Gaussian 09 GINC-KIMIK2072 CBGUSER 000097128 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1805999999999 0 1 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,6,14,10,13,4,7,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s4;s5;s1s7;s8;s9s11;;s2s13;s13;s13;s3s15;s3s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29658.inp" -scrdir="/scratch/" chk=000097128.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 000097128 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 13 13 13 14 15 15 16 16 17 18 5 10 7 14 17 18 5 6 8 9 7 19 10 11 20 12 21 22 12 23 24 14 15 16 25 17 26 18 27 28 29 1.3464 1.3528 1.3958 1.2992 1.3519 1.352 1.4106 1.4015 1.4052 1.3922 1.3874 1.0884 1.3802 1.3919 1.0878 1.3971 1.0885 1.0858 1.3894 1.0857 1.0861 1.4727 1.3811 1.3811 1.1068 1.3856 1.0843 1.3856 1.0839 1.085 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 7 17 5 5 6 1 1 4 4 4 7 2 2 6 4 4 11 5 5 12 1 1 7 8 8 12 9 9 11 14 14 15 2 2 13 13 13 17 13 13 18 3 3 15 3 3 16 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 14 18 6 8 8 4 9 9 7 19 19 6 10 10 11 20 20 12 21 21 7 22 22 12 23 23 11 24 24 15 16 16 13 25 25 17 26 26 18 27 27 15 28 28 16 29 29 118.2183 116.3156 116.3663 118.078 120.3411 121.5809 121.8555 120.0918 118.0527 120.201 120.2003 119.5986 121.2446 121.2168 117.5386 120.3927 120.6187 118.9886 121.6252 119.798 118.5768 124.1087 114.6014 121.2899 119.5816 120.1865 120.2319 120.0067 119.9124 120.0809 119.4569 119.4557 121.0873 122.4959 120.9947 116.5094 117.2346 122.3195 120.4459 117.2289 123.09 119.681 124.038 115.1727 120.7893 124.0448 115.1542 120.801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 5 5 14 14 7 7 18 18 17 17 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 4 4 19 19 2 2 6 6 4 4 20 20 5 5 21 21 8 8 23 23 15 15 16 16 14 14 16 16 14 14 15 15 13 13 26 26 13 13 27 27 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 5 5 10 10 7 7 14 14 17 17 18 18 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 9 7 22 6 10 13 25 15 28 16 29 1 9 1 9 7 19 7 19 11 20 11 20 12 21 12 21 2 10 2 10 1 22 1 22 12 23 12 23 11 24 11 24 9 24 9 24 2 25 2 25 17 26 17 26 18 27 18 27 3 28 3 28 3 29 3 29 0.0032 179.9999 -0.0099 -179.9409 89.9964 -90.0496 179.9537 -0.0345 -0.0124 179.9978 0.0115 -179.9884 0.0015 -179.9953 179.9973 0.0005 0.0001 179.9476 -179.9957 -0.0482 0.0028 179.999 179.9985 -0.0053 179.9989 -0.0012 -0.0042 179.9957 179.9495 -0.0061 0.0017 -179.9539 -179.9442 -0.0176 0.0114 179.9379 -0.0024 179.9998 -179.9987 0.0035 0.0047 -179.9986 -179.9952 0.0015 -0.0013 -179.998 179.9965 -0.0002 179.9336 -0.0777 -0.0894 179.8993 179.9822 -0.0167 0.0055 -179.9933 -179.983 0.014 -0.0063 179.9907 0.0043 179.9935 -179.9969 -0.0077 -0.0025 179.9974 -179.9996 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7263 LenP2D= 24092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.65D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00831 0.01123 0.01948 0.02038 0.02058 0.02107 0.02125 0.02150 0.02156 0.02167 0.02181 0.02195 0.02213 0.02242 0.02291 0.02292 0.02300 0.02304 0.02310 0.02315 0.02334 0.02358 0.02385 0.02721 0.03135 0.04416 0.11376 0.14593 0.15992 0.15995 0.15999 0.16000 0.16001 0.16001 0.16024 0.16051 0.16344 0.18140 0.21981 0.22016 0.22449 0.22669 0.22763 0.23336 0.23467 0.23717 0.24242 0.24763 0.24981 0.25089 0.32987 0.34770 0.34988 0.35028 0.35112 0.35300 0.35305 0.35343 0.35396 0.35436 0.35514 0.35604 0.35856 0.41342 0.42364 0.43322 0.43821 0.44934 0.45432 0.45790 0.46209 0.46823 0.47111 0.47936 0.48312 0.48755 0.51878 0.53418 0.53631 0.54029 0.72411 RFO step: Lambda=-1.97979539D-06. 1 2 3 0.00307266 0.00000750 0.00000000 0.00000465 0.00000397 0.00000397 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.63479 2.53067 2.66995 2.47418 2.58222 2.59158 2.74244 2.70140 2.70900 2.69976 2.65749 2.07307 2.73211 2.63970 2.07286 2.64253 2.06793 2.07132 2.70562 2.07018 2.07008 2.78507 2.68390 2.68750 2.09982 2.66933 2.07205 2.66201 2.06705 2.07059 2.07029 2.05868 2.12677 2.04020 2.05886 2.07618 2.14815 2.13142 2.06686 2.08478 2.08804 2.08921 2.10516 2.17503 2.04549 2.06091 2.10168 2.07899 2.10251 2.09974 2.05312 2.13033 2.16794 2.05158 2.06363 2.10233 2.09539 2.08547 2.10164 2.09540 2.08614 2.09761 2.12850 2.05706 2.12464 2.13247 2.02572 2.07910 2.10715 2.09694 2.07500 2.08423 2.12395 2.15523 2.01993 2.10802 2.15977 2.01558 2.10784 0.00523 3.12968 0.02250 -3.12778 0.69836 -2.50835 -3.07716 0.09446 0.00020 3.14081 0.00105 -3.14125 -0.01823 3.14068 3.12218 -0.00210 0.00399 3.10336 -3.13636 -0.03699 0.00691 -3.13835 -3.13593 0.00200 -3.12847 0.01320 -0.00355 3.13813 3.09690 0.02095 -0.00208 -3.07802 -3.11698 0.03336 -0.03612 3.11421 -0.00610 3.13809 3.13921 0.00021 0.00450 -3.13946 -3.13718 0.00205 0.00034 -3.13890 3.13935 0.00011 -3.12448 -0.01117 0.02018 3.13349 -3.13758 0.00444 0.00107 -3.14010 3.13866 -0.00327 0.00007 3.14133 -0.00126 3.14137 3.13991 -0.00065 -0.00118 3.14114 3.14075 -0.00011 0.00013 0.00016 0.00005 0.00021 0.00005 0.00011 -0.00026 0.00017 0.00001 0.00003 0.00010 0.00000 0.00006 0.00016 -0.00002 0.00010 0.00001 0.00000 0.00009 -0.00003 -0.00004 0.00022 -0.00003 0.00003 0.00000 0.00007 -0.00009 0.00006 -0.00008 0.00002 0.00002 0.00007 0.00004 0.00008 0.00009 0.00007 -0.00016 -0.00008 0.00001 0.00007 0.00005 -0.00004 -0.00001 0.00013 -0.00001 -0.00012 -0.00006 0.00009 -0.00003 -0.00002 0.00005 -0.00003 -0.00001 -0.00007 0.00008 0.00001 -0.00002 0.00001 -0.00007 0.00004 0.00003 0.00001 -0.00014 0.00013 0.00015 -0.00016 0.00001 -0.00005 0.00007 -0.00002 -0.00005 0.00013 -0.00008 -0.00005 0.00001 0.00004 -0.00006 0.00000 0.00006 -0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00027 -0.00007 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00002 -0.00003 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00015 -0.00017 0.00014 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00012 0.00033 -0.00023 -0.00010 0.00003 -0.00001 0.00049 0.00006 -0.00014 -0.00014 0.00031 0.00005 -0.00002 0.00033 -0.00002 0.00032 0.00001 0.00001 -0.00015 0.00000 0.00001 0.00039 -0.00002 -0.00005 0.00010 0.00019 -0.00006 0.00031 -0.00009 0.00004 0.00004 0.00014 0.00048 0.00017 -0.00005 0.00029 -0.00024 -0.00013 0.00041 -0.00029 0.00017 -0.00013 -0.00005 0.00015 0.00005 -0.00017 -0.00013 0.00044 -0.00031 0.00004 0.00089 -0.00094 0.00006 -0.00055 0.00049 -0.00008 -0.00029 0.00037 0.00016 -0.00053 0.00037 0.00003 -0.00023 0.00020 0.00010 0.00006 -0.00008 -0.00006 0.00018 -0.00012 -0.00012 0.00057 -0.00045 -0.00011 0.00005 0.00006 -0.00009 0.00005 0.00004 -0.00042 -0.00040 0.00006 0.00023 -0.00194 -0.00131 0.00585 -0.00152 -0.00027 0.00008 0.00009 0.00013 0.00028 0.00025 0.00005 0.00002 0.00024 -0.00005 0.00048 0.00018 0.00002 0.00007 -0.00022 -0.00017 -0.00005 -0.00002 -0.00003 0.00000 0.00007 -0.00058 0.00037 -0.00028 -0.00016 -0.00032 0.00045 0.00029 -0.00004 -0.00004 -0.00010 -0.00009 0.00001 -0.00004 -0.00003 -0.00007 0.00003 0.00007 0.00002 0.00007 -0.00274 0.00421 -0.00289 0.00406 -0.00048 -0.00040 -0.00034 -0.00026 0.00032 0.00017 0.00017 0.00002 0.00040 0.00004 0.00032 -0.00004 -0.00005 -0.00009 0.00011 0.00006 0.00045 -0.00019 -0.00025 0.00014 0.00000 0.00017 -0.00124 0.00034 0.00005 -0.00002 -0.00016 -0.00006 0.00046 0.00009 -0.00005 0.00002 0.00000 0.00000 0.00020 -0.00008 -0.00014 0.00022 -0.00021 -0.00001 0.00000 -0.00001 -0.00019 -0.00015 -0.00013 0.00000 -0.00002 0.00013 0.00037 0.00018 0.00042 -0.00002 -0.00040 -0.00026 -0.00025 0.00051 0.00004 -0.00023 0.00019 0.00051 -0.00006 -0.00038 -0.00020 0.00027 -0.00007 -0.00015 -0.00036 0.00051 0.00007 0.00001 -0.00008 0.00019 0.00006 -0.00026 -0.00034 0.00055 -0.00022 0.00001 -0.00042 0.00041 0.00054 -0.00077 0.00024 -0.00024 0.00026 -0.00001 -0.00017 0.00033 -0.00016 -0.00004 -0.00009 0.00013 -0.00014 -0.00018 0.00032 -0.00062 -0.00033 0.00017 0.00047 0.00065 0.00180 -0.00019 -0.00058 -0.00004 0.00020 -0.00004 0.00022 0.00034 0.00005 0.00043 0.00014 0.00041 0.00035 0.00031 0.00026 -0.00004 -0.00017 0.00005 -0.00008 -0.00038 -0.00030 -0.00011 -0.00003 0.00034 -0.00083 0.00040 -0.00077 -0.00053 -0.00084 0.00057 0.00026 -0.00009 -0.00002 0.00003 0.00010 -0.00003 0.00008 -0.00012 0.00000 0.00013 0.00002 0.00007 -0.00005 -0.00126 -0.00091 -0.00148 -0.00113 -0.00015 -0.00009 0.00005 0.00011 0.00009 0.00019 -0.00012 -0.00003 0.00003 -0.00022 -0.00003 -0.00028 0.00012 -0.00015 0.00002 -0.00025 0.00033 0.00014 -0.00048 0.00004 0.00002 0.00016 -0.00075 0.00040 -0.00009 -0.00015 0.00014 -0.00001 0.00044 0.00043 -0.00007 0.00034 0.00000 0.00001 0.00005 -0.00008 -0.00013 0.00061 -0.00023 -0.00006 0.00010 0.00017 -0.00026 0.00017 -0.00022 0.00003 0.00002 0.00027 0.00085 0.00036 0.00036 0.00027 -0.00064 -0.00039 0.00017 0.00023 0.00020 -0.00036 0.00014 0.00066 -0.00001 -0.00055 -0.00033 0.00070 -0.00037 -0.00011 0.00053 -0.00042 0.00013 -0.00054 0.00042 0.00012 -0.00023 0.00011 -0.00018 0.00003 0.00015 0.00004 -0.00066 0.00061 0.00067 -0.00069 0.00018 -0.00031 0.00044 -0.00013 -0.00029 0.00090 -0.00061 -0.00014 -0.00005 0.00019 -0.00023 -0.00013 0.00036 -0.00104 -0.00073 0.00023 0.00070 -0.00129 0.00050 0.00566 -0.00210 -0.00030 0.00028 0.00005 0.00035 0.00061 0.00030 0.00048 0.00016 0.00065 0.00030 0.00079 0.00045 -0.00003 -0.00010 -0.00017 -0.00025 -0.00044 -0.00032 -0.00014 -0.00002 0.00041 -0.00141 0.00077 -0.00105 -0.00069 -0.00116 0.00102 0.00055 -0.00013 -0.00006 -0.00006 0.00001 -0.00002 0.00004 -0.00014 -0.00008 0.00016 0.00009 0.00009 0.00002 -0.00400 0.00330 -0.00437 0.00293 -0.00063 -0.00049 -0.00028 -0.00014 0.00041 0.00036 0.00005 -0.00001 0.00043 -0.00019 0.00029 -0.00032 0.00008 -0.00024 0.00013 -0.00019 2.63512 2.53081 2.66947 2.47421 2.58225 2.59174 2.74168 2.70180 2.70891 2.69961 2.65763 2.07306 2.73254 2.64013 2.07278 2.64287 2.06793 2.07133 2.70567 2.07011 2.06995 2.78568 2.68368 2.68744 2.09992 2.66950 2.07180 2.66218 2.06682 2.07063 2.07031 2.05895 2.12762 2.04056 2.05922 2.07645 2.14751 2.13103 2.06703 2.08501 2.08825 2.08885 2.10529 2.17569 2.04547 2.06036 2.10135 2.07970 2.10213 2.09963 2.05365 2.12990 2.16807 2.05104 2.06404 2.10244 2.09516 2.08558 2.10146 2.09543 2.08629 2.09766 2.12785 2.05768 2.12531 2.13178 2.02590 2.07880 2.10758 2.09681 2.07471 2.08513 2.12334 2.15509 2.01989 2.10821 2.15954 2.01544 2.10820 0.00419 3.12895 0.02273 -3.12708 0.69707 -2.50786 -3.07150 0.09236 -0.00011 3.14109 0.00109 -3.14090 -0.01761 3.14098 3.12266 -0.00194 0.00465 3.10367 -3.13557 -0.03654 0.00688 -3.13845 -3.13610 0.00175 -3.12891 0.01288 -0.00369 3.13811 3.09730 0.01954 -0.00131 -3.07907 -3.11767 0.03220 -0.03510 3.11476 -0.00623 3.13803 3.13915 0.00023 0.00448 -3.13941 -3.13733 0.00197 0.00050 -3.13881 3.13944 0.00013 -3.12848 -0.00787 0.01582 3.13642 -3.13821 0.00394 0.00079 -3.14024 3.13907 -0.00291 0.00011 3.14132 -0.00083 3.14118 3.14020 -0.00097 -0.00111 3.14090 3.14088 -0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000266 0.000073 0.009895 0.003071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.246026e-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 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 12 13 13 13 14 15 15 16 16 17 18 5 10 7 14 17 18 5 6 8 9 7 19 10 11 20 12 21 22 12 23 24 14 15 16 25 17 26 18 27 28 29 1.3943 1.3392 1.4129 1.3093 1.3665 1.3714 1.4512 1.4295 1.4335 1.4287 1.4063 1.097 1.4458 1.3969 1.0969 1.3984 1.0943 1.0961 1.4318 1.0955 1.0954 1.4738 1.4203 1.4222 1.1112 1.4125 1.0965 1.4087 1.0938 1.0957 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 7 17 5 5 6 1 1 4 4 4 7 2 2 6 4 4 11 5 5 12 1 1 7 8 8 12 9 9 11 14 14 15 2 2 13 13 13 17 13 13 18 3 3 15 3 3 16 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 14 18 6 8 8 4 9 9 7 19 19 6 10 10 11 20 20 12 21 21 7 22 22 12 23 23 11 24 24 15 16 16 13 25 25 17 26 26 18 27 27 15 28 28 16 29 29 117.9534 121.8551 116.8949 117.9638 118.9565 123.0797 122.1212 118.4224 119.4492 119.6359 119.7027 120.6165 124.6199 117.1978 118.0815 120.4172 119.1176 120.4649 120.3062 117.6352 122.0587 124.2141 117.547 118.2371 120.4545 120.057 119.4883 120.4149 120.0578 119.5271 120.1844 121.9543 117.8611 121.7329 122.1813 116.0651 119.1238 120.7306 120.1456 118.8887 119.4178 121.6935 123.4858 115.7337 120.7805 123.7457 115.484 120.7703 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 5 5 14 14 7 7 18 18 17 17 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 4 4 19 19 2 2 6 6 4 4 20 20 5 5 21 21 8 8 23 23 15 15 16 16 14 14 16 16 14 14 15 15 13 13 26 26 13 13 27 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 5 5 10 10 7 7 14 14 17 17 18 18 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 9 7 22 6 10 13 25 15 28 16 29 1 9 1 9 7 19 7 19 11 20 11 20 12 21 12 21 2 10 2 10 1 22 1 22 12 23 12 23 11 24 11 24 9 24 9 24 2 25 2 25 17 26 17 26 18 27 18 27 3 28 3 28 3 29 3 0.2996 179.3176 1.2892 -179.2086 40.0132 -143.7179 -176.3084 5.4119 0.0113 179.9551 0.0599 -179.9801 -1.0443 179.9475 178.8878 -0.1205 0.2289 177.8097 -179.7002 -2.1194 0.396 -179.814 -179.6756 0.1144 -179.2483 0.7566 -0.2033 179.8015 177.4391 1.2005 -0.1191 -176.3578 -178.5898 1.9111 -2.0696 178.4313 -0.3496 179.7994 179.8633 0.0123 0.2578 -179.8776 -179.7473 0.1173 0.0195 -179.8458 179.8714 0.0061 -179.0193 -0.6401 1.1565 179.5357 -179.7701 0.2544 0.0612 -179.9143 179.8319 -0.1872 0.0038 179.9847 -0.0719 179.9871 179.9038 -0.0372 -0.0677 179.9743 179.9518 -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 = 0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,6,14,10,13,4,7,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s4;s5;s1s7;s8;s9s11;;s2s13;s13;s13;s3s15;s3s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680411 0.000000 8.512259 5.067087 0.000000 2.409837 3.703215 8.553563 0.000000 1.346377 4.158903 9.104753 1.410618 0.000000 2.782389 2.425266 7.202447 1.401463 2.411413 0.000000 2.414298 1.395781 6.405020 2.417665 2.763680 1.387383 0.000000 3.683330 4.874808 9.512905 1.405182 2.442736 2.449755 3.712173 0.000000 2.372848 5.551047 10.477671 2.403130 1.392158 3.674536 4.155706 2.775196 0.000000 1.352776 2.418659 7.196423 2.730514 2.316272 2.366500 1.380170 4.135314 3.598241 0.000000 4.168188 6.110372 10.836275 2.427139 2.822002 3.717303 4.844633 1.391909 2.413255 4.967225 0.000000 3.658277 6.391186 11.272023 2.788698 2.435137 4.189986 5.019883 2.403550 1.397136 4.751392 1.389353 0.000000 5.795474 2.431598 2.776486 5.829232 6.338703 4.519736 3.681836 6.864651 7.705789 4.514040 8.147029 8.514079 0.000000 4.384830 1.299242 4.249161 4.410798 4.876375 3.163323 2.290001 5.511613 6.237213 3.157878 6.749485 7.057197 1.472675 0.000000 6.698313 3.661189 2.417585 6.731219 7.225988 5.497734 4.750906 7.699118 8.540335 5.493503 8.946966 9.320236 1.381107 2.465090 0.000000 6.431775 2.851846 2.417662 6.470262 7.006113 5.104880 4.245303 7.498911 8.397800 5.097588 8.815890 9.211573 1.381120 2.465086 2.405156 0.000000 8.000042 4.792605 1.351912 8.037401 8.560062 6.755852 5.999560 8.981353 9.891686 6.751047 10.260691 10.670604 2.361987 3.718373 1.385631 2.728797 0.000000 7.788221 4.234709 1.351967 7.829919 8.383559 6.454570 5.625717 8.817975 9.774340 6.447480 10.151655 10.580007 2.361881 3.718275 2.728658 1.385577 2.297587 0.000000 3.870827 2.660453 6.927248 2.164127 3.406303 1.088443 2.145056 2.697085 4.562182 3.358465 4.082826 4.840461 4.411604 3.254499 5.355151 4.924034 6.529220 6.196478 0.000000 4.575372 5.031336 9.346027 2.171366 3.431633 2.705472 4.086308 1.087780 3.862932 4.797089 2.142018 3.383836 6.831945 5.600202 7.634711 7.416542 8.850184 8.671077 2.495326 0.000000 2.617435 6.168133 11.047220 3.396403 2.151533 4.558519 4.799864 3.863472 1.088515 3.964112 3.389291 2.142840 8.291551 6.836703 9.104131 8.984957 10.451778 10.352723 5.519140 4.951122 0.000000 2.057148 2.680706 6.950480 3.814851 3.268773 3.367813 2.154156 5.218948 4.428864 1.085777 6.008312 5.680223 4.434940 3.276227 5.378589 4.945991 6.552787 6.218639 4.280248 5.876117 4.590124 0.000000 5.253838 7.021908 11.618521 3.411825 3.907684 4.599155 5.815173 2.153092 3.399286 6.029093 1.085685 2.151273 8.984505 7.628671 9.748240 9.644120 11.039632 10.951850 4.783132 2.465020 4.284551 7.079927 0.000000 4.526411 7.456103 12.337846 3.874709 3.412520 5.275918 6.075946 3.390046 2.155187 5.711347 2.149978 1.086050 9.574147 8.111844 10.355101 10.284521 11.714191 11.654569 5.912555 4.281209 2.459441 6.580009 2.480351 0.000000 4.218897 2.096212 4.845478 4.237618 4.638783 3.190942 2.506281 5.288966 5.914402 3.187098 6.441281 6.706635 2.202015 1.106814 2.654371 3.436566 4.033581 4.562919 3.376405 5.435097 6.495704 3.394335 7.309880 7.725394 0.000000 6.578688 4.006107 3.386574 6.606200 7.054734 5.502046 4.848245 7.528331 8.293876 5.499398 8.703195 9.043748 2.164334 2.709849 1.084271 3.399409 2.149005 3.812322 5.419474 7.502164 8.837418 5.441903 9.487284 10.041082 2.431707 0.000000 6.096622 2.581666 3.380771 6.134443 6.659034 4.788660 3.931504 7.169939 8.042569 4.780338 8.473365 8.855700 2.171856 2.722911 3.403881 1.083911 3.811618 2.140566 4.640832 7.111193 8.629751 4.660305 9.307614 9.924037 3.815643 4.322377 0.000000 8.812876 5.765160 2.062218 8.849383 9.360527 7.614375 6.901438 9.752738 10.656263 7.610325 11.004433 11.415240 3.359561 4.612486 2.153224 3.813056 1.085010 3.261464 7.378770 9.606944 11.201226 7.402217 11.758287 12.439155 4.743444 2.490457 4.895155 0.000000 8.466293 4.920834 2.062064 8.509822 9.070027 7.130966 6.312306 9.482122 10.460707 7.123248 10.822008 11.263411 3.359557 4.612541 3.812913 2.153303 3.261324 1.085016 6.845619 9.309977 11.035418 6.866460 11.610569 12.338687 5.536831 4.896036 2.477908 4.117118 0.000000 1.6732731 0.1537234 0.1494361 -9.94588 -9.94337 -9.94317 -9.93930 -9.93750 -9.93035 -9.92344 -9.92306 -9.92191 -9.91219 -9.91179 -9.91016 -9.90504 -0.90464 -0.88989 -0.87821 -0.78914 -0.77627 -0.74338 -0.71669 -0.70163 -0.68140 -0.63201 -0.60469 -0.59516 -0.57746 -0.55821 -0.54131 -0.49572 -0.49111 -0.48208 -0.47456 -0.44681 -0.43529 -0.43229 -0.40857 -0.40337 -0.39798 -0.39541 -0.38563 -0.38200 -0.37486 -0.36902 -0.33804 -0.33381 -0.32432 -0.31973 -0.31562 -0.29326 -0.26577 -0.26116 -0.25914 -0.22876 -0.21351 -0.20803 -0.20309 -0.11348 -0.09136 -0.06020 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88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15973 0.83028 0.88822 0.74683 0.96181 1.12438 0.84861 -0.06198 0.21977 0.27541 1.15967 0.83038 0.87570 0.80212 0.96550 0.86037 1.11855 -0.04139 0.25875 0.24453 1.15979 0.83031 0.89670 0.72822 1.17490 0.81417 0.93384 0.28498 0.26566 -0.10595 1.17427 0.81381 0.76250 0.33752 0.93385 0.93355 0.78956 -0.11937 -0.23990 0.17212 1.17425 0.81378 0.76815 0.32532 0.93969 0.89437 0.81257 -0.03099 0.14671 0.20119 1.17431 0.81392 0.75075 0.55565 0.92740 0.93451 0.78337 0.06808 0.23586 0.22969 1.17426 0.81390 0.76561 0.32626 0.87156 0.95889 0.81003 -0.14479 -0.13497 0.20041 1.17433 0.81402 0.75230 0.54166 0.92606 0.93055 0.77950 0.09045 0.16640 0.24171 1.17436 0.81398 0.75716 0.52269 0.92211 0.94628 0.76073 0.06483 0.12869 0.22073 1.17434 0.81401 0.76358 0.51694 0.88825 0.95232 0.78173 0.22824 0.20431 0.22130 1.17437 0.81408 0.75597 0.52204 0.93126 0.93583 0.76226 0.05885 0.08030 0.22103 1.17437 0.81411 0.75613 0.52106 0.94455 0.91621 0.76732 0.14533 -0.04284 0.23171 1.17433 0.81393 0.76523 0.35409 0.91790 0.77575 0.94361 -0.15369 0.19084 -0.25258 1.17449 0.81392 0.77376 0.56969 0.92340 0.72642 0.91661 0.04813 0.20400 0.24350 1.17431 0.81400 0.75437 0.52440 0.93969 0.76926 0.94533 0.01960 0.22971 0.14104 1.17431 0.81395 0.75530 0.53983 0.94179 0.75781 0.95155 0.03191 0.20836 0.12977 1.17438 0.81413 0.76955 0.48203 0.93954 0.75759 0.90967 0.16563 0.21204 0.12949 1.17439 0.81411 0.76964 0.48428 0.92952 0.75134 0.92451 0.15389 0.21537 0.13736 0.51653 0.21854 0.51963 0.23981 0.51560 0.22321 0.51910 0.21022 0.52021 0.24169 0.51965 0.24192 0.51376 0.25581 0.51679 0.23918 0.51244 0.20546 0.52146 0.22756 0.52136 0.22702 -1.2502 -2.3105 -1.2732 2.9193 -112.9690 -103.6463 -99.6883 8.2978 -2.3690 0.4325 -7.5344 1.7882 5.7462 8.2978 -2.3690 0.4325 -242.7682 -14.0056 -1.2707 -9.6639 -13.0243 -18.6093 44.4760 -0.0528 5.7325 10.0603 -9226.7196 -639.1314 -373.6870 135.0597 30.1431 68.2301 -6.0088 -14.8589 12.2150 -1531.4136 -1384.5383 -186.1347 23.7989 -11.9519 -22.2961 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,6,14,10,13,4,7,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s4;s5;s1s7;s8;s9s11;;s2s13;s13;s13;s3s15;s3s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698575 0.000000 8.805139 5.154149 0.000000 2.490346 3.779478 8.673641 0.000000 1.394272 4.212806 9.338558 1.451234 0.000000 2.864160 2.496294 7.251245 1.429518 2.468843 0.000000 2.461901 1.412877 6.537472 2.451384 2.806044 1.406280 0.000000 3.776522 5.009762 9.621393 1.433539 2.485065 2.517054 3.784960 0.000000 2.425125 5.640473 10.765920 2.487132 1.428653 3.775993 4.234686 2.847696 0.000000 1.339174 2.440030 7.489470 2.794041 2.342620 2.445811 1.445768 4.225044 3.640219 0.000000 4.237829 6.225593 10.979772 2.456411 2.844133 3.782039 4.906759 1.396870 2.456116 5.028819 0.000000 3.708090 6.491865 11.502342 2.848362 2.452083 4.276881 5.088846 2.455311 1.398364 4.794046 1.431752 0.000000 6.089150 2.432296 2.859486 5.842004 6.520273 4.430089 3.744758 6.836651 7.942144 4.823230 8.172045 8.660764 0.000000 4.767700 1.309277 4.333138 4.397780 5.092306 3.005168 2.379712 5.428284 6.504686 3.583203 6.739716 7.203586 1.473794 0.000000 7.257161 3.708815 2.447930 6.735563 7.557200 5.338882 4.887855 7.561674 8.949660 6.048532 8.923477 9.547981 1.420261 2.508793 0.000000 6.486101 2.916669 2.451827 6.619656 7.119018 5.243866 4.327074 7.724184 8.543636 5.158736 9.020613 9.385493 1.422161 2.532423 2.434655 0.000000 8.504864 4.873741 1.366454 8.095572 8.885722 6.683008 6.154098 8.931136 10.292836 7.245679 10.301472 10.922317 2.442385 3.795394 1.412547 2.772462 0.000000 7.880516 4.321862 1.371405 7.998953 8.527274 6.605964 5.732742 9.059231 9.952164 6.548215 10.378024 10.782131 2.437746 3.805190 2.766526 1.408677 2.333096 0.000000 3.960520 2.776301 6.882544 2.191134 3.468940 1.097020 2.180013 2.766972 4.671159 3.452670 4.155163 4.938741 4.161063 2.858783 4.867230 5.119358 6.203908 6.391165 0.000000 4.670428 5.179594 9.375243 2.188281 3.477470 2.757958 4.154161 1.096908 3.944602 4.893183 2.169832 3.453472 6.690585 5.370174 7.257495 7.670730 8.602272 8.935334 2.553959 0.000000 2.612547 6.196775 11.340903 3.465283 2.165375 4.632423 4.837684 3.941677 1.094299 3.946676 3.462176 2.185718 8.559275 7.157907 9.632969 9.052807 10.945879 10.455997 5.604966 5.038549 0.000000 2.086269 2.626558 7.260255 3.890019 3.332147 3.429994 2.188877 5.320879 4.509682 1.096096 6.093630 5.755960 4.815017 3.808037 6.109248 4.900665 7.179177 6.223151 4.350973 5.975130 4.616183 0.000000 5.332991 7.162000 11.747875 3.450761 3.939518 4.676594 5.892340 2.164313 3.440954 6.105000 1.095494 2.189561 8.980924 7.577275 9.636957 9.885423 11.008826 11.213920 4.870396 2.501705 4.362785 7.177136 0.000000 4.588759 7.564947 12.593971 3.943704 3.446325 5.372318 6.156966 3.440118 2.165619 5.763982 2.189936 1.095437 9.750808 8.291764 10.634616 10.463884 12.012303 11.863397 6.017885 4.349377 2.527966 6.670103 2.510876 0.000000 4.943957 2.120993 4.913844 4.151179 5.023366 2.836218 2.661361 4.992415 6.367723 3.943669 6.314731 6.909412 2.201344 1.111176 2.685976 3.497256 4.093510 4.639004 2.493864 4.819800 7.112617 4.373481 7.071168 7.986804 0.000000 7.336600 4.046921 3.426628 6.543627 7.473265 5.216772 5.002098 7.223188 8.810742 6.235093 8.572068 9.289267 2.193393 2.741680 1.096483 3.440380 2.180186 3.862314 4.639837 6.833272 9.557847 6.444783 9.210936 10.358645 2.450284 0.000000 5.879253 2.612867 3.438784 6.303062 6.633567 5.015510 3.943880 7.500361 8.032523 4.559653 8.727927 8.963576 2.178799 2.755546 3.429006 1.093834 3.866158 2.190868 5.078231 7.575041 8.458368 4.185018 9.647041 10.018481 3.849090 4.352938 0.000000 9.430244 5.849947 2.089963 8.879578 9.739418 7.488458 7.069859 9.619186 11.125764 8.202435 10.991380 11.685043 3.443984 4.690914 2.186318 3.867625 1.095710 3.308896 6.925964 9.209185 11.814836 8.179090 11.638360 12.768318 4.802378 2.523939 4.961092 0.000000 8.408938 5.018384 2.091379 8.726311 9.153203 7.369668 6.409411 9.835886 10.561824 7.080615 11.124397 11.454872 3.440398 4.708640 3.861422 2.182585 3.305993 1.095552 7.228334 9.764542 10.997600 6.635888 11.988422 12.521970 5.623563 4.956675 2.543854 4.174193 0.000000 1.5973857 0.1508459 0.1402974 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= 193 193 193 193 193 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7199 LenP2D= 23789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.24D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -741.229578471733 -741.292537490135 -0.062959018402 -741.375218490384 -0.082681000249 -741.146340698372 0.228877792012 -741.391461798069 -0.245121099697 -741.413947028541 -0.022485230472 -741.414774717622 -0.000827689081 -741.414848104336 -0.000073386715 -741.414851461470 -0.000003357134 -741.414925751101 -0.000074289631 -741.414925532824 0.000000218277 -741.414926120853 -0.000000588029 -741.414926162426 -0.000000041573 -741.414926187128 -0.000000024702 -741.414926188820 -0.000000001691 -741.414926188932 -0.000000000113 -741.414926188954 -0.000000000022 -741.414926188971 -0.000000000017 -741.414926189 18 7.390623963984e+02 -3.921213214786e+03 1.341858407428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.91869181e-01 -9.09025970e-01 -5.00907809e-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 25 26 27 28 29 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.024837140 0.028867026 -0.001434800 0.013061161 0.000425253 0.002148959 0.012584782 -0.001584946 -0.001552472 0.009680050 -0.017558619 0.006063687 -0.006809601 -0.003823673 -0.000204236 0.011883643 -0.013158820 0.005177765 0.002142100 -0.027504523 0.010630243 -0.013263768 -0.016289299 0.000339666 -0.037112028 0.007693008 -0.008248768 -0.028310669 0.043916013 -0.011907997 0.009976639 -0.024282778 0.006263522 -0.006918650 0.026388719 -0.006230733 -0.046475322 0.004849758 -0.000774846 0.006771686 -0.001290869 -0.005220194 0.003866230 -0.003192626 -0.015711618 0.008735057 0.002766158 0.021481424 0.019643654 -0.004046218 -0.011312072 0.013950790 0.000991114 0.014188103 0.001750821 -0.004517982 0.001338397 0.004549162 -0.004290631 0.001779814 0.002134205 0.005559462 -0.000652832 0.006447078 0.004732447 0.000487866 -0.003631091 -0.005586775 0.000476216 -0.005891661 0.001702656 -0.001357712 -0.000020097 -0.000681398 -0.002360020 -0.004007999 -0.000566612 -0.005968679 -0.007386350 0.001153142 0.001956899 0.004403693 -0.001550692 -0.006425397 0.003409345 0.000881704 0.007029814 0.046475322 0.012835410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -741.436781551075 -741.437372229979 -0.000590678904 -741.437370450384 0.000001779595 -741.437375179853 -0.000004729468 -741.437377273733 -0.000002093881 -741.437457122352 -0.000079848618 -741.437457318430 -0.000000196078 -741.437457225940 0.000000092490 -741.437457350027 -0.000000124087 -741.437457352688 -0.000000002661 -741.437457353068 -0.000000000380 -741.437457353056 0.000000000012 -741.437457353066 -0.000000000011 -741.437457353 13 7.377813650490e+02 -3.879537411825e+03 1.321821507015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.027858 -14.010933 -14.008524 -9.971768 -9.961123 -9.950700 -9.949018 -9.948102 -9.946858 -9.945856 -9.937027 -9.934308 -9.933965 -9.927049 -9.922934 -9.922461 -9.921026 -9.915514 -0.889435 -0.875073 -0.867155 -0.783538 -0.763930 -0.735690 -0.705365 -0.694453 -0.682861 -0.630029 -0.596541 -0.587230 -0.574811 -0.555174 -0.535139 -0.492777 -0.487479 -0.474414 -0.467841 -0.440405 -0.432090 -0.425257 -0.409418 -0.399947 -0.395915 -0.391100 -0.385752 -0.375059 -0.373325 -0.370087 -0.341245 -0.332593 -0.328985 -0.321300 -0.312726 -0.291411 -0.264640 -0.253567 -0.246258 -0.227670 -0.213035 -0.211564 -0.208704 -0.121376 -0.088866 -0.061988 -0.054879 -0.032021 -0.022828 0.037389 0.077132 0.083504 0.089223 0.097347 0.104217 0.114548 0.123436 0.124861 0.128250 0.137836 0.140277 0.142443 0.149237 0.152941 0.171008 0.185532 0.195775 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22.673024 22.705393 22.729089 22.763451 31.495336 31.534947 31.541752 22.045272 22.046791 22.045844 15.954473 15.954816 15.953887 15.955558 15.954544 15.955521 15.953969 15.953476 15.953362 15.954097 15.953733 15.954403 15.955974 15.955936 15.954278 1.853780 1.820115 1.918476 1.574173 1.697372 1.700622 1.662856 1.711746 1.697911 1.677711 1.593077 1.551034 1.662419 1.413015 1.527443 1.511796 1.188935 1.302740 1.219737 1.464291 1.358678 1.484970 1.382889 1.402018 1.216079 1.199850 1.312041 1.302687 1.074882 1.324082 1.272573 1.438182 1.479083 1.395477 1.172446 1.272676 1.276832 1.167931 1.565614 1.349655 1.847460 1.752737 1.636653 1.600218 1.578164 1.422361 1.572431 1.498388 1.760857 1.759216 1.673203 1.275373 1.290528 1.207827 1.277578 1.809200 1.445823 1.247816 1.321690 1.525959 1.331195 1.268027 1.274805 1.470083 1.374809 1.638377 1.525044 1.320101 1.289671 1.110148 1.208965 1.170473 1.481122 1.480785 1.331367 1.327666 0.936863 1.068634 1.776646 1.728073 1.529372 1.409468 1.471823 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H 0.006946 -0.074176 0.017385 0.442096 -0.045030 -0.473540 0.358844 -0.416978 -0.311570 -0.545018 -0.255988 -0.227954 0.470595 -0.393914 -0.311720 -0.304576 -0.354053 -0.354414 0.264926 0.240565 0.261191 0.270682 0.238100 0.238431 0.230433 0.244036 0.282099 0.250982 0.251621 0.00000 -9.95070 -9.94902 -9.94810 -9.94686 -9.94586 -9.93703 -9.93431 -9.93397 -9.92705 -9.92293 -9.92246 -9.92103 -9.91551 -0.88944 -0.87507 -0.86716 -0.78354 -0.76393 -0.73569 -0.70537 -0.69445 -0.68286 -0.63003 -0.59654 -0.58723 -0.57481 -0.55517 -0.53514 -0.49278 -0.48748 -0.47441 -0.46784 -0.44041 -0.43209 -0.42526 -0.40942 -0.39995 -0.39591 -0.39110 -0.38575 -0.37506 -0.37333 -0.37009 -0.34125 -0.33259 -0.32898 -0.32130 -0.31273 -0.29141 -0.26464 -0.25357 -0.24626 -0.22767 -0.21303 -0.21156 -0.20870 -0.12138 -0.08887 -0.06199 -0.05488 -0.03202 -0.02283 0.03739 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6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.15979 0.83024 0.89032 0.76480 0.98436 1.09866 0.82874 -0.03914 0.21659 0.27788 1.15968 0.83037 0.87802 0.76382 0.96205 0.96745 1.00793 0.00232 0.22710 0.26297 1.15983 0.83029 0.89730 0.74546 1.16746 0.85068 0.88341 0.28981 0.13383 0.04347 1.17435 0.81386 0.75734 0.41304 0.91999 0.91465 0.77587 -0.14654 -0.26057 0.19805 1.17438 0.81385 0.76353 0.41194 0.92621 0.86633 0.78682 -0.03049 0.12480 0.21364 1.17436 0.81395 0.75176 0.56133 0.92374 0.93489 0.75975 0.04440 0.20600 0.24923 1.17436 0.81405 0.76386 0.37198 0.84992 0.93636 0.80277 -0.07042 -0.09736 0.20711 1.17438 0.81404 0.75240 0.55470 0.92594 0.91995 0.76817 0.08946 0.15386 0.24660 1.17441 0.81402 0.75727 0.53963 0.91216 0.94510 0.74974 0.07449 0.10998 0.22230 1.17442 0.81401 0.76781 0.54801 0.88671 0.94137 0.75342 0.17725 0.20544 0.21004 1.17442 0.81413 0.75548 0.53834 0.92615 0.92292 0.75343 0.03773 0.08428 0.23861 1.17442 0.81415 0.75622 0.54026 0.94437 0.90426 0.75273 0.13882 -0.04096 0.23727 1.17440 0.81397 0.76260 0.40378 0.90820 0.82285 0.86438 -0.14479 0.03177 -0.08455 1.17446 0.81400 0.77130 0.54951 0.91675 0.79117 0.86070 0.04143 0.20477 0.23832 1.17439 0.81403 0.75371 0.55368 0.92457 0.82149 0.86741 0.01727 0.19938 0.18435 1.17438 0.81399 0.75537 0.56377 0.92971 0.81885 0.86322 0.03488 0.19407 0.15749 1.17443 0.81417 0.76874 0.49969 0.92583 0.81163 0.84244 0.16262 0.18237 0.15296 1.17444 0.81416 0.76882 0.50018 0.91472 0.80618 0.85727 0.14904 0.18292 0.16357 0.51329 0.22906 0.51507 0.24990 0.51138 0.22550 0.51336 0.22407 0.51542 0.25307 0.51505 0.25108 0.51248 0.26386 0.51265 0.25793 0.50859 0.21794 0.51587 0.23995 0.51559 0.23898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.012258 -0.061698 -0.001543 0.439966 -0.051003 -0.419401 0.247361 -0.399496 -0.299091 -0.478485 -0.245489 -0.221539 0.447382 -0.362415 -0.310268 -0.305739 -0.334895 -0.331300 0.257651 0.235029 0.263120 0.262563 0.231509 0.233876 0.223667 0.229421 0.273470 0.244179 0.245425 0.00000 -7.68959791e-01 -1.19525010e+00 -6.55738044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9545 -3.0380 -1.6667 3.9784 -113.3598 -100.6768 -103.5213 6.5959 -0.8668 5.4350 -7.5072 5.1758 2.3314 6.5959 -0.8668 5.4350 -263.8643 -23.2108 0.6863 5.1747 -23.3262 -18.3401 33.3396 -2.1733 -5.5797 19.3596 -9569.6246 -774.0505 -307.2405 115.3142 -8.6236 91.7991 -108.9037 14.1912 -113.5162 -1544.1161 -1519.1754 -179.3071 93.6156 15.8170 -4.7217 0 -741.4374574 5.532E-9 1.483E-4 -5.5813993,3.848079,1.7333204,4.903916,-0.6444206,4.040774 C01 [X(C15H11N3)] -0.7689598 -1.1952501 -0.655738 @ -0.000041082 0.000095570 -0.000040010 -0.000200550 0.000048361 0.000041150 -0.000010833 -0.000062339 -0.000022196 -0.000327197 0.000426180 0.000025102 -0.000034943 -0.000387275 -0.000034321 0.000038438 -0.000072473 -0.000070984 0.000120366 -0.000175849 0.000255417 0.000322959 -0.000118565 0.000008673 0.000101658 0.000112120 0.000039766 0.000189777 0.000006478 -0.000049579 -0.000111247 -0.000041583 -0.000019776 -0.000206901 0.000018425 -0.000007093 0.000434175 -0.000340656 0.000060516 0.000145965 0.000489566 -0.000417220 -0.000232255 -0.000056136 -0.000045180 -0.000322616 0.000045372 0.000027052 0.000075992 0.000014285 -0.000109974 0.000003952 0.000111187 0.000143494 -0.000017418 -0.000003889 -0.000007046 -0.000063339 -0.000007689 -0.000011573 -0.000037135 -0.000009050 -0.000001298 -0.000063544 0.000034177 0.000037924 0.000026752 0.000018795 -0.000000530 0.000043778 -0.000006325 -0.000001465 -0.000091885 -0.000131654 0.000133734 0.000071830 0.000025892 0.000061410 0.000127077 -0.000019702 0.000004654 0.000022708 -0.000016917 0.000004966 0.000035520 0.000003692 -0.000005613 222.1805999999999 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,6,14,10,13,4,7,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s4;s5;s1s7;s8;s9s11;;s2s13;s13;s13;s3s15;s3s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000097128 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,6,14,10,13,4,7,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s4;s5;s1s7;s8;s9s11;;s2s13;s13;s13;s3s15;s3s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30437.inp" -scrdir="/scratch/" chk=000097128-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 000097128 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 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 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| 0.000479 0.000149 0.010214 0.003898 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.383114e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.4970781492 202 476 202 61 61 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,6,14,10,13,4,7,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s4;s5;s1s7;s8;s9s11;;s2s13;s13;s13;s3s15;s3s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.698576 0.000000 8.805140 5.154149 0.000000 2.490346 3.779478 8.673642 0.000000 1.394271 4.212806 9.338558 1.451234 0.000000 2.864160 2.496294 7.251245 1.429518 2.468843 0.000000 2.461902 1.412878 6.537473 2.451384 2.806044 1.406280 0.000000 3.776523 5.009762 9.621393 1.433540 2.485066 2.517054 3.784959 0.000000 2.425124 5.640473 10.765921 2.487131 1.428652 3.775993 4.234685 2.847696 0.000000 1.339174 2.440031 7.489470 2.794041 2.342619 2.445811 1.445769 4.225044 3.640218 0.000000 4.237829 6.225593 10.979773 2.456410 2.844134 3.782040 4.906758 1.396870 2.456116 5.028819 0.000000 3.708089 6.491866 11.502342 2.848362 2.452083 4.276882 5.088846 2.455311 1.398365 4.794046 1.431753 0.000000 6.089151 2.432296 2.859486 5.842004 6.520273 4.430089 3.744758 6.836652 7.942144 4.823231 8.172045 8.660765 0.000000 4.767700 1.309277 4.333138 4.397780 5.092306 3.005168 2.379712 5.428284 6.504685 3.583204 6.739716 7.203587 1.473794 0.000000 7.257162 3.708814 2.447930 6.735563 7.557200 5.338881 4.887854 7.561674 8.949660 6.048532 8.923477 9.547981 1.420260 2.508792 0.000000 6.486102 2.916669 2.451827 6.619656 7.119018 5.243867 4.327075 7.724185 8.543636 5.158737 9.020613 9.385494 1.422162 2.532423 2.434654 0.000000 8.504864 4.873740 1.366454 8.095572 8.885722 6.683007 6.154097 8.931136 10.292836 7.245679 10.301472 10.922317 2.442385 3.795393 1.412547 2.772461 0.000000 7.880517 4.321861 1.371405 7.998952 8.527274 6.605963 5.732741 9.059231 9.952163 6.548215 10.378023 10.782130 2.437746 3.805190 2.766525 1.408676 2.333096 0.000000 3.960520 2.776301 6.882545 2.191134 3.468941 1.097020 2.180013 2.766971 4.671159 3.452670 4.155162 4.938741 4.161063 2.858783 4.867230 5.119359 6.203908 6.391165 0.000000 4.670427 5.179594 9.375243 2.188281 3.477471 2.757958 4.154160 1.096908 3.944602 4.893182 2.169832 3.453473 6.690585 5.370173 7.257495 7.670730 8.602272 8.935333 2.553958 0.000000 2.612546 6.196775 11.340904 3.465282 2.165375 4.632423 4.837684 3.941677 1.094298 3.946676 3.462176 2.185718 8.559276 7.157908 9.632969 9.052808 10.945879 10.455997 5.604966 5.038549 0.000000 2.086270 2.626558 7.260255 3.890019 3.332147 3.429994 2.188878 5.320880 4.509682 1.096097 6.093630 5.755961 4.815017 3.808037 6.109248 4.900665 7.179177 6.223150 4.350974 5.975130 4.616183 0.000000 5.332990 7.162000 11.747875 3.450760 3.939518 4.676594 5.892340 2.164312 3.440954 6.104999 1.095494 2.189561 8.980924 7.577275 9.636956 9.885423 11.008825 11.213920 4.870395 2.501704 4.362784 7.177136 0.000000 4.588759 7.564948 12.593971 3.943704 3.446325 5.372318 6.156966 3.440118 2.165619 5.763981 2.189936 1.095437 9.750808 8.291764 10.634616 10.463884 12.012303 11.863396 6.017884 4.349376 2.527966 6.670104 2.510876 0.000000 4.943958 2.120992 4.913844 4.151180 5.023366 2.836218 2.661361 4.992416 6.367723 3.943669 6.314732 6.909413 2.201344 1.111175 2.685975 3.497255 4.093509 4.639003 2.493865 4.819800 7.112617 4.373481 7.071169 7.986804 0.000000 7.336601 4.046920 3.426627 6.543628 7.473265 5.216772 5.002098 7.223189 8.810742 6.235093 8.572069 9.289267 2.193393 2.741680 1.096483 3.440380 2.180185 3.862314 4.639838 6.833273 9.557847 6.444784 9.210936 10.358645 2.450284 0.000000 5.879253 2.612867 3.438784 6.303063 6.633567 5.015510 3.943881 7.500362 8.032523 4.559654 8.727928 8.963577 2.178799 2.755547 3.429005 1.093834 3.866157 2.190867 5.078232 7.575041 8.458369 4.185018 9.647041 10.018482 3.849090 4.352938 0.000000 9.430244 5.849947 2.089963 8.879579 9.739418 7.488458 7.069859 9.619186 11.125764 8.202436 10.991380 11.685044 3.443984 4.690914 2.186318 3.867624 1.095710 3.308896 6.925964 9.209185 11.814837 8.179090 11.638360 12.768318 4.802379 2.523939 4.961092 0.000000 8.408938 5.018384 2.091379 8.726311 9.153203 7.369668 6.409411 9.835886 10.561823 7.080615 11.124396 11.454872 3.440397 4.708640 3.861421 2.182585 3.305992 1.095552 7.228334 9.764542 10.997600 6.635888 11.988421 12.521969 5.623562 4.956675 2.543853 4.174192 0.000000 C15H11N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:11,12,8,9,15,16,17,18,6,14,10,13,4,7,5,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s2s6;s4;s5;s1s7;s8;s9s11;;s2s13;s13;s13;s3s15;s3s16;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5973858 0.1508459 0.1402974 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= 8515 NPrTT= 44367 LenC2= 7199 LenP2D= 23789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.24D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -741.273424360639 -741.330944844888 -0.057520484248 -741.396202926560 -0.065258081672 -741.410419479882 -0.014216553322 -741.434144138271 -0.023724658389 -741.437188182184 -0.003044043913 -741.437403331328 -0.000215149144 -741.437430978648 -0.000027647320 -741.437436907469 -0.000005928821 -741.437470601513 -0.000033694045 -741.437470551439 0.000000050074 -741.437470761448 -0.000000210009 -741.437470776563 -0.000000015115 -741.437470798151 -0.000000021589 -741.437470798735 -0.000000000584 -741.437470798776 -0.000000000041 -741.437470798763 0.000000000013 -741.437470799 17 7.377812610428e+02 -3.879537068724e+03 1.321821258733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388143. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.56D-15 1.11D-09 XBig12= 1.35D+03 1.79D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.56D-15 1.11D-09 XBig12= 2.08D+02 2.76D+00. 87 vectors produced by pass 2 Test12= 9.56D-15 1.11D-09 XBig12= 1.38D+00 1.19D-01. 87 vectors produced by pass 3 Test12= 9.56D-15 1.11D-09 XBig12= 1.57D-03 6.74D-03. 74 vectors produced by pass 4 Test12= 9.56D-15 1.11D-09 XBig12= 3.74D-07 6.54D-05. 14 vectors produced by pass 5 Test12= 9.56D-15 1.11D-09 XBig12= 2.52D-11 3.45D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.11D-09 XBig12= 2.86D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.064 7.285 171.064 0.144 -5.058 83.592 750.462 14.825 398.208 2.005 -12.188 142.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1521.800S 2017-06-28T17:50:58.000+02:00 -14.02786 -14.01094 -14.00853 -9.97177 -9.96112 -9.95070 -9.94902 -9.94811 -9.94686 -9.94586 -9.93703 -9.93431 -9.93397 -9.92705 -9.92294 -9.92246 -9.92103 -9.91551 -0.88944 -0.87508 -0.86716 -0.78354 -0.76393 -0.73569 -0.70537 -0.69445 -0.68286 -0.63003 -0.59654 -0.58723 -0.57481 -0.55517 -0.53514 -0.49278 -0.48748 -0.47441 -0.46784 -0.44041 -0.43209 -0.42526 -0.40942 -0.39995 -0.39591 -0.39110 -0.38575 -0.37506 -0.37333 -0.37009 -0.34125 -0.33259 -0.32899 -0.32130 -0.31273 -0.29141 -0.26464 -0.25357 -0.24626 -0.22767 -0.21304 -0.21157 -0.20871 -0.12138 -0.08887 -0.06199 -0.05488 -0.03203 -0.02283 0.03739 0.07713 0.08350 0.08922 0.09734 0.10421 0.11454 0.12343 0.12486 0.12824 0.13783 0.14027 0.14244 0.14924 0.15294 0.17100 0.18552 0.19576 0.19989 0.20493 0.20860 0.21653 0.23567 0.24431 0.25058 0.25498 0.26577 0.27105 0.27400 0.28449 0.28950 0.29830 0.30017 0.30591 0.31171 0.31820 0.32026 0.32439 0.33206 0.33711 0.34315 0.34419 0.34849 0.35330 0.36145 0.36799 0.37546 0.37833 0.38067 0.38849 0.39418 0.40081 0.40943 0.41477 0.41923 0.42491 0.42757 0.43320 0.43839 0.44849 0.46416 0.47132 0.48479 0.50539 0.51633 0.52913 0.53919 0.55435 0.56550 0.57470 0.59246 0.60281 0.61249 0.61936 0.62675 0.63397 0.63983 0.64977 0.65334 0.66629 0.67736 0.68929 0.70669 0.73658 0.75373 0.78621 0.82985 0.85306 0.87663 0.87862 0.91143 0.92200 0.92876 0.94281 0.94984 0.96174 0.97409 0.98039 1.01563 1.02312 1.04723 1.06452 1.11598 1.12800 1.13827 1.16025 1.17525 1.20882 1.25751 1.27617 1.29519 1.34993 1.35915 1.43990 1.46402 1.48701 1.50534 22.26308 22.32718 22.45597 22.49626 22.51063 22.53780 22.55858 22.60118 22.61178 22.63548 22.65934 22.67302 22.70539 22.72909 22.76345 31.49533 31.53494 31.54175 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.012178 -0.061666 -0.001558 0.440027 -0.051171 -0.419467 0.247445 -0.399521 -0.299046 -0.478527 -0.245471 -0.221528 0.447321 -0.362428 -0.310160 -0.305835 -0.334857 -0.331306 0.257661 0.235041 0.263105 0.262561 0.231501 0.233879 0.223686 0.229371 0.273500 0.244186 0.245436 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N C C C C C C C C C C C C C C C -0.012178 -0.061666 -0.001558 0.440027 -0.051171 -0.161806 0.247445 -0.164480 -0.035941 -0.215966 -0.013971 0.012351 0.447321 -0.138742 -0.080789 -0.032335 -0.090671 -0.085870 0.00000 7.60340092e-01 1.36151947e+00 -1.33311429e-01 4.03063774e+02 7.28493660e+00 1.71063852e+02 1.44383374e-01 -5.05761538e+00 8.35915630e+01 -3.6491 -1.0426 0.0003 0.0005 0.0006 4.2628 33.8159 42.0927 48.8477 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8008 42.0783 48.8365 107.8521 139.4849 177.9993 184.6139 259.3857 266.6672 322.8543 369.0427 371.9785 421.1622 467.0489 478.8305 487.0422 513.7651 530.2312 551.5972 600.1892 618.0310 658.2505 661.5915 733.2630 744.3530 759.0834 763.8703 796.0178 825.6261 849.2561 871.6891 890.9312 891.4475 908.2886 929.1240 956.7997 962.1606 969.3745 971.5183 984.6953 993.9574 996.8990 1017.9609 1054.5868 1080.3801 1113.8771 1147.5987 1170.3356 1200.7224 1209.0251 1234.5277 1253.1048 1268.7873 1298.3511 1324.5225 1348.8701 1360.9282 1376.9821 1388.2898 1404.2147 1423.9143 1451.0656 1465.8076 1483.3881 1546.3177 1553.7714 1570.3037 1586.7792 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