Gaussian 09 GINC-KIMIK2033 CBGUSER 000220753 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.1618999999999 0 1 AuxInfo=1/0/N:16,14,15,10,11,9,17,13,7,8,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s1;s6;s2s8;s7;s7;s4s5s8;;s10s13;s11s13;s13;s3s4;s9;s10;s11;s14;s15;s16;s16;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6071.inp" -scrdir="/scratch/" chk=000220753.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 000220753 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 14 14 14 14 14 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 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 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 2 2 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 (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 1 1 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 13 13 13 14 15 16 16 16 17 2 6 7 9 6 17 12 17 12 27 28 8 10 11 9 12 18 14 19 15 20 14 15 16 21 22 23 24 25 26 1.3834 1.4029 1.4428 1.3465 1.3764 1.3557 1.3785 1.3732 1.3741 1.0025 1.0093 1.4441 1.4081 1.4048 1.4358 1.4225 1.0784 1.3931 1.0925 1.395 1.0946 1.4052 1.4037 1.4933 1.0892 1.0895 1.0984 1.0983 1.1007 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 6 12 12 12 27 1 1 3 1 1 10 6 6 9 2 2 8 7 7 14 7 7 15 4 4 5 14 14 15 10 10 13 11 11 13 13 13 13 23 23 24 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 6 7 7 9 17 17 27 28 28 3 8 8 10 11 11 9 12 12 8 18 18 14 19 19 15 20 20 5 8 8 15 16 16 13 21 21 13 22 22 23 24 25 24 25 25 4 26 26 110.007 120.4984 129.4916 108.4615 114.2498 118.2147 121.3519 120.3708 118.2773 130.0525 106.1627 123.7847 119.372 120.0875 120.5404 105.3548 116.5986 138.0464 110.0139 122.5525 127.4336 119.3983 120.4538 120.1473 119.2693 121.1735 119.5561 117.4086 119.8788 122.7125 119.2537 120.3494 120.3926 120.6909 119.3672 119.9418 120.8469 119.1651 119.988 112.3508 112.3816 110.6536 106.8864 107.1158 107.1452 127.2729 117.0316 115.6955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 2 2 7 7 2 2 6 6 1 1 17 17 6 6 17 17 12 12 27 27 28 28 1 1 3 3 1 1 11 11 1 1 10 10 6 6 12 12 6 6 9 9 7 7 19 19 7 7 20 20 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 6 6 6 6 7 7 7 7 9 9 6 6 17 17 12 12 17 17 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 9 9 3 8 3 8 10 11 10 11 8 18 1 8 4 26 5 8 3 26 4 8 4 8 9 12 9 12 14 19 14 19 15 20 15 20 2 18 2 18 4 5 4 5 13 21 13 21 13 22 13 22 10 21 10 21 11 22 11 22 23 24 25 23 24 25 -0.0031 -179.4255 -179.9644 -0.052 -0.6093 179.3031 14.1477 -165.7186 -165.1491 14.9846 0.0584 -179.881 179.6616 -0.2372 0.1992 -179.8669 179.8965 -0.107 -0.032 -179.9666 179.9598 -0.0366 0.0569 -179.9396 0.0831 -179.802 -179.9975 0.1174 -179.8962 -0.1609 -0.0306 179.7048 -179.9237 -0.3123 0.2116 179.823 -0.0887 179.847 179.7576 -0.3068 0.0649 -179.9387 -179.7693 0.2271 -0.0866 -179.9918 -179.8228 0.272 -0.2787 179.708 -179.8965 0.0903 0.0215 179.9261 -179.2251 0.6796 0.1639 -179.8228 179.4101 -0.5765 -150.5092 -29.9136 89.8176 30.2529 150.8484 -89.4203 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6874 LenP2D= 23060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.27D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00410 0.00856 0.01416 0.01544 0.01630 0.01672 0.01694 0.01749 0.01853 0.01894 0.01955 0.02006 0.02034 0.02034 0.02057 0.02072 0.02085 0.02093 0.02105 0.02116 0.02121 0.02162 0.04878 0.07167 0.07265 0.13408 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16071 0.16212 0.21994 0.22849 0.23419 0.23905 0.24441 0.24546 0.24947 0.24996 0.25003 0.25041 0.25173 0.30611 0.33209 0.33482 0.33680 0.33863 0.34076 0.34303 0.34523 0.34774 0.34891 0.35574 0.36668 0.38669 0.40167 0.40719 0.41560 0.41796 0.43753 0.44658 0.45038 0.45593 0.45923 0.46757 0.47265 0.47898 0.49139 0.50086 0.50310 0.52394 0.53289 0.55403 RFO step: Lambda=-4.44571015D-06. 1 2 3 0.00192234 0.00000260 0.00000000 0.00000225 0.00000183 0.00000183 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 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 2.66801 2.63436 2.71367 2.56034 2.59032 2.57255 2.59317 2.58642 2.59393 1.91933 1.92525 2.71106 2.67631 2.67727 2.70587 2.70531 2.05800 2.66128 2.06375 2.66427 2.06470 2.68148 2.67873 2.86994 2.07256 2.07258 2.08647 2.08663 2.09297 2.06765 1.93155 2.07505 2.27659 1.85196 1.96906 2.05913 2.13012 2.05449 2.09857 2.23989 1.85937 2.18392 2.07959 2.10579 2.09780 1.83915 2.02630 2.41773 1.94274 2.06660 2.27384 2.08496 2.08098 2.11724 2.08016 2.08681 2.11620 2.03887 2.09041 2.15391 2.05394 2.11363 2.11548 2.12277 2.07641 2.08400 2.12673 2.07298 2.08348 1.94594 1.94591 1.93879 1.88606 1.87183 1.87182 2.23754 2.02740 2.01824 0.00101 -3.13858 3.13922 -0.00024 -0.00468 3.13904 -0.01186 3.13309 3.13220 -0.00604 -0.00139 3.14106 -3.13886 0.00023 -0.00097 3.14032 -3.14034 0.00094 0.00040 -3.14089 3.14068 -0.00058 -0.00081 3.14111 -0.00058 3.14050 -3.14012 0.00095 -3.13985 -0.00187 -0.00159 3.13638 3.13962 0.00263 0.00142 -3.13558 0.00125 -3.14133 -3.13964 0.00097 -0.00153 3.13973 3.13931 -0.00262 -0.00218 3.13876 -3.14008 0.00086 0.00255 -3.13771 3.13947 -0.00079 0.00593 -3.13502 -3.11811 0.02413 -0.00612 3.13413 3.11789 -0.02504 -2.63596 -0.52624 1.56048 0.52381 2.63353 -1.56293 -0.00091 0.00012 -0.00006 -0.00041 -0.00016 -0.00015 0.00016 0.00019 -0.00001 0.00022 0.00003 -0.00031 -0.00009 -0.00008 0.00040 -0.00008 0.00004 0.00024 0.00004 0.00022 0.00000 0.00017 0.00023 -0.00003 0.00003 0.00001 0.00010 0.00011 0.00011 -0.00003 0.00044 -0.00007 -0.00037 -0.00012 0.00006 -0.00015 -0.00003 0.00016 -0.00014 0.00023 -0.00026 0.00003 -0.00006 -0.00008 0.00015 -0.00016 0.00009 0.00007 0.00010 0.00021 -0.00032 -0.00002 0.00004 -0.00003 -0.00002 0.00011 -0.00009 0.00012 -0.00002 -0.00009 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00006 0.00003 0.00003 0.00006 0.00006 0.00005 -0.00007 -0.00006 -0.00006 0.00000 0.00004 -0.00004 -0.00004 -0.00005 0.00003 0.00000 0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00007 0.00002 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00001 -0.00005 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00115 0.00026 0.00036 -0.00038 -0.00028 -0.00037 -0.00006 0.00020 0.00001 0.00016 -0.00006 0.00038 -0.00018 -0.00013 0.00045 -0.00022 0.00005 0.00042 0.00004 0.00043 -0.00005 0.00017 0.00015 0.00012 -0.00008 -0.00009 0.00005 0.00005 0.00009 -0.00007 -0.00005 0.00049 -0.00045 0.00082 -0.00004 -0.00040 -0.00026 0.00091 -0.00065 0.00055 -0.00024 -0.00031 -0.00002 0.00007 -0.00005 0.00004 0.00027 -0.00030 -0.00056 0.00170 -0.00114 0.00008 0.00012 -0.00020 0.00019 0.00029 -0.00049 0.00021 -0.00001 -0.00020 -0.00002 0.00001 0.00001 -0.00004 0.00016 -0.00013 -0.00016 0.00023 -0.00007 0.00050 0.00054 0.00032 -0.00066 -0.00040 -0.00039 0.00048 -0.00016 -0.00032 -0.00060 -0.00057 0.00071 0.00020 0.00070 0.00019 0.00504 0.00499 0.00506 0.00501 0.00077 0.00019 -0.00036 0.00024 -0.00008 0.00022 -0.00002 0.00000 -0.00004 -0.00033 -0.00002 -0.00004 -0.00002 -0.00004 0.00026 0.00021 -0.00024 -0.00028 0.00012 -0.00013 0.00017 -0.00008 0.00016 0.00019 0.00011 0.00015 -0.00065 0.00002 -0.00059 0.00008 0.00014 0.00016 0.00008 0.00010 -0.00040 -0.00017 -0.00014 0.00008 -0.00018 -0.00051 -0.00022 -0.00055 0.00033 0.00010 0.00036 0.00014 -0.00004 0.00030 -0.00007 0.00026 0.00002 -0.00010 -0.00002 0.00005 -0.00007 0.00002 -0.00147 0.00013 -0.00028 -0.00061 -0.00003 -0.00008 0.00056 0.00036 -0.00001 0.00024 0.00002 -0.00079 -0.00018 -0.00021 0.00080 -0.00014 -0.00002 0.00004 0.00009 -0.00001 0.00005 0.00014 0.00030 -0.00057 0.00009 0.00004 0.00025 0.00026 0.00022 0.00009 0.00138 -0.00024 -0.00114 -0.00097 0.00043 -0.00004 -0.00003 0.00066 -0.00063 0.00066 -0.00068 0.00003 -0.00021 -0.00038 0.00059 -0.00036 0.00010 0.00026 0.00064 0.00083 -0.00146 -0.00019 0.00036 -0.00017 -0.00024 0.00074 -0.00049 0.00040 0.00000 -0.00040 0.00034 -0.00022 -0.00012 -0.00027 0.00010 0.00017 -0.00023 -0.00001 0.00024 0.00008 0.00004 0.00009 -0.00013 -0.00005 -0.00005 -0.00051 0.00051 0.00001 0.00033 -0.00111 0.00014 -0.00091 0.00180 0.00074 -0.00212 -0.00249 -0.00389 -0.00426 0.00040 -0.00020 -0.00128 -0.00005 0.00018 0.00023 -0.00068 0.00002 -0.00017 -0.00023 0.00054 -0.00018 0.00037 -0.00035 0.00110 0.00093 0.00009 -0.00008 -0.00036 -0.00042 0.00001 -0.00005 0.00038 0.00020 0.00000 -0.00018 -0.00095 -0.00025 -0.00072 -0.00003 0.00009 0.00083 -0.00015 0.00059 -0.00010 -0.00058 -0.00003 -0.00051 0.00006 -0.00040 0.00025 -0.00021 0.00016 0.00064 0.00020 0.00068 -0.00014 0.00032 -0.00019 0.00028 -0.00072 -0.00080 -0.00077 -0.00068 -0.00076 -0.00073 -0.00262 0.00038 0.00008 -0.00099 -0.00031 -0.00045 0.00051 0.00056 0.00001 0.00041 -0.00004 -0.00040 -0.00037 -0.00034 0.00125 -0.00036 0.00003 0.00045 0.00013 0.00042 0.00000 0.00031 0.00046 -0.00044 0.00000 -0.00005 0.00030 0.00031 0.00030 0.00002 0.00133 0.00026 -0.00159 -0.00016 0.00038 -0.00044 -0.00029 0.00157 -0.00128 0.00121 -0.00093 -0.00028 -0.00023 -0.00031 0.00054 -0.00033 0.00037 -0.00005 0.00008 0.00253 -0.00261 -0.00011 0.00048 -0.00037 -0.00005 0.00103 -0.00098 0.00061 -0.00001 -0.00060 0.00032 -0.00021 -0.00011 -0.00031 0.00026 0.00004 -0.00039 0.00022 0.00017 0.00058 0.00058 0.00041 -0.00079 -0.00045 -0.00044 -0.00003 0.00035 -0.00032 -0.00026 -0.00169 0.00085 -0.00072 0.00250 0.00093 0.00293 0.00250 0.00117 0.00075 0.00117 -0.00001 -0.00164 0.00020 0.00010 0.00045 -0.00070 0.00002 -0.00021 -0.00056 0.00052 -0.00022 0.00035 -0.00039 0.00135 0.00114 -0.00015 -0.00036 -0.00023 -0.00055 0.00019 -0.00013 0.00054 0.00040 0.00011 -0.00003 -0.00160 -0.00024 -0.00131 0.00004 0.00024 0.00100 -0.00007 0.00069 -0.00050 -0.00075 -0.00017 -0.00043 -0.00012 -0.00091 0.00003 -0.00076 0.00049 0.00074 0.00056 0.00082 -0.00018 0.00062 -0.00026 0.00054 -0.00070 -0.00090 -0.00079 -0.00062 -0.00082 -0.00071 2.66539 2.63475 2.71374 2.55935 2.59001 2.57209 2.59368 2.58698 2.59394 1.91974 1.92520 2.71065 2.67594 2.67693 2.70712 2.70495 2.05804 2.66173 2.06388 2.66469 2.06471 2.68179 2.67919 2.86949 2.07256 2.07253 2.08677 2.08694 2.09327 2.06767 1.93288 2.07530 2.27500 1.85181 1.96945 2.05870 2.12984 2.05606 2.09729 2.24110 1.85845 2.18364 2.07936 2.10549 2.09834 1.83883 2.02667 2.41768 1.94281 2.06913 2.27124 2.08485 2.08147 2.11687 2.08011 2.08784 2.11522 2.03948 2.09040 2.15331 2.05425 2.11342 2.11537 2.12246 2.07668 2.08404 2.12634 2.07320 2.08365 1.94652 1.94650 1.93920 1.88527 1.87137 1.87138 2.23752 2.02775 2.01792 0.00074 -3.14027 3.14007 -0.00096 -0.00219 3.13997 -0.00893 3.13559 3.13337 -0.00529 -0.00022 3.14104 -3.14050 0.00042 -0.00087 3.14078 -3.14103 0.00096 0.00019 -3.14145 3.14120 -0.00081 -0.00046 3.14072 0.00078 -3.14154 -3.14027 0.00059 -3.14008 -0.00242 -0.00141 3.13625 3.14016 0.00302 0.00153 -3.13561 -0.00035 -3.14157 -3.14095 0.00101 -0.00129 3.14073 3.13924 -0.00193 -0.00268 3.13801 -3.14026 0.00043 0.00243 -3.13862 3.13950 -0.00155 0.00642 -3.13427 -3.11754 0.02496 -0.00630 3.13475 3.11764 -0.02450 -2.63665 -0.52714 1.55969 0.52319 2.63271 -1.56365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000911 0.000133 0.007622 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.367842e-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 1 1 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 10 10 11 11 13 13 13 14 15 16 16 16 17 2 6 7 9 6 17 12 17 12 27 28 8 10 11 9 12 18 14 19 15 20 14 15 16 21 22 23 24 25 26 1.4119 1.394 1.436 1.3549 1.3707 1.3613 1.3722 1.3687 1.3727 1.0157 1.0188 1.4346 1.4162 1.4167 1.4319 1.4316 1.089 1.4083 1.0921 1.4099 1.0926 1.419 1.4175 1.5187 1.0967 1.0968 1.1041 1.1042 1.1076 1.0942 -DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0 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 2 2 6 1 6 12 12 12 27 1 1 3 1 1 10 6 6 9 2 2 8 7 7 14 7 7 15 4 4 5 14 14 15 10 10 13 11 11 13 13 13 13 23 23 24 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 6 7 7 9 17 17 27 28 28 3 8 8 10 11 11 9 12 12 8 18 18 14 19 19 15 20 20 5 8 8 15 16 16 13 21 21 13 22 22 23 24 25 24 25 25 4 26 26 110.6696 118.8914 130.4389 106.1097 112.8191 117.9796 122.0471 117.7136 120.2393 128.3363 106.5342 125.1293 119.1515 120.6532 120.195 105.3758 116.0984 138.5259 111.3106 118.4077 130.2816 119.4592 119.2316 121.3088 119.1847 119.5655 121.2493 116.8185 119.7717 123.4098 117.6819 121.1021 121.2082 121.6258 118.9697 119.4044 121.8524 118.7729 119.3746 111.4944 111.4927 111.0845 108.0634 107.2477 107.2472 128.2018 116.1616 115.6366 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 7 2 2 7 7 2 2 6 6 1 1 17 17 6 6 17 17 12 12 27 27 28 28 1 1 3 3 1 1 11 11 1 1 10 10 6 6 12 12 6 6 9 9 7 7 19 19 7 7 20 20 15 15 16 16 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 6 6 6 6 7 7 7 7 9 9 6 6 17 17 12 12 17 17 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 9 9 3 8 3 8 10 11 10 11 8 18 1 8 4 26 5 8 3 26 4 8 4 8 9 12 9 12 14 19 14 19 15 20 15 20 2 18 2 18 4 5 4 5 13 21 13 21 13 22 13 22 10 21 10 21 11 22 11 22 23 24 25 23 24 0.0577 -179.8273 179.8638 -0.0139 -0.2684 179.8539 -0.6794 179.5127 179.4619 -0.346 -0.0796 179.9693 -179.8436 0.0131 -0.0558 179.9272 -179.9282 0.0539 0.0231 -179.96 179.9479 -0.0334 -0.0463 179.9724 -0.033 -180.0626 -179.9157 0.0547 -179.9001 -0.1073 -0.0913 179.7015 179.8871 0.1504 0.0812 -179.6555 0.0717 -179.9847 -179.8881 0.0554 -0.0877 179.8931 179.8692 -0.15 -0.1252 179.8379 -179.9136 0.0495 0.1462 -179.7775 179.8782 -0.0454 0.3397 -179.6232 -178.6543 1.3828 -0.3508 179.5724 178.6421 -1.4347 -151.0292 -30.1512 89.4089 30.0123 150.8904 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1618999999999 AuxInfo=1/0/N:16,14,15,10,11,9,17,13,7,8,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s1;s6;s2s8;s7;s7;s4s5s8;;s10s13;s11s13;s13;s3s4;s9;s10;s11;s14;s15;s16;s16;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.383421 0.000000 2.519458 3.628649 0.000000 4.138467 4.623277 2.445112 0.000000 4.730504 4.498414 4.221541 2.352087 0.000000 1.402910 2.282554 1.376383 2.757418 3.727597 0.000000 1.442847 2.453920 3.206778 5.295899 6.147250 2.573827 0.000000 2.276277 2.279875 2.488038 2.424313 2.454407 1.444086 3.696504 0.000000 2.215106 1.346504 3.619316 3.838943 3.238767 2.290167 3.579745 1.435771 0.000000 2.461185 2.851402 4.575199 6.545557 7.109107 3.794839 1.408076 4.680258 4.171656 0.000000 2.467274 3.718132 3.076695 5.462634 6.777136 3.056870 1.404777 4.427752 4.671011 2.442608 0.000000 3.601298 3.693254 2.849217 1.378499 1.374095 2.438890 4.959130 1.422452 2.668800 6.041908 5.470020 0.000000 4.244411 5.083486 5.469226 7.826200 8.924275 5.253522 2.801588 6.484271 6.326454 2.431790 2.433979 7.688253 0.000000 3.734195 4.239192 5.533083 7.698768 8.443852 4.977554 2.418538 5.997766 5.559922 1.393127 2.805767 7.321742 1.405164 0.000000 3.738247 4.860566 4.386023 6.809961 8.169452 4.445354 2.415668 5.805071 5.941623 2.802305 1.394954 6.861902 1.403694 2.423344 0.000000 5.737645 6.544529 6.838356 9.237447 10.409233 6.721689 4.294828 7.973736 7.806942 3.797941 3.800136 9.159913 1.493299 2.514932 2.514211 0.000000 3.657648 4.524690 1.355700 1.373223 3.602981 2.294583 4.531002 2.736447 4.127502 5.877278 4.413221 2.361339 6.814206 6.879815 5.690812 8.162109 0.000000 3.244372 2.130372 4.635467 4.471455 3.268178 3.343049 4.540748 2.259753 1.078352 4.942088 5.700707 3.150523 7.213819 6.327856 6.932921 8.672700 4.992233 0.000000 2.688085 2.518503 5.084480 6.762154 6.962747 4.070325 2.176158 4.643537 3.831141 1.092514 3.433477 6.052813 3.421425 2.159438 3.894816 4.673207 6.296278 4.411326 0.000000 2.712720 4.071526 2.352007 4.767359 6.361116 2.768804 2.182563 4.195367 4.761086 3.440783 1.094639 5.007460 3.420704 3.900341 2.156517 4.669903 3.597410 5.829379 4.347002 0.000000 4.607214 4.879297 6.562007 8.655800 9.239291 5.915894 3.404613 6.822944 6.218216 2.148366 3.894977 8.186959 2.165340 1.089212 3.412392 2.725268 7.897958 6.869420 2.475978 4.989552 0.000000 4.612499 5.820092 4.773295 7.206790 8.787895 5.104582 3.400719 6.518465 6.817395 3.891824 2.148089 7.442727 2.164770 3.413229 1.089526 2.725623 5.978466 7.840317 4.984336 2.465870 4.316579 0.000000 6.243334 7.157487 7.060130 9.488203 10.814529 7.102388 4.823686 8.415901 8.371610 4.561888 4.064693 9.527562 2.164255 3.393615 2.691380 1.098424 8.340301 9.280138 5.509309 4.759861 3.718841 2.495885 0.000000 6.241645 6.864179 7.623973 9.970502 10.966959 7.354866 4.824736 8.513769 8.178734 4.062694 4.564719 9.773561 2.164542 2.690573 3.393867 1.098308 8.968677 8.960222 4.764682 5.508809 2.492610 3.721078 1.764563 0.000000 6.204321 7.038361 7.179808 9.576279 10.807198 7.131137 4.788346 8.397891 8.275455 4.287999 4.289021 9.548246 2.144991 3.039615 3.036196 1.100699 8.474438 9.149332 5.120861 5.114008 3.152653 3.147696 1.769102 1.769344 0.000000 4.593560 5.568763 2.101880 2.102367 4.453560 3.298656 5.275119 3.840164 5.229555 6.650961 4.898180 3.339385 7.276487 7.524391 6.044082 8.526750 1.104211 6.094123 7.176374 3.946799 8.574173 6.142172 8.598494 9.410079 8.787530 0.000000 4.864353 4.342650 4.850530 3.275374 1.002495 4.104543 6.307097 2.686110 3.002282 7.110427 7.110009 2.080039 9.108619 8.485122 8.485807 10.601742 4.432008 2.709483 6.815443 6.829139 9.194399 9.194602 11.073348 11.073124 11.024000 5.356798 0.000000 5.627520 5.486664 4.778958 2.543569 1.009301 4.514710 7.016419 3.363653 4.244103 8.038737 7.538267 2.075865 9.761443 9.351909 8.929723 11.235101 3.909811 4.256885 7.936281 7.022396 10.176745 9.476200 11.597198 11.836990 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6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15924 0.83091 0.83252 0.74797 0.99590 0.92468 1.13711 0.15294 0.07083 0.40604 1.15997 0.83011 0.90549 0.80242 1.03037 0.92346 0.89374 0.07356 0.09338 0.28948 1.15971 0.83034 0.88226 0.74957 1.07762 0.97419 0.88743 0.14730 0.03973 0.30971 1.15973 0.83039 0.88391 0.73359 1.09677 0.94518 0.89277 0.22249 -0.00105 0.31818 1.15904 0.83134 0.82158 0.72780 0.97276 0.99293 1.19857 0.19965 0.17884 0.53137 1.17430 0.81410 0.76396 0.29940 0.85880 0.88834 0.83163 0.05757 -0.01147 0.20104 1.17434 0.81408 0.76455 0.29775 0.79046 0.95368 0.84744 -0.09241 -0.16280 0.17749 1.17419 0.81400 0.74593 0.43666 0.90664 0.90352 0.85719 -0.05916 -0.06354 0.26517 1.17429 0.81414 0.75859 0.53575 0.86169 0.94713 0.81700 0.12754 0.14380 0.23693 1.17433 0.81404 0.75131 0.54214 0.92311 0.93778 0.77477 0.06595 0.18845 0.22807 1.17432 0.81403 0.75230 0.54593 0.95062 0.91859 0.77062 0.07249 0.12068 0.22822 1.17443 0.81407 0.77684 0.25444 0.88610 0.88662 0.76824 0.06286 0.02024 0.17690 1.17438 0.81403 0.76048 0.36132 0.91178 0.91394 0.76766 -0.13283 -0.22625 0.17667 1.17436 0.81403 0.75127 0.54240 0.93026 0.92056 0.77989 0.13069 0.09975 0.24178 1.17436 0.81401 0.75060 0.55339 0.92287 0.92805 0.77998 0.07518 0.17114 0.24091 1.17416 0.81431 0.72452 0.72250 0.88616 0.93562 0.92890 0.15125 0.24974 0.23537 1.17448 0.81420 0.78315 0.47251 0.84073 0.96078 0.74849 0.20786 0.14002 0.20983 0.51739 0.22052 0.51138 0.20968 0.50654 0.19146 0.51908 0.24213 0.51884 0.24276 0.51261 0.26031 0.51273 0.26124 0.50949 0.25314 0.51088 0.24641 0.50024 0.17729 0.48995 0.17273 1.4470 1.9655 -0.0805 2.4420 -69.0147 -94.6030 -103.0421 13.9875 0.8402 -2.1070 19.8719 -5.7164 -14.1555 13.9875 0.8402 -2.1070 67.3155 2.8563 -2.9002 9.8624 63.4244 -4.7152 2.8303 -0.2882 -0.5039 5.6510 -4524.8685 -950.6678 -133.1826 294.4388 -0.2692 29.5763 14.9066 -16.1400 32.7232 -997.1390 -1009.5049 -203.1423 -5.7798 -6.7877 -3.5082 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 0 214.1618999999999 AuxInfo=1/0/N:16,14,15,10,11,9,17,13,7,8,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s1;s6;s2s8;s7;s7;s4s5s8;;s10s13;s11s13;s13;s3s4;s9;s10;s11;s14;s15;s16;s16;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.411852 0.000000 2.488535 3.641921 0.000000 4.120941 4.646289 2.455819 0.000000 4.736457 4.539283 4.228279 2.338136 0.000000 1.394044 2.307843 1.370736 2.745805 3.724144 0.000000 1.436012 2.452462 3.175783 5.278094 6.147182 2.569525 0.000000 2.267121 2.301318 2.490024 2.425576 2.469340 1.434629 3.683176 0.000000 2.211462 1.354872 3.610308 3.837525 3.266225 2.279868 3.564631 1.431883 0.000000 2.459516 2.808067 4.571904 6.548487 7.117134 3.802849 1.416240 4.668697 4.140275 0.000000 2.478672 3.754295 3.037216 5.446982 6.789589 3.066625 1.416749 4.436124 4.686666 2.455848 0.000000 3.596134 3.723846 2.857901 1.372247 1.372651 2.431993 4.950545 1.431587 2.677961 6.043848 5.473827 0.000000 4.284898 5.108806 5.496237 7.865254 8.974102 5.304494 2.848981 6.521257 6.351689 2.468300 2.471132 7.732478 0.000000 3.746846 4.216337 5.542878 7.717350 8.467192 5.001409 2.439425 6.002872 5.546182 1.408288 2.821390 7.339525 1.418979 0.000000 3.758645 4.889977 4.379354 6.819277 8.197584 4.473620 2.437811 5.826094 5.960548 2.816539 1.409873 6.883665 1.417524 2.427292 0.000000 5.803388 6.590544 6.897100 9.307104 10.485747 6.800690 4.367505 8.037116 7.855230 3.860297 3.863305 9.232048 1.518706 2.558588 2.558670 0.000000 3.626371 4.535035 1.361332 1.368674 3.585959 2.275856 4.503671 2.725430 4.110904 5.877180 4.381104 2.349178 6.847922 6.895725 5.690593 8.228887 0.000000 3.238073 2.103721 4.653759 4.519635 3.358029 3.351779 4.512309 2.291888 1.089049 4.874282 5.714268 3.210770 7.212391 6.275709 6.941082 8.690257 5.015360 0.000000 2.666122 2.421611 5.070037 6.748537 6.948959 4.056921 2.170021 4.605517 3.763707 1.092089 3.439245 6.033053 3.461624 2.185030 3.908541 4.742371 6.282514 4.293816 0.000000 2.703062 4.106273 2.265698 4.720744 6.350334 2.751950 2.174509 4.186555 4.767493 3.441950 1.092593 4.987523 3.463503 3.913933 2.186258 4.743860 3.526061 5.847471 4.334353 0.000000 4.621158 4.840709 6.583300 8.683059 9.263826 5.943371 3.428737 6.826799 6.195336 2.163867 3.918103 8.207561 2.178193 1.096750 3.425004 2.763702 7.925959 6.795875 2.507141 5.010612 0.000000 4.638201 5.864591 4.765496 7.215721 8.819792 5.136837 3.426658 6.547347 6.848454 3.913261 2.163151 7.468408 2.176573 3.425054 1.096764 2.763953 5.976289 7.867475 5.005215 2.504734 4.337321 0.000000 6.301947 7.229161 7.060680 9.506189 10.869498 7.152879 4.887196 8.465779 8.433639 4.617090 4.117202 9.570723 2.180445 3.430939 2.726153 1.104113 8.342624 9.328422 5.571615 4.827543 3.757538 2.522867 0.000000 6.295823 6.908732 7.638090 9.998083 11.019640 7.404861 4.886879 8.555260 8.221883 4.114519 4.619702 9.816000 2.180487 2.725559 3.430120 1.104195 8.986220 8.973661 4.827127 5.572862 2.522681 3.756813 1.787276 0.000000 6.273922 7.042200 7.336035 9.732388 10.915872 7.255967 4.865080 8.483220 8.298556 4.354359 4.357968 9.667515 2.177924 3.088924 3.090189 1.107551 8.651205 9.121126 5.193965 5.196503 3.198491 3.201061 1.780702 1.780762 0.000000 4.547988 5.566359 2.088986 2.089570 4.426851 3.268738 5.233140 3.819269 5.202318 6.642116 4.841312 3.318442 7.295817 7.531349 6.023486 8.581503 1.094155 6.108202 7.157784 3.845087 8.597610 6.115227 8.570905 9.407142 8.983318 0.000000 4.898715 4.402165 4.879185 3.279309 1.015666 4.125592 6.334704 2.720442 3.051864 7.137665 7.156549 2.096489 9.183594 8.528393 8.544603 10.702004 4.434949 2.815889 6.815442 6.856186 9.233603 9.260272 11.167380 11.157254 11.131207 5.348821 0.000000 5.615010 5.525483 4.749519 2.486587 1.018797 4.486595 6.994711 3.367325 4.275100 8.035980 7.515825 2.054951 9.787015 9.361199 8.924579 11.286955 3.849933 4.365645 7.921647 6.968557 10.193575 9.467897 11.614467 11.863863 11.711742 4.493674 1.764018 0.000000 1.4322731 0.2424918 0.2076561 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6868 LenP2D= 23022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.32D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -736.415446989594 -736.433448328748 -0.018001339154 -736.602126619780 -0.168678291033 -736.613969218646 -0.011842598866 -736.663394566798 -0.049425348152 -736.667762146617 -0.004367579819 -736.668199773938 -0.000437627320 -736.668245360694 -0.000045586756 -736.668251950967 -0.000006590273 -736.668228315549 0.000023635417 -736.668228209911 0.000000105639 -736.668228538029 -0.000000328118 -736.668228580064 -0.000000042035 -736.668228595670 -0.000000015606 -736.668228596888 -0.000000001217 -736.668228597003 -0.000000000115 -736.668228596988 0.000000000015 -736.668228597 17 7.334680527570e+02 -3.900365235707e+03 1.337196759350e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.69286037e-01 7.73300578e-01 -3.16794439e-02 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005814219 -0.016100237 0.000661221 -0.010242828 0.023394066 -0.000862230 -0.011372476 0.004151485 0.000402838 0.001521696 0.002176950 0.000063621 -0.005213739 -0.004982221 -0.000009139 0.011866537 -0.004690925 0.000469284 0.012760477 0.005843552 -0.000661496 -0.012024939 -0.000560918 0.000018396 0.003736438 -0.018320272 -0.000349469 0.008499994 0.009907181 -0.002059442 0.010286283 -0.009896591 0.002975462 0.005448296 -0.010395896 0.000047517 -0.007057518 -0.001145069 0.001612491 -0.002185693 0.001317085 -0.000173190 -0.001166619 -0.001829871 0.000284000 -0.012016870 -0.002636835 -0.000174711 0.005647091 0.002214650 -0.000181658 -0.001787271 0.009351696 0.000051512 0.002861712 -0.000675562 0.000613657 0.001725756 0.003052620 -0.001505272 -0.003397470 0.002974449 -0.000678234 -0.001901865 -0.003669620 0.001322089 0.000022350 -0.003658073 0.002049756 -0.001670865 0.003952531 0.000061571 -0.002588794 -0.001608895 -0.003983770 -0.001176096 0.006705886 0.000006354 -0.000970775 0.013070979 0.000033196 0.004582969 -0.007942144 -0.000034356 0.023394066 0.006270551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -736.672703900167 -736.673117716774 -0.000413816608 -736.673118444557 -0.000000727783 -736.673119095093 -0.000000650535 -736.673082496778 0.000036598315 -736.673082373050 0.000000123728 -736.673082677646 -0.000000304596 -736.673082757627 -0.000000079980 -736.673082777437 -0.000000019811 -736.673082778080 -0.000000000642 -736.673082778115 -0.000000000035 -736.673082778106 0.000000000009 -736.673082778 12 7.332109331687e+02 -3.894249356535e+03 1.334308515129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 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 -14.089241 -14.040569 -14.038729 -14.007210 -14.003162 -10.008808 -9.984499 -9.968091 -9.950703 -9.945753 -9.931906 -9.912106 -9.901746 -9.901312 -9.900294 -9.898656 -9.890029 -0.979055 -0.916204 -0.869483 -0.810231 -0.798849 -0.760422 -0.732142 -0.692816 -0.672986 -0.633889 -0.619049 -0.598136 -0.567936 -0.545895 -0.536217 -0.520104 -0.498598 -0.468046 -0.460839 -0.437704 -0.428140 -0.414980 -0.413042 -0.396154 -0.387578 -0.379022 -0.378413 -0.369171 -0.368900 -0.336661 -0.325166 -0.317408 -0.313627 -0.296995 -0.264518 -0.260690 -0.256765 -0.242919 -0.222987 -0.215546 -0.212548 -0.193703 -0.080519 -0.053897 -0.036208 -0.024369 0.004603 0.036783 0.083156 0.091797 0.093121 0.098808 0.102721 0.108533 0.115905 0.128455 0.139647 0.144332 0.158002 0.159041 0.164031 0.170636 0.177955 0.187799 0.196343 0.200711 0.213307 0.228896 0.229964 0.235570 0.241752 0.247309 0.251045 0.259920 0.266753 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15.956086 15.953497 15.951415 15.956461 15.954171 15.954822 15.954777 15.953879 15.956134 1.883781 1.846641 1.953986 1.955738 1.890309 1.686899 1.903195 1.633377 1.610710 1.605702 1.772625 1.665902 1.570627 1.567221 1.542312 1.466524 1.422620 1.717147 1.659906 1.415788 1.164777 1.420046 1.349668 1.462608 1.498475 1.278429 1.323326 1.128154 1.044452 1.181452 1.361936 1.069304 1.504788 1.367591 1.365679 1.986925 1.513393 1.986347 1.141405 1.613589 1.904576 1.479564 1.784798 1.786444 1.393806 1.679865 1.911209 1.324050 2.160843 1.819343 1.651781 1.574604 1.103170 1.747902 1.307738 1.673351 1.866291 1.135359 1.459205 1.538812 1.538107 1.185191 1.428631 1.151142 1.411607 1.686949 1.355163 1.299381 1.349561 1.247897 1.939952 1.478277 1.434846 1.642118 1.404194 1.491813 1.472757 1.337807 1.328284 1.786188 1.739904 1.410387 1.351454 1.304119 1.376089 1.892091 2.225730 1.403074 2.061084 2.292784 2.175154 2.038129 1.844065 1.865248 1.738768 2.138580 1.830104 2.074921 1.553862 2.391445 2.657978 2.299885 2.849434 1.610280 1.757907 1.981484 1.749441 2.164120 3.265220 2.030225 2.772407 2.770394 2.069422 2.839159 2.906624 2.779999 2.542791 2.175094 2.153549 2.117412 2.408231 2.068052 2.407994 2.326543 2.465017 2.347977 2.526620 2.621630 2.375996 2.758353 2.994833 3.078657 2.763052 2.881852 2.732510 2.880683 2.878860 2.759422 2.769306 2.969474 2.797924 2.731504 2.780868 2.790994 2.898386 2.787597 2.769570 2.848451 2.720826 2.571251 3.206210 3.065452 3.119568 3.531420 3.971895 3.513452 3.763840 3.740248 57.410158 57.411303 57.397327 57.410309 57.408052 57.401957 57.407907 57.400104 57.383750 57.392133 57.397255 57.382995 80.071296 80.087007 80.053532 80.072489 80.068943 7.332109331688D+02 PT1156.900S Tue Dec 5 11:49:09 2017 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.258142 -0.001992 -0.057864 -0.081954 -0.613886 0.122322 0.435434 0.019391 -0.416857 -0.399944 -0.347804 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0.33348 1.02541 0.45806 0.14717 0.00494 -1.37424 -0.15211 0.19991 -0.69070 0.09080 -0.39930 0.56082 0.10399 0.07859 -0.25251 0.08271 -0.03401 -0.46286 0.29979 -0.49688 0.01066 0.08996 -0.07008 0.00648 0.19584 -0.26385 -0.20877 -0.04199 -0.40094 -0.12443 0.02912 0.21766 -0.01331 0.00587 -0.03509 -0.03448 -0.05708 -0.01261 0.01666 0.01158 0.00235 -0.01510 0.00079 0.00010 -0.01879 -0.00359 0.01187 0.00259 0.01481 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15925 0.83091 0.83237 0.75157 0.99706 0.92485 1.13209 0.14623 0.08437 0.40117 1.16008 0.83000 0.91317 0.81929 1.02412 0.89619 0.89561 0.07705 0.09729 0.29400 1.15974 0.83029 0.88455 0.75854 1.07143 0.97240 0.89092 0.15160 0.04205 0.30596 1.15972 0.83039 0.88413 0.73062 1.09461 0.94839 0.89760 0.22196 -0.00013 0.31463 1.15906 0.83133 0.82121 0.73627 0.96908 0.99198 1.19255 0.20082 0.19014 0.52351 1.17428 0.81408 0.76573 0.28393 0.86430 0.89206 0.83311 0.05725 -0.02220 0.19632 1.17435 0.81408 0.76384 0.31344 0.79262 0.95637 0.83548 -0.09092 -0.17287 0.20746 1.17418 0.81400 0.74558 0.43106 0.90542 0.90140 0.86415 -0.05966 -0.06913 0.25891 1.17432 0.81412 0.75936 0.54736 0.85889 0.94671 0.81076 0.11852 0.14997 0.23591 1.17435 0.81405 0.75066 0.55248 0.91610 0.94369 0.76578 0.05951 0.18894 0.23571 1.17434 0.81404 0.75166 0.55798 0.94680 0.92194 0.75982 0.06761 0.12015 0.23580 1.17443 0.81405 0.77757 0.25529 0.88593 0.88622 0.76779 0.05945 0.02137 0.17575 1.17442 0.81406 0.75850 0.38950 0.90100 0.91373 0.75630 -0.12794 -0.23993 0.20408 1.17439 0.81405 0.75065 0.55643 0.92361 0.92254 0.76592 0.12722 0.08451 0.25250 1.17439 0.81403 0.75017 0.56595 0.91596 0.93071 0.76574 0.06985 0.15883 0.25187 1.17419 0.81433 0.72345 0.73016 0.87441 0.93221 0.92461 0.15334 0.24949 0.23383 1.17447 0.81418 0.78427 0.46666 0.84319 0.96337 0.74797 0.20811 0.14782 0.20834 0.51295 0.22590 0.51093 0.20606 0.50616 0.18056 0.51613 0.25285 0.51598 0.25367 0.51019 0.26447 0.51019 0.26559 0.50692 0.25729 0.51559 0.23724 0.49261 0.18072 0.48513 0.17555 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.259867 -0.006807 -0.067487 -0.081914 -0.615950 0.141136 0.406143 0.034076 -0.415920 -0.401267 -0.350154 0.182137 0.456268 -0.371827 -0.397496 -0.810021 -0.358374 0.261153 0.283011 0.313286 0.231021 0.230351 0.225337 0.224227 0.235790 0.247163 0.326671 0.339315 0.00000 7.52791787e-01 7.67502537e-01 -1.00376526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9134 1.9508 -0.2551 2.7444 -68.6769 -94.0027 -103.8371 13.5544 -0.7055 -0.7696 20.1620 -5.1638 -14.9982 13.5544 -0.7055 -0.7696 71.2884 4.0475 -2.9653 9.7990 61.7372 -8.0486 4.7725 -0.0998 -0.2270 -0.2873 -4554.9608 -948.2095 -127.3835 278.3689 -44.1249 27.8140 32.6642 -31.4285 51.9708 -1003.2102 -1022.7929 -206.5173 4.5931 -19.4969 -6.2379 0 -736.6730828 6.558E-9 2.685E-4 14.9899811,-3.8391893,-11.1507918,10.0774008,-0.524536,-0.5721948 C01[X(C12H11N5)] 0.7527918 0.7675025 -0.1003765 @ 0.000602685 0.001352651 -0.000198623 -0.000067948 -0.000817205 -0.000053777 0.000257997 0.000137463 -0.000036776 0.000210377 -0.000117844 0.000028443 -0.000191592 -0.000318979 0.000058444 -0.000049141 -0.000435390 0.000162260 -0.000210705 -0.000114270 0.000087594 0.000198074 -0.000482508 -0.000012358 -0.001029157 0.000392902 0.000103682 0.000396104 -0.000035500 -0.000021329 0.000429152 0.000201518 -0.000022253 -0.000076749 0.000164705 -0.000119869 -0.000193962 0.000001519 -0.000003832 -0.000181941 0.000135828 -0.000041952 -0.000064854 -0.000276595 0.000069024 0.000311931 0.000064822 -0.000020106 -0.000395990 -0.000047305 0.000025488 0.000242189 -0.000088473 0.000026005 -0.000020364 0.000047301 -0.000000515 -0.000072788 -0.000067270 0.000012943 -0.000030786 0.000014564 0.000028244 -0.000003780 -0.000015817 -0.000025054 -0.000083152 -0.000079636 0.000042911 -0.000109432 0.000038718 0.000047339 -0.000086214 -0.000021736 -0.000080685 0.000039836 0.000032368 -0.000029429 0.000068039 0.000219519 -0.000014614 0.000112166 0.000114650 -0.000011205 214.1618999999999 AuxInfo=1/0/N:16,14,15,10,11,9,17,13,7,8,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s1;s6;s2s8;s7;s7;s4s5s8;;s10s13;s11s13;s13;s3s4;s9;s10;s11;s14;s15;s16;s16;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000220753 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:16,14,15,10,11,9,17,13,7,8,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s1;s6;s2s8;s7;s7;s4s5s8;;s10s13;s11s13;s13;s3s4;s9;s10;s11;s14;s15;s16;s16;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9812.inp" -scrdir="/scratch/" chk=000220753-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 000220753 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 14 14 14 14 14 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 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 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 2 2 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 (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| 0.001390 0.000275 0.132838 0.028480 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.280334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.0568350185 192 452 192 59 59 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 28 28 28 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 0 214.1618999999999 AuxInfo=1/0/N:16,14,15,10,11,9,17,13,7,8,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s1;s6;s2s8;s7;s7;s4s5s8;;s10s13;s11s13;s13;s3s4;s9;s10;s11;s14;s15;s16;s16;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.411851 0.000000 2.488536 3.641921 0.000000 4.120942 4.646289 2.455819 0.000000 4.736457 4.539283 4.228279 2.338136 0.000000 1.394045 2.307843 1.370736 2.745805 3.724144 0.000000 1.436012 2.452462 3.175784 5.278094 6.147182 2.569525 0.000000 2.267121 2.301318 2.490024 2.425576 2.469339 1.434629 3.683176 0.000000 2.211462 1.354872 3.610308 3.837525 3.266225 2.279868 3.564631 1.431883 0.000000 2.459516 2.808067 4.571904 6.548487 7.117134 3.802849 1.416239 4.668697 4.140275 0.000000 2.478672 3.754294 3.037216 5.446982 6.789589 3.066625 1.416749 4.436124 4.686665 2.455847 0.000000 3.596134 3.723847 2.857901 1.372247 1.372651 2.431993 4.950546 1.431588 2.677961 6.043848 5.473828 0.000000 4.284898 5.108806 5.496237 7.865253 8.974102 5.304494 2.848980 6.521257 6.351689 2.468300 2.471131 7.732478 0.000000 3.746846 4.216337 5.542878 7.717350 8.467192 5.001409 2.439424 6.002872 5.546182 1.408288 2.821390 7.339526 1.418979 0.000000 3.758645 4.889977 4.379354 6.819277 8.197584 4.473620 2.437811 5.826094 5.960548 2.816539 1.409873 6.883665 1.417524 2.427293 0.000000 5.803388 6.590544 6.897101 9.307104 10.485747 6.800690 4.367505 8.037116 7.855230 3.860297 3.863306 9.232048 1.518706 2.558588 2.558670 0.000000 3.626371 4.535035 1.361332 1.368673 3.585958 2.275855 4.503672 2.725430 4.110903 5.877180 4.381105 2.349177 6.847922 6.895725 5.690593 8.228888 0.000000 3.238072 2.103721 4.653759 4.519635 3.358029 3.351779 4.512309 2.291888 1.089049 4.874281 5.714268 3.210771 7.212390 6.275709 6.941081 8.690257 5.015359 0.000000 2.666122 2.421611 5.070037 6.748537 6.948959 4.056922 2.170021 4.605517 3.763707 1.092090 3.439245 6.033053 3.461624 2.185030 3.908542 4.742371 6.282514 4.293815 0.000000 2.703062 4.106273 2.265698 4.720744 6.350334 2.751950 2.174509 4.186555 4.767493 3.441950 1.092593 4.987523 3.463502 3.913932 2.186257 4.743860 3.526062 5.847470 4.334353 0.000000 4.621159 4.840710 6.583301 8.683060 9.263826 5.943371 3.428737 6.826799 6.195337 2.163868 3.918103 8.207561 2.178194 1.096750 3.425005 2.763702 7.925960 6.795875 2.507141 5.010612 0.000000 4.638200 5.864590 4.765495 7.215720 8.819792 5.136836 3.426658 6.547347 6.848454 3.913261 2.163151 7.468408 2.176573 3.425054 1.096764 2.763954 5.976289 7.867474 5.005215 2.504734 4.337322 0.000000 6.301947 7.229161 7.060681 9.506189 10.869498 7.152879 4.887196 8.465779 8.433639 4.617090 4.117202 9.570723 2.180445 3.430938 2.726153 1.104113 8.342625 9.328421 5.571615 4.827543 3.757539 2.522868 0.000000 6.295823 6.908732 7.638090 9.998083 11.019640 7.404862 4.886879 8.555260 8.221883 4.114520 4.619702 9.816000 2.180487 2.725559 3.430120 1.104194 8.986221 8.973661 4.827128 5.572862 2.522682 3.756814 1.787276 0.000000 6.273922 7.042199 7.336035 9.732387 10.915872 7.255967 4.865079 8.483219 8.298555 4.354359 4.357967 9.667514 2.177924 3.088924 3.090189 1.107551 8.651205 9.121125 5.193965 5.196502 3.198490 3.201061 1.780702 1.780763 0.000000 4.547989 5.566359 2.088986 2.089570 4.426851 3.268738 5.233141 3.819269 5.202318 6.642116 4.841312 3.318442 7.295816 7.531349 6.023486 8.581503 1.094156 6.108202 7.157784 3.845087 8.597611 6.115227 8.570905 9.407142 8.983318 0.000000 4.898715 4.402165 4.879185 3.279310 1.015666 4.125593 6.334704 2.720442 3.051865 7.137665 7.156549 2.096490 9.183593 8.528393 8.544603 10.702004 4.434949 2.815890 6.815442 6.856187 9.233604 9.260272 11.167380 11.157254 11.131207 5.348822 0.000000 5.615010 5.525483 4.749519 2.486587 1.018797 4.486595 6.994712 3.367325 4.275100 8.035980 7.515825 2.054950 9.787015 9.361199 8.924579 11.286955 3.849932 4.365645 7.921647 6.968557 10.193575 9.467896 11.614467 11.863863 11.711742 4.493675 1.764018 0.000000 C12H11N5 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 0 214.1618999999999 AuxInfo=1/0/N:16,14,15,10,11,9,17,13,7,8,12,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28NN2N2N2NC3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHH/rB:s1;;;;s1s3;s1;s6;s2s8;s7;s7;s4s5s8;;s10s13;s11s13;s13;s3s4;s9;s10;s11;s14;s15;s16;s16;s16;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4322731 0.2424918 0.2076561 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= 7750 NPrTT= 40293 LenC2= 6868 LenP2D= 23022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.32D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -736.433012855715 -736.453282066045 -0.020269210329 -736.611223260783 -0.157941194738 -736.617370362566 -0.006147101783 -736.668356562533 -0.050986199967 -736.672593454849 -0.004236892316 -736.673061684347 -0.000468229497 -736.673105856301 -0.000044171954 -736.673111489738 -0.000005633437 -736.673084189899 0.000027299839 -736.673083862546 0.000000327354 -736.673084396713 -0.000000534167 -736.673084413087 -0.000000016374 -736.673084423248 -0.000000010161 -736.673084424464 -0.000000001216 -736.673084424572 -0.000000000108 -736.673084424606 -0.000000000034 -736.673084424609 -0.000000000004 -736.673084425 18 7.332108846519e+02 -3.894249307503e+03 1.334308503408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255538. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.02D-15 1.15D-09 XBig12= 7.35D+02 1.68D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.02D-15 1.15D-09 XBig12= 2.50D+02 3.63D+00. 84 vectors produced by pass 2 Test12= 9.02D-15 1.15D-09 XBig12= 9.11D-01 9.10D-02. 84 vectors produced by pass 3 Test12= 9.02D-15 1.15D-09 XBig12= 5.40D-04 2.03D-03. 68 vectors produced by pass 4 Test12= 9.02D-15 1.15D-09 XBig12= 1.57D-07 3.38D-05. 14 vectors produced by pass 5 Test12= 9.02D-15 1.15D-09 XBig12= 1.58D-11 3.84D-07. 2 vectors produced by pass 6 Test12= 9.02D-15 1.15D-09 XBig12= 2.09D-15 5.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.709 -2.880 170.273 -0.487 0.118 68.649 525.269 -0.987 385.466 -0.629 0.275 105.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1525.900S Tue Dec 5 11:55:47 2017 -14.08925 -14.04056 -14.03873 -14.00721 -14.00315 -10.00881 -9.98450 -9.96809 -9.95071 -9.94575 -9.93191 -9.91211 -9.90175 -9.90131 -9.90030 -9.89866 -9.89003 -0.97906 -0.91620 -0.86948 -0.81023 -0.79885 -0.76042 -0.73214 -0.69282 -0.67299 -0.63389 -0.61905 -0.59814 -0.56794 -0.54590 -0.53622 -0.52011 -0.49860 -0.46805 -0.46084 -0.43770 -0.42814 -0.41498 -0.41304 -0.39615 -0.38758 -0.37902 -0.37841 -0.36917 -0.36890 -0.33666 -0.32516 -0.31741 -0.31363 -0.29700 -0.26452 -0.26069 -0.25677 -0.24292 -0.22299 -0.21555 -0.21255 -0.19370 -0.08052 -0.05390 -0.03621 -0.02437 0.00460 0.03678 0.08315 0.09180 0.09312 0.09881 0.10272 0.10853 0.11590 0.12845 0.13965 0.14433 0.15800 0.15905 0.16403 0.17063 0.17795 0.18779 0.19635 0.20072 0.21330 0.22889 0.22997 0.23562 0.24177 0.24734 0.25104 0.25991 0.26678 0.27493 0.27959 0.28685 0.29388 0.29787 0.31800 0.32009 0.33059 0.33520 0.34692 0.35681 0.35710 0.36332 0.36561 0.37417 0.37809 0.38563 0.39684 0.39834 0.40765 0.41165 0.41829 0.42127 0.43237 0.44124 0.46006 0.46541 0.47146 0.47833 0.49495 0.50092 0.50675 0.51568 0.54068 0.57272 0.57825 0.58797 0.60466 0.60952 0.62849 0.63619 0.64863 0.67122 0.67352 0.68019 0.69860 0.70843 0.73063 0.74892 0.76882 0.78558 0.83063 0.83349 0.88227 0.89300 0.89549 0.91571 0.93622 0.94661 0.95450 0.98599 0.99732 1.02820 1.03315 1.03947 1.06083 1.07083 1.09422 1.09826 1.11996 1.16079 1.17078 1.18713 1.24920 1.26891 1.30545 1.31528 1.39664 1.41681 1.46254 1.46991 1.50355 1.54692 22.29150 22.34900 22.48004 22.55558 22.57339 22.58059 22.58309 22.61932 22.65960 22.70645 22.72135 22.78914 31.43728 31.46144 31.49659 31.53355 31.55204 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 N N N N N C C C C C C C C C C C C H H H H H H H H H H H -0.259875 -0.006785 -0.067630 -0.082028 -0.615950 0.141259 0.406079 0.034030 -0.415873 -0.401309 -0.350077 0.182234 0.456356 -0.371827 -0.397589 -0.810029 -0.358343 0.261128 0.283026 0.313281 0.231027 0.230387 0.225340 0.224219 0.235782 0.247172 0.326677 0.339317 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 N N N N N C C C C C C C C C C C C -0.259875 -0.006785 -0.067630 -0.082028 0.050044 0.141259 0.406079 0.034030 -0.154745 -0.118283 -0.036796 0.182234 0.456356 -0.140800 -0.167201 -0.124688 -0.111172 0.00000 7.60394476e-01 -7.65977350e-01 3.13188369e-02 2.86709092e+02 -2.88016567e+00 1.70272926e+02 -4.87490130e-01 1.17986826e-01 6.86489954e+01 -39.0420 -5.0063 -0.0008 0.0004 0.0004 2.6443 8.2292 43.5558 50.5539 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 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 -38.7205 43.5214 50.5460 108.9908 116.6744 175.5422 230.0092 249.1834 261.4258 284.3286 335.6247 362.4965 394.0533 413.3331 433.2008 508.4009 511.6050 549.8751 556.1451 558.8881 567.5911 634.3501 639.2866 667.7709 676.4713 692.9549 723.4285 786.8728 790.4628 829.7326 838.6925 859.4495 867.6679 936.0483 946.9933 971.5969 977.0639 986.0774 998.2848 1010.3762 1039.4156 1047.1674 1092.1967 1130.1138 1185.6644 1194.9744 1222.7642 1230.4795 1270.6630 1311.3139 1319.6833 1330.1135 1355.5228 1375.4044 1395.8261 1401.1307 1420.1932 1428.6276 1444.4414 1472.5535 1473.5805 1511.8739 1525.7186 1584.4378 1590.2744 1624.7879 1628.4812 2974.8218 3056.0927 3085.6670 3125.8620 3129.0681 3163.3989 3170.5979 3185.5586 3211.0906 3544.2912 3702.7334 1.0193 4.4133 4.5046 4.9390 4.1450 5.6152 6.2149 3.9445 5.3247 5.5172 3.3133 4.5015 3.7799 3.0037 1.1583 7.3370 2.8433 1.1939 4.5044 3.5546 6.0828 6.8686 4.9349 6.9673 10.5324 8.3684 3.2833 3.1061 5.0964 1.8331 1.4175 1.2502 7.9081 1.4403 4.1666 2.6023 1.3290 1.4801 1.3258 3.1938 4.5638 1.5615 4.5977 1.2827 1.6460 1.1752 2.7250 3.3844 3.6274 2.8879 1.8812 3.3958 2.8805 6.0669 1.3370 4.3888 2.5870 3.2454 3.4813 1.0770 1.1012 2.9301 6.4403 2.7121 6.8722 3.1446 2.7125 1.0387 1.0947 1.0998 1.0904 1.0906 1.0922 1.0955 1.0940 1.0973 1.0454 1.1042 0.0009 0.0049 0.0068 0.0346 0.0332 0.1019 0.1937 0.1443 0.2144 0.2628 0.2199 0.3485 0.3458 0.3023 0.1281 1.1173 0.4385 0.2127 0.8208 0.6542 1.1546 1.6284 1.1883 1.8305 2.8397 2.3676 1.0124 1.1331 1.8762 0.7435 0.5875 0.5441 3.5078 0.7435 2.2015 1.4474 0.7475 0.8479 0.7785 1.9210 2.9051 1.0089 3.2314 0.9652 1.3634 0.9887 2.4005 3.0191 3.4506 2.9258 1.9303 3.5397 3.1184 6.7620 1.5348 5.0763 3.0743 3.9027 4.2795 1.3759 1.4089 3.9460 8.8330 4.0114 10.2398 4.8912 4.2382 5.4161 6.0241 6.1697 6.2774 6.2911 6.4395 6.4882 6.5410 6.6664 7.7376 8.9198 0.5865 0.3027 4.1530 3.0926 0.4503 1.9511 0.0269 2.7613 1.3750 0.7171 2.2444 6.7144 1.1895 0.0408 174.2459 1.2639 5.6058 125.3067 5.3345 2.2602 2.7244 1.4013 0.7876 8.3975 12.7574 10.9093 1.1717 30.2564 0.9036 14.4112 59.6377 4.2415 18.5059 11.2407 47.8569 11.3427 7.1787 1.5417 2.3451 0.2007 14.5890 20.4555 10.0027 14.8805 10.3165 15.3209 0.2278 17.1036 2.7784 48.2903 42.7156 120.1804 50.0035 6.4034 1.0570 103.3475 10.9270 7.6289 20.3445 15.2103 19.7669 254.3155 86.7021 109.0447 2.9284 263.5560 311.8113 45.8394 24.1090 17.7073 25.8107 17.3973 16.9203 15.1356 1.1850 2.2055 132.7802 36.8739 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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