408 0.37674 1.15963 0.83040 0.87836 0.73668 0.94069 0.92510 1.09346 -0.13849 0.28003 0.26014 1.17433 0.81410 0.76070 0.37667 0.84012 0.82751 0.93119 -0.07016 0.19703 -0.09534 1.17444 0.81401 0.78007 0.29157 0.78310 0.81208 0.95352 -0.04912 0.18176 -0.07353 1.17437 0.81400 0.75343 0.56275 0.91100 0.76570 0.94246 0.05364 0.21536 0.17368 1.17435 0.81405 0.75278 0.52348 0.93498 0.78649 0.91306 0.09488 0.24529 0.09460 1.17428 0.81413 0.74719 0.50848 0.93221 0.81223 0.91445 0.07586 0.27536 0.08463 1.17432 0.81407 0.75067 0.54161 0.91782 0.78853 0.93326 0.04585 0.23169 0.16098 1.17442 0.81416 0.77926 0.37716 0.82833 0.83726 0.86138 -0.09281 0.19438 0.17994 1.17441 0.81408 0.76741 0.49540 0.96142 0.80362 0.84969 0.03675 0.18634 0.14320 1.17439 0.81410 0.76161 0.53019 0.93654 0.81308 0.87154 0.01582 0.20290 0.18083 1.17456 0.81397 0.80395 0.25327 0.85537 0.79382 0.83528 0.06287 0.15063 0.14415 1.17432 0.81428 0.75170 0.68326 0.82366 0.96312 0.86600 0.14143 0.17662 0.14611 0.51221 0.22328 0.51778 0.22837 0.51785 0.22876 0.51280 0.22487 0.51316 0.20553 0.51106 0.21021 0.51633 0.25584 0.51665 0.25738 0.51344 0.23863 -6.0869 2.9446 2.3133 7.1466 -91.4044 -87.3109 -80.9317 4.2528 19.1608 -2.0990 -4.8554 -0.7619 5.6173 4.2528 19.1608 -2.0990 -237.3605 -31.1396 21.5888 10.8902 35.7016 10.9470 -0.7018 -3.5646 10.0232 6.7989 -5697.1843 -202.1924 -472.1616 86.4117 249.9853 70.1119 -25.0300 -64.8158 -29.0210 -924.3793 -962.9711 -118.2700 -19.6858 -14.5598 44.3657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,7,8,9,10,12,13,5,6,11,14,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:24OOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s1s4;s11;s12;s1s3s13;s2;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.875792 0.000000 2.357045 9.983052 0.000000 2.336762 5.642811 4.646020 0.000000 3.676445 4.237597 5.904001 1.406444 0.000000 6.497130 1.396874 8.641312 4.247977 2.844083 0.000000 4.718269 3.752602 7.016368 2.410993 1.422674 2.440955 0.000000 4.409090 3.678247 6.395970 2.512965 1.432205 2.446489 2.452339 0.000000 6.042587 2.495304 8.304741 3.717079 2.466229 1.419806 1.406805 2.836319 0.000000 5.797021 2.379645 7.782717 3.774814 2.460803 1.420815 2.822052 1.401350 2.460292 0.000000 1.432567 6.511557 3.509457 1.297852 2.401617 5.149415 3.592792 3.039236 4.818615 4.414980 0.000000 2.351857 6.714604 3.538765 2.560950 3.154163 5.465840 4.436930 3.235071 5.437689 4.509854 1.478406 0.000000 2.359000 8.077574 2.487002 3.597008 4.438285 6.833377 5.698816 4.563282 6.771365 5.847056 2.316851 1.369167 0.000000 1.455513 8.760435 1.240160 3.543882 4.730891 7.427728 5.891622 5.184011 7.139429 6.563169 2.330983 2.324887 1.484692 0.000000 8.819396 1.467540 11.013262 6.511414 5.150867 2.453286 4.299175 4.897843 2.893586 3.727519 7.508081 7.850868 9.219340 9.806924 0.000000 4.681051 4.664362 6.985330 2.587899 2.163253 3.440194 1.094086 3.435294 2.179547 3.915689 3.804789 4.855658 5.991735 5.957608 4.974139 0.000000 4.154718 4.539450 5.883247 2.785884 2.195414 3.434767 3.447557 1.095429 3.930096 2.160412 2.875115 2.764841 3.971585 4.700679 5.853715 4.341233 0.000000 6.875365 2.790009 9.161745 4.574840 3.449026 2.195458 2.164138 3.929767 1.093541 3.458802 5.729621 6.417659 7.728668 8.027728 2.593788 2.502541 5.023322 0.000000 6.526765 2.556250 8.352738 4.684943 3.460972 2.167470 3.915057 2.180440 3.440148 1.093987 5.156950 5.025515 6.294871 7.145158 4.020614 5.008520 2.506853 4.350455 0.000000 3.391063 6.043769 4.575212 2.990294 3.091939 4.904417 4.325198 2.812487 5.088106 3.887827 2.270292 1.089448 2.208562 3.387360 7.236265 4.929507 2.358960 6.091742 4.287525 0.000000 3.395210 8.747680 2.887727 4.643504 5.373540 7.576981 6.637687 5.332273 7.627507 6.524762 3.383526 2.220020 1.089239 2.261305 9.935300 6.980163 4.653856 8.596122 6.846342 2.714480 0.000000 8.830547 2.133172 11.104000 6.495645 5.203299 2.776472 4.220675 5.124148 2.881549 4.087571 7.603931 8.136752 9.496592 9.932797 1.106562 4.762788 6.108504 2.393697 4.498797 7.645653 10.295073 0.000000 8.785664 2.133563 10.955960 6.507721 5.205392 2.778555 4.230683 5.136975 2.879910 4.106927 7.487931 7.814771 9.165954 9.756717 1.106669 4.778317 6.144486 2.385703 4.537217 7.198909 9.868413 1.811039 0.000000 9.797096 2.049068 11.951562 7.510025 6.126180 3.325437 5.363311 5.712803 3.964229 4.428047 8.457500 8.702599 10.068181 10.733205 1.099321 6.069153 6.587827 3.687765 4.479099 8.015376 10.728830 1.804581 1.804406 0.000000 2.6697482 0.2205238 0.2080437 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= 161 162 162 162 162 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30723 LenC2= 5151 LenP2D= 17524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.61D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 161 161 161 161 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.804884122906 -703.879792768792 -0.074908645887 -703.950350144368 -0.070557375576 -703.516589022735 0.433761121633 -704.015448302064 -0.498859279329 -704.039773363178 -0.024325061113 -704.052590258826 -0.012816895648 -704.053127761579 -0.000537502754 -704.053154190146 -0.000026428567 -704.053159446377 -0.000005256231 -704.053160866910 -0.000001420533 -704.053129428114 0.000031438796 -704.053129611709 -0.000000183595 -704.053129541013 0.000000070696 -704.053129632265 -0.000000091252 -704.053129636579 -0.000000004314 -704.053129636733 -0.000000000154 -704.053129636782 -0.000000000050 -704.053129636782 0.000000000000 -704.053129637 19 7.015092665397e+02 -3.405750495222e+03 1.119275617864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39478715e+00 1.15851433e+00 9.10140730e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006700178 -0.001997277 -0.002674160 -0.007711500 -0.000069407 0.006595368 0.080635878 -0.008025596 -0.009767703 -0.024633157 0.005536263 -0.004473941 0.020269985 -0.005397959 -0.008793281 0.000781006 -0.000702842 0.013726897 0.001790213 -0.002110682 -0.006326833 0.005618823 0.000844851 0.006146198 -0.003974719 0.002422228 -0.004966598 0.001004697 -0.000372319 -0.000139261 0.016065089 0.000808068 0.008342484 -0.032227590 -0.008289328 -0.013009519 0.028860387 -0.003589274 -0.004072011 -0.062017403 0.010279930 0.014597835 -0.006406536 -0.000633478 0.012357122 0.002121559 -0.000927228 0.000410923 0.002812506 -0.002199688 0.002408505 -0.003495206 0.001314884 -0.003568408 -0.002400053 -0.000268589 0.002125792 -0.003307882 0.004474052 0.005203409 0.002233758 0.004577457 0.005877203 -0.002793043 -0.003695874 -0.007483152 -0.001184987 0.006293252 -0.006398738 -0.005341647 0.001728558 -0.006118132 0.080635878 0.014712480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -704.064309817687 -704.064649737302 -0.000339919615 -704.064625356272 0.000024381030 -704.064654738858 -0.000029382586 -704.064655120273 -0.000000381415 -704.064625423781 0.000029696491 -704.064625148271 0.000000275511 -704.064625541287 -0.000000393016 -704.064625672866 -0.000000131579 -704.064625696342 -0.000000023476 -704.064625697565 -0.000000001223 -704.064625697601 -0.000000000036 -704.064625697621 -0.000000000020 -704.064625697604 0.000000000017 -704.064625698 14 7.008214339293e+02 -3.388570920568e+03 1.111056359522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819390 -18.814614 -18.778094 -14.027280 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0.500418 0.550061 0.571132 0.584860 0.601649 0.604220 0.618197 0.648128 0.659317 0.675371 0.710606 0.719735 0.732540 0.755243 0.762485 0.769078 0.787473 0.808038 0.821502 0.845774 0.884676 0.901051 0.911563 0.931596 0.940760 0.969701 0.977326 0.994282 1.026122 1.031507 1.049466 1.072896 1.130692 1.159272 1.166406 1.192113 1.265973 1.314733 1.333996 1.440737 1.466195 1.642392 1.704061 1.769150 22.245860 22.340672 22.427608 22.484055 22.495711 22.513502 22.550926 22.600293 22.663505 22.684359 22.752298 31.537727 41.497167 41.523873 41.537207 29.115238 29.116351 29.116836 22.044657 15.956952 15.956679 15.957090 15.958216 15.956216 15.954411 15.954411 15.954734 15.954658 15.954422 15.954442 2.422065 2.545265 2.706753 2.043712 1.619956 1.762765 1.716980 1.684548 1.722605 1.854983 1.548911 1.603323 1.760832 1.505608 1.358140 1.786569 1.408615 1.506838 1.179069 1.359002 1.298077 1.495893 1.237333 1.399515 2.191046 1.658358 1.264785 1.432451 1.764118 2.060769 1.630770 2.066233 1.613179 1.948821 1.340299 1.975087 2.223668 1.808460 1.779912 1.387819 1.793176 2.185373 1.879180 1.927553 2.477910 1.269504 1.315597 1.788065 1.779065 1.747066 1.623733 1.482890 1.584965 1.400882 1.477178 1.197867 1.598685 1.659532 1.814649 1.030941 1.738781 1.684463 1.213745 1.355738 1.541173 1.503255 1.494526 1.856607 1.816403 1.639836 1.350833 1.597854 1.796084 1.546808 1.510570 2.100801 1.910452 1.577123 1.779576 1.606662 1.971387 1.663611 1.913543 1.587831 1.833005 1.969440 1.468694 1.692662 2.246043 1.974356 1.917992 2.254627 1.911353 2.474842 2.798421 1.925231 2.475096 2.271200 3.161099 2.812114 2.401198 2.708824 2.148077 1.955271 2.350992 2.317444 2.641736 2.558497 2.536995 2.622345 2.787537 2.482743 2.643820 2.930084 2.717090 2.730441 2.881161 2.795486 2.770188 2.912987 2.866376 2.865027 2.959880 2.591135 2.713450 2.766944 2.707136 2.834779 2.729322 2.897744 2.711969 2.707701 2.825409 3.789011 3.284423 5.116871 5.401299 5.375493 57.410332 57.407661 57.408542 57.386593 57.390762 57.409786 57.407217 57.390984 57.391039 57.397922 57.382021 80.066854 105.847395 105.841745 105.841443 7.008214339293D+02 PT970.200S 2018-01-19T03:42:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C H H H H H H H H H -0.211700 -0.252935 -0.128034 0.034013 0.243844 0.332092 -0.366394 -0.333941 -0.338827 -0.358806 0.046513 -0.232319 -0.301002 0.112135 -0.540487 0.264516 0.253858 0.253393 0.262333 0.281308 0.278724 0.227827 0.225966 0.247923 0.00000 -10.01982 -9.98751 -9.96750 -9.96198 -9.95754 -9.95164 -9.93144 -9.92850 -9.92738 -9.92621 -1.02466 -0.99037 -0.96412 -0.87896 -0.79152 -0.76673 -0.71036 -0.70028 -0.66351 -0.62495 -0.57883 -0.57567 -0.54319 -0.52855 -0.50429 -0.48855 -0.45107 -0.44298 -0.43108 -0.42656 -0.42105 -0.41064 -0.39831 -0.39082 -0.38290 -0.37761 -0.36827 -0.34861 -0.33982 -0.33297 -0.31115 -0.29949 -0.28387 -0.26134 -0.25115 -0.24863 -0.23793 -0.19851 -0.13815 -0.05964 -0.04934 -0.00920 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81939 -18.81461 -18.77809 -14.02728 -10.04065 -10.01982 -9.98751 -9.96750 -9.96198 -9.95754 -9.95164 -9.93144 -9.92850 -9.92738 -9.92621 -1.02466 -0.99037 -0.96412 -0.87896 -0.79152 -0.76673 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13251 0.85912 0.96661 0.89279 0.97955 1.22352 1.18630 0.15739 0.43485 0.38599 1.13233 0.85935 0.94646 0.90087 0.97659 1.29023 1.16117 0.16956 0.46388 0.35678 1.13257 0.85909 0.98545 0.84391 1.06486 1.07953 1.21862 0.21148 0.36849 0.40340 1.15961 0.83043 0.87632 0.73195 0.93570 0.90685 1.11760 -0.14547 0.28483 0.26513 1.17435 0.81413 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0.51240 0.23697 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C H H H H H H H H H -0.218615 -0.257230 -0.167401 0.037054 0.211926 0.326625 -0.357074 -0.313263 -0.324520 -0.350848 0.064148 -0.240264 -0.298090 0.139280 -0.537280 0.263691 0.254644 0.249144 0.257243 0.281003 0.275570 0.227609 0.226017 0.250631 0.00000 -2.74010678e+00 1.09277159e+00 8.29813392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9647 2.7775 2.1092 7.7891 -93.5727 -87.6104 -81.4695 4.2150 18.8964 -1.7812 -6.0218 -0.0595 6.0814 4.2150 18.8964 -1.7812 -280.4944 -33.0378 21.6304 9.3298 37.2560 1.4060 -2.0864 -4.1419 9.6241 7.5292 -5882.1536 -192.6471 -483.1400 100.0061 228.5720 84.9390 -25.1347 -69.8484 -27.8327 -951.0629 -988.0676 -118.5675 -21.0200 -18.0426 50.0733 0 -704.0646257 6.53E-9 1.018E-4 -4.4770938,-0.04427,4.5213639,3.1337239,14.0489965,-1.3242582 C01 [X(C11H9N1O3)] -2.7401068 1.0927716 0.8298134 @ 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AuxInfo=1/0/N:15,7,8,9,10,12,13,5,6,11,14,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:24OOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s1s4;s11;s12;s1s3s13;s2;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000241796 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:15,7,8,9,10,12,13,5,6,11,14,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:24OOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s1s4;s11;s12;s1s3s13;s2;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1091.inp" -scrdir="/scratch/" chk=000241796-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 000241796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000406 0.000120 0.039895 0.012162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.951321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 872.6284980021 168 396 168 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:15,7,8,9,10,12,13,5,6,11,14,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:24OOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s1s4;s11;s12;s1s3s13;s2;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.875792 0.000000 2.357045 9.983052 0.000000 2.336763 5.642811 4.646020 0.000000 3.676445 4.237598 5.904001 1.406444 0.000000 6.497130 1.396873 8.641312 4.247978 2.844083 0.000000 4.718269 3.752603 7.016369 2.410993 1.422674 2.440956 0.000000 4.409090 3.678247 6.395970 2.512965 1.432205 2.446489 2.452339 0.000000 6.042587 2.495305 8.304741 3.717078 2.466229 1.419807 1.406804 2.836318 0.000000 5.797021 2.379645 7.782717 3.774814 2.460803 1.420815 2.822052 1.401350 2.460292 0.000000 1.432568 6.511558 3.509456 1.297852 2.401617 5.149416 3.592792 3.039236 4.818615 4.414980 0.000000 2.351857 6.714604 3.538765 2.560950 3.154162 5.465840 4.436930 3.235071 5.437688 4.509854 1.478406 0.000000 2.359000 8.077574 2.487002 3.597008 4.438285 6.833377 5.698816 4.563282 6.771365 5.847056 2.316851 1.369167 0.000000 1.455513 8.760435 1.240160 3.543882 4.730891 7.427729 5.891623 5.184011 7.139429 6.563169 2.330983 2.324887 1.484692 0.000000 8.819396 1.467540 11.013262 6.511413 5.150867 2.453286 4.299175 4.897843 2.893586 3.727519 7.508081 7.850868 9.219340 9.806924 0.000000 4.681051 4.664362 6.985330 2.587898 2.163253 3.440194 1.094085 3.435294 2.179546 3.915689 3.804789 4.855658 5.991735 5.957608 4.974138 0.000000 4.154717 4.539450 5.883247 2.785884 2.195414 3.434768 3.447557 1.095430 3.930096 2.160412 2.875114 2.764840 3.971585 4.700678 5.853715 4.341232 0.000000 6.875365 2.790009 9.161745 4.574839 3.449026 2.195458 2.164138 3.929767 1.093542 3.458802 5.729621 6.417659 7.728668 8.027729 2.593788 2.502541 5.023322 0.000000 6.526765 2.556250 8.352738 4.684943 3.460972 2.167469 3.915057 2.180439 3.440147 1.093987 5.156950 5.025515 6.294870 7.145158 4.020614 5.008519 2.506853 4.350455 0.000000 3.391063 6.043769 4.575212 2.990295 3.091939 4.904417 4.325198 2.812487 5.088106 3.887827 2.270293 1.089449 2.208562 3.387361 7.236265 4.929507 2.358960 6.091742 4.287524 0.000000 3.395210 8.747681 2.887727 4.643505 5.373540 7.576982 6.637688 5.332273 7.627507 6.524762 3.383526 2.220021 1.089239 2.261305 9.935301 6.980164 4.653856 8.596123 6.846343 2.714481 0.000000 8.830548 2.133172 11.104000 6.495645 5.203299 2.776472 4.220675 5.124148 2.881550 4.087571 7.603931 8.136752 9.496593 9.932797 1.106561 4.762788 6.108505 2.393698 4.498796 7.645654 10.295073 0.000000 8.785664 2.133563 10.955960 6.507721 5.205392 2.778555 4.230683 5.136975 2.879910 4.106927 7.487931 7.814771 9.165954 9.756717 1.106669 4.778317 6.144487 2.385702 4.537217 7.198909 9.868413 1.811039 0.000000 9.797096 2.049067 11.951561 7.510024 6.126180 3.325437 5.363311 5.712803 3.964229 4.428046 8.457499 8.702599 10.068181 10.733205 1.099321 6.069152 6.587827 3.687764 4.479098 8.015375 10.728831 1.804581 1.804405 0.000000 C11H9NO3 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 0 194.12259999999992 AuxInfo=1/0/N:15,7,8,9,10,12,13,5,6,11,14,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.1/rA:24OOO1N2C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s1s4;s11;s12;s1s3s13;s2;s7;s8;s9;s10;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.6697480 0.2205238 0.2080437 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= 5886 NPrTT= 30723 LenC2= 5151 LenP2D= 17524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.61D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -703.823964470873 -703.887811427744 -0.063846956871 -703.926112537171 -0.038301109427 -703.531398221366 0.394714315805 -704.034138507082 -0.502740285716 -704.051154257257 -0.017015750175 -704.063624636749 -0.012470379492 -704.064522589661 -0.000897952912 -704.064560998536 -0.000038408875 -704.064572230473 -0.000011231937 -704.064630780494 -0.000058550021 -704.064630830773 -0.000000050278 -704.064631014123 -0.000000183350 -704.064631063987 -0.000000049864 -704.064631086270 -0.000000022284 -704.064631088039 -0.000000001768 -704.064631088354 -0.000000000316 -704.064631088392 -0.000000000038 -704.064631088371 0.000000000020 -704.064631088 19 7.008214249406e+02 -3.388570892843e+03 1.111056338812e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190920. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.13D-15 1.33D-09 XBig12= 2.70D+03 4.62D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 7.02D+02 6.16D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 3.54D+00 2.05D-01. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 2.54D-03 5.22D-03. 58 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 5.78D-07 9.58D-05. 10 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 6.75D-11 1.20D-06. 2 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 7.39D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.20D-14 Solved reduced A of dimension 358 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.468 -13.022 114.071 -2.664 -2.071 65.749 927.916 -43.535 243.512 -17.797 -6.230 104.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT983.600S 2018-01-19T03:46:56.000+01:00 -18.81938 -18.81461 -18.77810 -14.02728 -10.04065 -10.01982 -9.98751 -9.96750 -9.96198 -9.95755 -9.95165 -9.93144 -9.92850 -9.92738 -9.92621 -1.02466 -0.99037 -0.96413 -0.87896 -0.79152 -0.76673 -0.71035 -0.70028 -0.66351 -0.62496 -0.57883 -0.57567 -0.54319 -0.52855 -0.50429 -0.48855 -0.45107 -0.44298 -0.43108 -0.42656 -0.42105 -0.41064 -0.39830 -0.39082 -0.38290 -0.37761 -0.36827 -0.34861 -0.33982 -0.33297 -0.31115 -0.29949 -0.28387 -0.26134 -0.25114 -0.24863 -0.23793 -0.19852 -0.13815 -0.05964 -0.04934 -0.00920 0.01544 0.02624 0.06029 0.07573 0.07979 0.08610 0.10520 0.11627 0.11884 0.12980 0.13833 0.13878 0.14548 0.15336 0.15719 0.17109 0.18368 0.19033 0.20702 0.21379 0.21573 0.24232 0.25347 0.26994 0.27318 0.28039 0.28418 0.29037 0.29716 0.31298 0.31878 0.32118 0.32322 0.33063 0.33777 0.35386 0.36011 0.36512 0.36981 0.37794 0.37845 0.38578 0.40208 0.41451 0.41609 0.41712 0.42638 0.43986 0.45151 0.46366 0.48749 0.49775 0.50043 0.55006 0.57111 0.58486 0.60165 0.60423 0.61822 0.64816 0.65931 0.67537 0.71062 0.71974 0.73256 0.75526 0.76248 0.76908 0.78748 0.80803 0.82151 0.84579 0.88467 0.90103 0.91158 0.93159 0.94076 0.96969 0.97729 0.99429 1.02611 1.03151 1.04949 1.07289 1.13068 1.15926 1.16640 1.19211 1.26597 1.31472 1.33400 1.44074 1.46619 1.64240 1.70405 1.76919 22.24586 22.34067 22.42760 22.48405 22.49571 22.51350 22.55092 22.60029 22.66350 22.68436 22.75230 31.53772 41.49717 41.52387 41.53721 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C H H H H H H H H H -0.218609 -0.257264 -0.167409 0.037025 0.212022 0.326632 -0.357017 -0.313328 -0.324559 -0.350817 0.064076 -0.240300 -0.298096 0.139300 -0.537209 0.263688 0.254664 0.249152 0.257262 0.281013 0.275583 0.227585 0.225992 0.250614 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 O O O N C C C C C C C C C C C -0.218609 -0.257264 -0.167409 0.037025 0.212022 0.326632 -0.093329 -0.058665 -0.075406 -0.093555 0.064076 0.040713 -0.022513 0.139300 0.166983 0.00000 2.74828957e+00 1.08321576e+00 8.14889253e-01 3.59467543e+02 -1.30223838e+01 1.14070999e+02 -2.66436406e+00 -2.07117970e+00 6.57494743e+01 -5.8914 -3.1079 -0.0008 -0.0008 -0.0007 9.0207 37.7758 51.7515 87.7428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7255 51.7400 87.7364 99.7512 155.0429 187.5155 217.0555 236.6521 266.1116 290.4309 340.9518 403.5443 417.6061 426.7162 490.0033 529.9866 551.5525 596.2300 615.8663 657.4980 680.3071 703.7177 726.4339 729.3737 786.1621 808.2137 817.2743 831.6363 840.8264 880.6650 937.0778 949.3422 959.1153 982.3683 994.8129 1038.7653 1061.7962 1111.3651 1112.1079 1157.3591 1166.6095 1185.0723 1225.6160 1246.2964 1297.2999 1312.0176 1355.9523 1433.8937 1437.4435 1469.2687 1470.6448 1488.1022 1550.6608 1557.2556 1595.1185 1636.3886 1700.7709 2968.5109 3060.1024 3133.1504 3142.0974 3156.4909 3170.2458 3177.1391 3209.4178 3235.5738 4.8419 6.5267 4.7305 4.1418 6.0365 3.5315 2.1666 2.2182 4.3313 4.3660 5.0880 6.1832 4.0478 4.5308 4.8359 2.5410 5.8255 3.6918 6.7944 6.8834 7.1861 5.9979 4.2797 6.2910 6.2678 1.3862 1.4639 2.2275 3.7858 7.1369 1.3389 1.3411 1.3400 8.2756 2.5675 2.5581 1.4933 1.3309 1.2595 1.3250 1.3675 2.7432 2.7895 4.2229 1.3195 1.9147 5.0708 3.2825 1.2792 1.0495 1.0975 2.3597 6.3594 6.7630 7.8201 8.7368 12.1395 1.0327 1.1043 1.1000 1.0886 1.0878 1.0959 1.0970 1.0897 1.1082 0.0041 0.0103 0.0215 0.0243 0.0855 0.0732 0.0601 0.0732 0.1807 0.2170 0.3485 0.5933 0.4159 0.4861 0.6841 0.4205 1.0441 0.7732 1.5184 1.7533 1.9595 1.7500 1.3306 1.9718 2.2824 0.5335 0.5761 0.9077 1.5770 3.2612 0.6927 0.7121 0.7263 4.7054 1.4971 1.6263 0.9919 0.9685 0.9178 1.0457 1.0965 2.2699 2.4688 3.8646 1.3084 1.9419 5.4931 3.9763 1.5573 1.3348 1.3985 3.0787 9.0095 9.6629 11.7233 13.7840 20.6891 5.3614 6.0929 6.3621 6.3324 6.3856 6.4897 6.5241 6.6131 6.8356 1.5761 3.1673 7.0677 6.9629 1.9462 3.7915 1.6326 0.8161 2.9349 3.7558 2.6508 6.0834 15.5125 1.0989 5.3377 20.6790 42.2847 4.8344 3.1371 2.4676 9.3438 0.5323 26.1162 36.3530 46.2177 31.9977 54.5220 46.3295 96.6452 11.0266 0.5294 0.3857 1.3773 65.3857 8.8695 43.5060 38.1164 16.0980 0.1438 9.0314 247.4041 79.2200 98.3339 231.4959 2.4539 15.0534 24.0970 1.7970 22.9297 15.1828 77.8922 46.5497 130.3934 56.5282 124.1131 138.0785 652.9501 93.2404 42.7279 23.5248 4.5850 7.0565 5.7574 9.6028 0.6253 0.2810 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.02 -0.03 0.04 0.06 -0.05 -0.06 -0.02 -0.11 -0.14 0.01 0.08 0.14 0.01 0.07 0.14 0.04 -0.01 0.02 0.01 0.03 0.04 0.02 0.08 0.20 0.03 -0.01 -0.02 0.04 0.05 0.14 -0.02 0.05 0.07 -0.11 0.07 -0.03 -0.13 0.01 -0.12 -0.04 -0.05 -0.08 0.07 -0.13 -0.26 0.00 0.03 0.01 0.02 0.13 0.28 0.03 -0.05 -0.10 0.04 0.06 0.18 -0.17 0.13 -0.03 -0.19 0.02 -0.21 -0.05 -0.07 -0.33 0.18 -0.20 -0.27 0.09 -0.16 -0.32 0.00 -0.03 0.07 0.06 -0.07 0.10 -0.03 -0.22 0.30 0.00 0.13 -0.08 0.01 0.09 -0.11 0.04 -0.02 0.01 -0.03 0.04 -0.14 0.08 0.09 -0.05 -0.02 -0.03 -0.08 0.09 0.04 0.01 -0.01 0.10 -0.09 -0.08 0.14 -0.22 -0.09 0.03 -0.12 -0.03 -0.09 0.10 0.00 -0.12 0.17 -0.08 0.04 -0.20 0.12 0.15 -0.03 -0.06 -0.07 -0.09 0.14 0.04 0.07 -0.11 0.25 -0.37 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