Gaussian 09 GINC-KIMIK2106 CBGUSER 000112677 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.1799999999999 0 1 AuxInfo=1/0/N:11,14,10,15,9,16,8,13,7,18,19,6,12,17,5,3,4,2,1/E:(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.1,17.1,19.1/rA:32O1NN1N1C3C3C3C3C3C3CC3C3CC3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s2;;s5s6;s5;s6;s8s9;s6;s1s2;s2;s12;s13;s15;s16;s3s17;s4s17;s7;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14964.inp" -scrdir="/scratch/" chk=000112677.chk nprocshared=8 mem=21GB #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 000112677 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 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 R32 1 2 2 2 3 4 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 12 5 12 13 18 19 7 8 7 9 11 20 10 21 10 22 23 24 25 26 14 15 27 28 29 30 16 31 17 32 18 19 1.2351 1.4637 1.428 1.3615 1.1606 1.1605 1.3621 1.362 1.3949 1.3949 1.4917 1.0856 1.3949 1.0848 1.3946 1.0868 1.0861 1.0953 1.0944 1.0952 1.5149 1.3391 1.0855 1.0953 1.0925 1.0923 1.4509 1.0839 1.3469 1.0902 1.4274 1.4284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 2 2 7 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 6 6 6 24 24 25 1 1 2 2 2 15 12 12 12 28 28 29 13 13 16 15 15 17 16 16 18 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 12 13 13 7 8 8 9 11 11 6 20 20 10 21 21 10 22 22 9 23 23 24 25 26 25 26 26 2 14 14 15 27 27 28 29 30 29 30 30 16 31 31 17 32 32 18 19 19 117.578 120.6119 121.7892 117.5452 117.4653 124.9895 120.0017 120.0006 119.9978 117.4954 121.8344 120.6701 117.5069 122.4965 119.9966 120.0071 120.688 119.3049 119.9995 119.988 120.0125 111.1093 110.0544 111.1647 108.7153 106.9955 108.7021 125.8891 117.8499 116.2362 122.6349 116.2579 121.1068 108.9516 110.9569 111.0081 107.4786 107.3658 110.9271 122.7084 121.2857 116.0058 126.6426 115.2794 118.078 122.2247 118.5976 119.1776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 3 4 3 4 18 19 18 19 17 17 17 17 32 2 32 2 -1 -1 -2 -2 180.3518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1105 180.0123 179.9824 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 12 12 13 13 5 5 13 13 5 5 12 12 2 2 8 8 2 2 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 21 21 6 6 22 22 1 1 1 2 2 2 2 2 27 27 13 13 31 31 15 15 32 32 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 5 12 12 12 12 13 13 13 13 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 8 7 8 1 14 1 14 15 27 15 27 6 20 6 20 10 21 10 21 5 20 5 20 10 22 10 22 24 25 26 24 25 26 9 23 9 23 8 23 8 23 28 29 30 28 29 30 16 31 16 31 17 32 17 32 18 19 18 19 88.3533 -91.642 -90.0109 89.9937 -178.343 3.5175 0.0008 -178.1388 0.0127 179.7988 -178.2815 1.5046 179.999 0.0907 -0.0061 -179.9143 -179.9887 0.0147 0.0164 -179.9802 -0.0052 179.9042 -179.9698 -0.0603 0.0054 -179.8684 179.97 0.0961 -30.9775 89.4917 -150.0196 149.058 -90.4729 30.0158 -0.0154 179.9658 179.9813 -0.0375 0.0051 -179.9761 179.8807 -0.1005 0.6784 -117.4582 118.7072 178.9738 60.8372 -62.9975 179.9987 -0.0966 0.2228 -179.8726 179.9942 -0.0141 0.0848 -179.9234 179.999 -0.0235 0.0074 179.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8753 LenP2D= 28554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.81D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00712 0.00882 0.01301 0.01415 0.01427 0.01646 0.01693 0.01714 0.02043 0.02097 0.02153 0.02158 0.02166 0.02173 0.02182 0.02228 0.02354 0.02380 0.02542 0.02568 0.02788 0.02793 0.02884 0.03044 0.06723 0.06790 0.07149 0.07317 0.07375 0.07811 0.14466 0.15767 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16015 0.16053 0.16192 0.16422 0.21504 0.21975 0.22022 0.22706 0.23060 0.23518 0.24615 0.24876 0.24992 0.25025 0.25124 0.25249 0.26232 0.28880 0.33515 0.33786 0.34010 0.34210 0.34212 0.34328 0.34521 0.34609 0.34968 0.35033 0.35164 0.35292 0.35329 0.35362 0.35460 0.36707 0.39163 0.40442 0.41387 0.42129 0.42884 0.44410 0.46452 0.47263 0.51918 0.52654 0.52840 0.55799 0.61432 0.90869 1.20081 1.27434 RFO step: Lambda=-1.04880300D-06. 1 2 3 0.00211929 0.00000203 0.00000000 0.00000151 0.00000004 0.00000004 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 R32 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 A49 A50 A51 A52 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 2.37793 2.75483 2.72704 2.63609 2.26307 2.26323 2.66901 2.66886 2.67971 2.68340 2.86819 2.07215 2.66933 2.06968 2.67020 2.07162 2.06941 2.08605 2.09202 2.08579 2.86405 2.60988 2.07240 2.07777 2.08673 2.08690 2.70986 2.07185 2.63762 2.07596 2.71259 2.71664 2.12052 2.09444 2.06823 2.08467 2.08590 2.11243 2.06368 2.10844 2.11079 2.10273 2.08255 2.09787 2.07372 2.09512 2.11432 2.11384 2.08165 2.08764 2.09985 2.08997 2.09335 1.95090 1.93226 1.94592 1.87222 1.88717 1.87187 2.09430 2.15819 2.03070 2.18699 1.96923 2.12696 1.88697 1.94568 1.94582 1.90885 1.91054 1.86577 2.10510 2.10604 2.07205 2.18255 2.05961 2.04102 2.11262 2.11984 2.05072 3.14150 3.12081 3.14162 3.14368 1.61500 -1.54747 -1.52667 1.59405 3.13930 -0.00492 -0.00221 3.13675 0.00178 -3.13948 -3.13988 0.00204 3.12895 -0.00282 0.00856 -3.12321 -3.13430 -0.00020 -0.01392 3.12018 0.00469 3.13637 -3.11189 0.01980 -0.01253 3.13962 3.10401 -0.02702 -0.52917 1.55698 -2.64377 2.63812 -1.55892 0.52352 0.00606 -3.13999 -3.12795 0.00918 0.00722 -3.12990 3.13822 0.00110 0.01809 -2.08061 2.11896 -3.12077 1.06372 -1.01990 -3.14083 0.00087 0.00041 -3.14108 -3.13479 0.00638 0.00670 -3.13531 -3.14020 0.00415 0.00181 -3.13702 0.00036 0.00001 -0.00024 0.00006 0.00021 0.00018 -0.00009 -0.00012 -0.00008 -0.00009 -0.00006 -0.00002 -0.00009 -0.00003 -0.00016 -0.00002 -0.00004 -0.00006 -0.00004 -0.00004 0.00002 0.00021 -0.00005 -0.00012 0.00000 -0.00009 0.00010 -0.00017 0.00011 -0.00011 -0.00004 -0.00008 -0.00008 -0.00006 0.00014 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00008 0.00006 0.00017 -0.00007 -0.00010 0.00002 -0.00008 -0.00001 0.00002 0.00005 0.00001 -0.00005 -0.00002 0.00007 0.00003 0.00005 -0.00007 0.00014 -0.00001 -0.00013 -0.00021 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00009 -0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00012 -0.00005 -0.00024 0.00007 -0.00001 -0.00002 -0.00007 -0.00002 -0.00006 -0.00005 -0.00005 -0.00001 -0.00009 -0.00003 -0.00006 -0.00003 -0.00003 -0.00006 -0.00002 -0.00006 -0.00005 0.00006 -0.00005 -0.00014 0.00000 0.00000 0.00002 -0.00014 0.00005 -0.00008 0.00000 -0.00007 0.00001 -0.00008 0.00007 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00007 0.00004 -0.00001 -0.00009 0.00009 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00002 -0.00002 0.00005 -0.00003 0.00007 -0.00014 0.00007 0.00007 -0.00001 -0.00006 0.00015 0.00007 -0.00014 0.00018 -0.00012 -0.00015 -0.00006 -0.00004 0.00010 0.00001 0.00013 -0.00013 0.00010 0.00002 -0.00012 -0.00182 0.00107 -0.00036 0.00003 -0.00312 -0.00308 -0.00339 -0.00335 -0.00021 0.00135 0.00005 0.00162 0.00053 0.00037 0.00027 0.00011 -0.00004 0.00002 -0.00008 -0.00001 0.00012 0.00027 0.00016 0.00031 -0.00006 -0.00013 -0.00010 -0.00017 0.00012 -0.00006 0.00016 -0.00002 -0.00078 -0.00082 -0.00086 -0.00082 -0.00086 -0.00091 -0.00010 -0.00004 -0.00025 -0.00018 -0.00004 -0.00010 0.00015 0.00008 -0.00218 -0.00254 -0.00231 -0.00381 -0.00417 -0.00394 0.00007 0.00008 0.00025 0.00026 -0.00011 -0.00007 -0.00013 -0.00008 0.00003 -0.00004 -0.00002 -0.00009 0.00006 0.00002 0.00008 0.00003 0.00013 0.00012 0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00009 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00015 -0.00001 -0.00002 0.00002 -0.00012 0.00008 -0.00009 0.00010 -0.00006 -0.00004 -0.00002 -0.00022 -0.00001 0.00023 -0.00007 0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00008 0.00002 0.00002 0.00009 0.00000 0.00004 0.00006 -0.00011 0.00034 -0.00017 -0.00017 -0.00001 -0.00052 0.00018 -0.00020 0.00054 0.00003 -0.00005 -0.00005 0.00010 0.00004 0.00005 -0.00008 0.00011 -0.00003 -0.00008 -0.00050 -0.00082 0.00077 0.00004 0.00498 0.00506 0.00499 0.00507 -0.00113 -0.00049 -0.00114 -0.00050 -0.00072 -0.00059 -0.00071 -0.00058 0.00002 -0.00004 -0.00006 -0.00012 -0.00017 -0.00045 -0.00009 -0.00038 0.00018 0.00023 0.00011 0.00016 -0.00015 -0.00029 -0.00007 -0.00022 0.00205 0.00199 0.00195 0.00198 0.00192 0.00188 0.00012 0.00008 0.00041 0.00037 0.00000 0.00004 0.00014 0.00019 0.00632 0.00690 0.00709 0.00566 0.00623 0.00642 -0.00020 -0.00015 -0.00034 -0.00029 0.00019 0.00018 0.00013 0.00013 0.00008 0.00006 0.00009 0.00007 0.00019 -0.00004 -0.00016 0.00010 0.00012 0.00010 -0.00002 -0.00007 -0.00007 -0.00007 -0.00007 -0.00003 -0.00007 -0.00004 -0.00016 -0.00001 -0.00005 -0.00009 -0.00004 -0.00004 -0.00003 0.00021 -0.00006 -0.00017 0.00002 -0.00012 0.00010 -0.00023 0.00014 -0.00014 -0.00004 -0.00009 -0.00021 -0.00009 0.00030 -0.00004 0.00004 0.00000 -0.00004 0.00000 0.00004 0.00000 -0.00004 0.00003 -0.00003 -0.00005 0.00008 0.00004 -0.00007 0.00003 0.00003 -0.00003 0.00000 -0.00002 -0.00013 0.00004 0.00000 0.00014 -0.00003 0.00011 -0.00007 -0.00003 0.00041 -0.00018 -0.00023 0.00013 -0.00045 0.00004 -0.00002 0.00043 -0.00011 -0.00011 -0.00009 0.00020 0.00004 0.00018 -0.00022 0.00021 -0.00001 -0.00020 -0.00232 0.00025 0.00042 0.00007 0.00187 0.00198 0.00161 0.00172 -0.00134 0.00086 -0.00109 0.00112 -0.00019 -0.00022 -0.00044 -0.00047 -0.00003 -0.00002 -0.00014 -0.00013 -0.00004 -0.00018 0.00007 -0.00007 0.00012 0.00011 0.00001 0.00000 -0.00003 -0.00036 0.00008 -0.00025 0.00127 0.00117 0.00108 0.00116 0.00106 0.00097 0.00002 0.00004 0.00016 0.00019 -0.00004 -0.00006 0.00029 0.00027 0.00414 0.00436 0.00478 0.00185 0.00206 0.00248 -0.00014 -0.00007 -0.00010 -0.00003 0.00007 0.00011 0.00000 0.00004 0.00011 0.00002 0.00007 -0.00002 2.37812 2.75479 2.72689 2.63618 2.26318 2.26333 2.66899 2.66879 2.67963 2.68333 2.86813 2.07212 2.66926 2.06964 2.67004 2.07161 2.06936 2.08596 2.09197 2.08575 2.86402 2.61009 2.07234 2.07760 2.08675 2.08678 2.70996 2.07162 2.63777 2.07582 2.71255 2.71655 2.12031 2.09435 2.06853 2.08462 2.08594 2.11243 2.06364 2.10844 2.11083 2.10273 2.08251 2.09790 2.07369 2.09507 2.11440 2.11388 2.08159 2.08767 2.09988 2.08994 2.09336 1.95088 1.93214 1.94597 1.87221 1.88730 1.87185 2.09441 2.15811 2.03066 2.18740 1.96905 2.12673 1.88710 1.94523 1.94586 1.90883 1.91096 1.86565 2.10499 2.10595 2.07225 2.18259 2.05979 2.04081 2.11283 2.11983 2.05052 3.13918 3.12106 3.14203 3.14375 1.61687 -1.54549 -1.52506 1.59577 3.13796 -0.00406 -0.00330 3.13787 0.00160 -3.13970 -3.14032 0.00157 3.12892 -0.00283 0.00842 -3.12334 -3.13434 -0.00038 -0.01385 3.12011 0.00481 3.13648 -3.11188 0.01979 -0.01256 3.13926 3.10409 -0.02727 -0.52789 1.55815 -2.64269 2.63928 -1.55786 0.52449 0.00608 -3.13995 -3.12779 0.00937 0.00718 -3.12997 3.13851 0.00136 0.02223 -2.07625 2.12374 -3.11892 1.06578 -1.01741 -3.14096 0.00081 0.00031 -3.14110 -3.13472 0.00650 0.00670 -3.13527 -3.14009 0.00417 0.00188 -3.13704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000356 0.000070 0.008864 0.002119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.104944e-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 R32 1 2 2 2 3 4 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 12 5 12 13 18 19 7 8 7 9 11 20 10 21 10 22 23 24 25 26 14 15 27 28 29 30 16 31 17 32 18 19 1.2583 1.4578 1.4431 1.395 1.1976 1.1976 1.4124 1.4123 1.418 1.42 1.5178 1.0965 1.4125 1.0952 1.413 1.0963 1.0951 1.1039 1.107 1.1038 1.5156 1.3811 1.0967 1.0995 1.1042 1.1043 1.434 1.0964 1.3958 1.0986 1.4354 1.4376 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 12 2 2 7 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 6 6 6 24 24 25 1 1 2 2 2 15 12 12 12 28 28 29 13 13 16 15 15 17 16 16 18 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 12 13 13 7 8 8 9 11 11 6 20 20 10 21 21 10 22 22 9 23 23 24 25 26 25 26 26 2 14 14 15 27 27 28 29 30 29 30 30 16 31 31 17 32 32 18 19 19 121.4966 120.0026 118.5008 119.4426 119.513 121.0333 118.2403 120.8045 120.9394 120.4773 119.3213 120.199 118.8156 120.0413 121.1417 121.1142 119.27 119.6131 120.3128 119.7464 119.9404 111.7785 110.7106 111.4932 107.2701 108.1267 107.2505 119.9943 123.6551 116.3504 125.3054 112.8288 121.8658 108.1155 111.479 111.4872 109.3691 109.4658 106.9005 120.6133 120.6671 118.7196 125.0508 118.0071 116.9421 121.0441 121.4578 117.4979 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A49 A50 A51 3 4 3 18 19 18 17 17 17 32 2 32 -1 -1 -2 179.9947 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 178.8093 180.0014 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 12 12 13 13 5 5 13 13 5 5 12 12 2 2 8 8 2 2 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 21 21 6 6 22 22 1 1 1 2 2 2 2 2 27 27 13 13 31 31 15 15 32 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 5 12 12 12 12 13 13 13 13 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 8 7 8 1 14 1 14 15 27 15 27 6 20 6 20 10 21 10 21 5 20 5 20 10 22 10 22 24 25 26 24 25 26 9 23 9 23 8 23 8 23 28 29 30 28 29 30 16 31 16 31 17 32 17 32 18 19 18 92.5328 -88.6634 -87.4716 91.3322 179.8689 -0.2819 -0.1268 179.7225 0.1022 -179.8789 -179.902 0.1168 179.2756 -0.1615 0.4905 -178.9466 -179.5819 -0.0114 -0.7976 178.7729 0.2688 179.7009 -178.2979 1.1343 -0.7179 179.8871 177.8468 -1.5483 -30.3191 89.2082 -151.4769 151.1531 -89.3196 29.9952 0.3474 -179.9081 -179.2183 0.5263 0.4139 -179.3302 179.8069 0.0628 1.0364 -119.2101 121.4074 -178.8068 60.9467 -58.4358 -179.956 0.05 0.0235 -179.9704 -179.6102 0.3657 0.3838 -179.6402 -179.9202 0.2379 0.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 0 0 0 238.1799999999999 AuxInfo=1/0/N:11,14,10,15,9,16,8,13,7,18,19,6,12,17,5,3,4,2,1/E:(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.1,17.1,19.1/rA:32O1NN1N1C3C3C3C3C3C3CC3C3CC3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s2;;s5s6;s5;s6;s8s9;s6;s1s2;s2;s12;s13;s15;s16;s3s17;s4s17;s7;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373287 0.000000 8.427777 7.207659 0.000000 7.768240 5.602051 4.459927 0.000000 3.645136 1.463742 7.701345 5.184569 0.000000 5.676658 3.691237 8.832518 5.401215 2.356950 0.000000 4.380414 2.416967 8.078231 5.265262 1.362062 1.394884 0.000000 4.417725 2.415871 8.077292 5.264862 1.361974 2.789688 2.416134 0.000000 6.237499 4.184964 9.185879 5.467588 2.721222 1.394940 2.416079 2.415788 0.000000 5.705596 3.690590 8.831511 5.400665 2.357013 2.415933 2.789886 1.394878 1.394640 0.000000 6.738673 4.917064 9.551001 6.027528 3.731051 1.491684 2.500317 4.281371 2.500329 3.781962 0.000000 1.235067 1.428028 8.324998 7.027370 2.473299 4.493260 3.249829 3.275566 5.008713 4.512027 5.624692 0.000000 2.873560 1.361513 5.913190 4.937828 2.454772 4.507401 3.255617 3.254306 5.016994 4.506453 5.648337 2.437510 0.000000 2.359709 2.499337 9.684028 7.878551 2.777227 4.276561 3.339134 3.329795 4.672034 4.269464 5.341366 1.514855 3.775294 0.000000 4.211647 2.369247 4.916549 3.627248 2.832112 4.457632 3.440140 3.439251 4.887142 4.456886 5.527684 3.677492 1.339094 4.866774 0.000000 5.169516 3.710627 3.499405 3.443798 4.281873 5.759328 4.803891 4.802908 6.181388 5.758414 6.704839 4.885365 2.449053 6.196861 1.450863 0.000000 6.496480 4.868172 2.588057 2.588890 5.170651 6.281401 5.551646 5.550935 6.615704 6.280641 7.103464 6.134274 3.707170 7.366757 2.500316 1.346868 0.000000 7.510416 6.132243 1.160634 3.512487 6.560120 7.685561 6.939097 6.938276 8.032299 7.684678 8.443446 7.308469 4.875720 8.624103 3.803848 2.429405 1.427435 0.000000 7.109183 5.125311 3.510674 1.160537 5.014490 5.666717 5.238415 5.237942 5.868793 5.666131 6.402555 6.514752 4.236308 7.543081 2.897861 2.386615 1.428354 2.462875 0.000000 4.254186 2.638436 8.024210 5.598312 2.143253 2.160786 1.085575 3.395378 3.404284 3.875408 2.718177 3.299339 3.308920 3.543206 3.584347 4.824090 5.620450 6.929088 5.457250 0.000000 4.333296 2.647854 8.030188 5.599929 2.149282 3.874519 3.399200 1.084831 3.398800 2.153044 5.366203 3.354628 3.318512 3.534018 3.592483 4.831680 5.626541 6.935192 5.461124 4.289475 0.000000 7.299568 5.271699 9.924757 5.934243 3.807967 2.162045 3.405543 3.395967 1.086802 2.147066 2.718968 6.066916 6.078560 5.622560 5.860676 7.090117 7.395072 8.786913 6.501770 4.310136 4.289805 0.000000 6.478138 4.566980 9.335750 5.825323 3.347415 3.400242 3.875974 2.153993 2.154038 1.086088 4.652785 5.327459 5.319320 5.019446 5.214990 6.425679 6.856286 8.215948 6.174576 4.961491 2.480086 2.469842 0.000000 6.482172 4.952238 9.844377 6.679044 3.988671 2.145143 2.657404 4.786386 3.360933 4.522036 1.095297 5.464085 5.718848 5.151627 5.769714 6.940901 7.454614 8.758797 6.917395 2.474262 5.850807 3.698628 5.465476 0.000000 7.305889 5.342719 9.048170 5.417555 4.214362 2.131336 3.011731 4.768561 3.018792 4.267343 1.094447 6.230594 5.840456 6.159515 5.485114 6.494756 6.704120 7.979131 5.888259 3.128740 5.832587 3.141291 5.096881 1.779539 0.000000 7.512740 5.747929 10.518905 6.785582 4.467708 2.145772 3.364488 4.787071 2.654364 4.024978 1.095220 6.363049 6.580076 5.865434 6.481334 7.687904 8.054105 9.405949 7.267018 3.702934 5.851476 2.468089 4.723553 1.760811 1.779330 0.000000 2.535592 2.083182 5.894447 5.711937 3.417654 5.508702 4.196272 4.196784 6.059314 5.509094 6.598564 2.605285 1.085475 4.102285 2.115028 2.699661 4.045828 4.982037 4.865371 4.093350 4.106812 7.130692 6.286280 6.560239 6.804790 7.545701 0.000000 2.448212 3.409767 10.462824 8.916064 3.863614 5.291813 4.372146 4.373494 5.696808 5.293117 6.256291 2.138251 4.568197 1.095275 5.762331 7.017166 8.245804 9.443286 8.524191 4.449738 4.458439 6.603434 5.974431 5.956403 7.114266 6.731175 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5.374023 5.382500 7.998723 7.231925 7.636275 7.364611 8.517855 2.431743 7.068768 6.682281 6.720049 3.092161 0.000000 0.4952297 0.2266716 0.1727757 -9.97866 -9.97673 -9.97258 -9.95728 -9.95690 -9.95479 -9.94141 -9.93275 -9.93193 -9.93115 -9.92966 -9.92777 -9.91327 -9.90774 -0.99822 -0.92390 -0.86668 -0.85708 -0.82545 -0.79326 -0.74920 -0.73655 -0.71544 -0.69493 -0.65514 -0.63431 -0.60411 -0.57658 -0.57328 -0.55342 -0.52697 -0.49922 -0.47013 -0.46549 -0.45902 -0.44065 -0.42988 -0.42034 -0.41074 -0.40535 -0.40005 -0.38651 -0.38445 -0.37551 -0.37041 -0.36707 -0.35999 -0.34914 -0.33652 -0.33436 -0.32700 -0.32519 -0.32041 -0.31581 -0.30779 -0.30330 -0.28151 -0.26635 -0.25311 -0.23297 -0.21694 -0.11714 -0.06944 -0.06425 -0.05066 -0.03436 -0.00876 0.00655 0.01022 0.04887 0.05949 0.07695 0.07895 0.08426 0.09001 0.10466 0.10660 0.10744 0.11691 0.12406 0.12780 0.12862 0.13216 0.14157 0.14560 0.15389 0.16183 0.16618 0.17366 0.18672 0.18773 0.20736 0.21452 0.22079 0.22580 0.23049 0.23687 0.24317 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0.22865 0.20389 0.18118 1.17456 0.81411 0.79672 0.24138 0.90546 0.84582 0.72927 0.08219 0.06543 0.16014 1.17434 0.81410 0.77032 0.40845 0.85694 1.00046 0.76320 0.05465 0.11654 0.20775 1.17414 0.81421 0.72651 0.72320 0.86356 0.96090 0.93727 0.16165 0.23030 0.20796 1.17424 0.81400 0.74981 0.48914 0.90317 0.95277 0.81624 -0.01070 0.07421 0.22978 1.17443 0.81382 0.76291 0.56870 0.92896 0.95337 0.71590 0.03540 0.12752 0.21454 1.17413 0.81418 0.74504 0.33826 0.90049 0.88871 0.90516 -0.10971 -0.16098 0.21216 1.17451 0.81362 0.78061 0.30006 0.95056 0.81300 0.80950 0.16048 0.24695 0.20281 1.17453 0.81353 0.78076 0.33579 0.81272 0.94549 0.80990 0.24666 0.15765 0.20037 0.51645 0.19916 0.51626 0.20539 0.51849 0.23122 0.51907 0.23751 0.51362 0.25955 0.50998 0.23748 0.51307 0.25750 0.51208 0.19389 0.50814 0.22176 0.50995 0.23287 0.51038 0.23344 0.51584 0.20077 0.51606 0.22750 -8.3377 0.9055 -0.1161 8.3876 -138.0060 -123.9031 -103.0710 -13.8267 0.2044 3.5845 -16.3460 -2.2431 18.5890 -13.8267 0.2044 3.5845 -254.3121 50.6154 -12.6738 -8.9505 14.6324 -8.3720 -8.3190 6.5149 -4.1840 -0.6032 -7226.4837 -2598.1065 -527.9372 199.6396 -67.6289 -265.9933 20.7208 29.0413 -29.2446 -1305.1363 -985.9281 -462.1804 14.1385 38.4064 -8.3109 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 0 0 0 238.1799999999999 AuxInfo=1/0/N:11,14,10,15,9,16,8,13,7,18,19,6,12,17,5,3,4,2,1/E:(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.1,17.1,19.1/rA:32O1NN1N1C3C3C3C3C3C3CC3C3CC3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s2;;s5s6;s5;s6;s8s9;s6;s1s2;s2;s12;s13;s15;s16;s3s17;s4s17;s7;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341268 0.000000 8.204070 7.314070 0.000000 7.825887 5.843242 4.516618 0.000000 3.670480 1.457793 7.857711 5.481038 0.000000 5.860160 3.784193 9.044766 5.686229 2.457090 0.000000 4.518982 2.478739 8.240728 5.513200 1.412380 1.418040 0.000000 4.496674 2.479558 8.312512 5.613697 1.412299 2.859740 2.458879 0.000000 6.394091 4.264241 9.446139 5.816601 2.806503 1.419996 2.435732 2.450850 0.000000 5.827717 3.766246 9.106827 5.780389 2.431661 2.467111 2.821453 1.412549 1.413007 0.000000 6.971434 5.030911 9.725952 6.239760 3.851138 1.517782 2.553215 4.377100 2.556602 3.859208 0.000000 1.258346 1.443090 8.345854 7.268494 2.530977 4.686144 3.406677 3.377485 5.172928 4.647232 5.858697 0.000000 2.741170 1.394958 5.965281 5.091992 2.470787 4.590749 3.310772 3.341775 5.100631 4.599077 5.734244 2.439171 0.000000 2.448322 2.514175 9.760068 8.220777 2.879727 4.539310 3.534910 3.480654 4.917810 4.477712 5.655627 1.515588 3.796507 0.000000 4.120064 2.465797 4.955739 3.734822 2.925224 4.572460 3.531454 3.590750 5.016573 4.606958 5.621070 3.747237 1.381087 4.979477 0.000000 4.957330 3.760437 3.559648 3.559679 4.358608 5.884857 4.890802 4.953212 6.334615 5.928610 6.806223 4.875784 2.445570 6.234506 1.433995 0.000000 6.343178 4.972065 2.633006 2.635092 5.307477 6.446159 5.679367 5.756066 6.820548 6.508190 7.227673 6.189092 3.751226 7.482079 2.510674 1.395771 0.000000 7.299025 6.220098 1.197565 3.544051 6.689862 7.860006 7.069232 7.142888 8.251357 7.922083 8.579672 7.326432 4.907259 8.699192 3.812767 2.464776 1.435442 0.000000 7.080374 5.317376 3.534827 1.197649 5.254629 5.912314 5.446656 5.538114 6.167043 5.992147 6.589220 6.683670 4.349390 7.796788 2.970017 2.471666 1.437585 2.456157 0.000000 4.392273 2.684309 8.126147 5.777657 2.171188 2.185751 1.096537 3.443955 3.436825 3.917792 2.769926 3.450326 3.337048 3.714706 3.633338 4.861342 5.691935 7.001192 5.599860 0.000000 4.365798 2.697846 8.258856 5.944351 2.177804 3.954812 3.447766 1.095227 3.449771 2.189740 5.471987 3.412770 3.402350 3.634055 3.741764 4.978432 5.830454 7.136399 5.756970 4.340615 0.000000 7.474651 5.360483 10.209965 6.292202 3.902743 2.177237 3.430061 3.440361 1.096254 2.174678 2.758217 6.244036 6.170282 5.888229 5.994311 7.256641 7.613519 9.026393 6.810366 4.346350 4.352804 0.000000 6.601435 4.650740 9.645900 6.231030 3.426359 3.455379 3.916514 2.174740 2.177240 1.095085 4.732417 5.460824 5.424645 5.227922 5.377867 6.618497 7.110254 8.485268 6.525793 5.012854 2.522342 2.501269 0.000000 6.760862 5.078143 9.963942 6.842810 4.115836 2.183002 2.723970 4.904594 3.432674 4.620697 1.103890 5.727594 5.806059 5.491499 5.851768 7.011750 7.538627 8.846124 7.058351 2.534106 5.980043 3.753866 5.569169 0.000000 7.503491 5.457775 9.217276 5.580740 4.337037 2.172016 3.076792 4.861963 3.080893 4.342897 1.107047 6.454767 5.919491 6.462373 5.558848 6.588874 6.810700 8.105246 6.039965 3.196178 5.931230 3.188626 5.171446 1.780373 0.000000 7.790798 5.881219 10.715920 7.019618 4.607161 2.179343 3.427859 4.898177 2.721390 4.116276 1.103754 6.625684 6.686794 6.222599 6.595864 7.809812 8.199063 9.563421 7.475759 3.766469 5.977593 2.513684 4.817123 1.787455 1.780039 0.000000 2.279833 2.082222 5.943339 5.869894 3.415687 5.590874 4.249032 4.269723 6.139439 5.593825 6.688473 2.522217 1.096667 4.028555 2.170087 2.707281 4.102485 5.019321 4.982071 4.123849 4.173890 7.220592 6.384609 6.649964 6.896209 7.654191 0.000000 2.554900 3.421455 10.466071 9.228326 3.965713 5.574480 4.576644 4.530990 5.967043 5.519514 6.604770 2.131247 4.567384 1.099510 5.845946 7.006810 8.312670 9.456630 8.738538 4.634238 4.565525 6.902873 6.206943 6.338793 7.444283 7.136493 4.573417 0.000000 3.170753 2.827266 10.036854 8.212976 2.845187 4.467057 3.690021 2.969825 4.518803 3.869728 5.721697 2.177606 4.143850 1.104248 5.197591 6.505391 7.683542 8.947225 7.881089 4.163271 2.988203 5.431459 4.455380 5.747631 6.554100 6.165395 4.511944 1.798228 0.000000 3.182136 2.809599 10.019182 8.173996 2.814414 3.901401 3.007400 3.601489 4.477071 4.358066 4.826848 2.177781 4.128835 1.104342 5.176045 6.487187 7.660034 8.927233 7.848765 3.076472 4.056925 5.391649 5.214360 4.550762 5.698745 5.364106 4.505942 1.799380 1.774249 0.000000 4.810092 2.753426 5.388987 3.090436 2.622772 3.821099 3.043075 3.116272 4.166762 3.867719 4.859864 4.179481 2.157328 5.172558 1.096375 2.183880 2.768365 4.195138 2.653743 3.349125 3.469678 5.072940 4.632148 5.252419 4.722994 5.786297 3.140085 6.153095 5.253476 5.225395 0.000000 4.711477 4.057120 3.492911 4.587284 4.949529 6.691816 5.565117 5.614633 7.194320 6.724800 7.626581 4.912499 2.662166 6.376539 2.177759 1.098552 2.131774 2.645657 3.442980 5.428505 5.526442 8.166047 7.420742 7.725175 7.476768 8.652534 2.454857 7.009802 6.743524 6.732882 3.140741 0.000000 0.4674416 0.2186121 0.1652697 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= 210 210 210 211 211 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8672 LenP2D= 28160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.55D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.362627315151 -817.459469039035 -0.096841723885 -817.555237761284 -0.095768722248 -817.063810845415 0.491426915868 -817.688015865485 -0.624205020070 -817.716305892968 -0.028290027482 -817.719476491199 -0.003170598231 -817.720413014439 -0.000936523240 -817.720448651625 -0.000035637187 -817.720452762374 -0.000004110749 -817.720437619523 0.000015142851 -817.720437333869 0.000000285654 -817.720437922955 -0.000000589086 -817.720438058278 -0.000000135324 -817.720438073667 -0.000000015389 -817.720438074176 -0.000000000508 -817.720438074301 -0.000000000126 -817.720438074323 -0.000000000022 -817.720438074317 0.000000000007 -817.720438074 19 8.149222879407e+02 -4.414140588482e+03 1.525439143138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 2818572288 MDV= 2543775917 LenX= 2543775917 LenY= 2543728820 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28031408e+00 3.56270026e-01 -4.56797316e-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 29 30 31 32 8 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 1 1 0.030280455 -0.028902506 0.007118341 -0.028392465 -0.007079392 0.001011929 0.077234375 -0.018595306 0.006001344 -0.022091316 0.076277453 -0.010512499 0.024233615 -0.053911381 0.007266547 -0.006303558 0.010774752 0.014510167 -0.005518861 0.016941819 0.019911539 -0.004216163 0.012765164 -0.033962232 -0.002299546 0.005918800 -0.009048612 -0.002062670 0.006470070 -0.013639741 -0.005508983 0.002693920 0.005782028 -0.026830228 0.015075959 -0.007570833 -0.002261375 -0.022680335 0.003329019 -0.002670729 -0.000419004 0.001342328 0.047059246 0.028250631 -0.001586981 -0.041514698 -0.037293276 0.002533684 0.018780694 0.024434471 -0.002168781 -0.070439317 0.019011708 -0.005698140 0.026802229 -0.063165942 0.009153353 0.001443209 -0.003157421 0.004826147 0.002633913 -0.005622809 -0.002789885 -0.002355810 0.005556378 0.001188165 -0.000817392 0.002139320 -0.005760959 0.000413033 -0.001810255 0.006197661 0.004219184 0.005381055 0.004610292 -0.002322178 0.005719073 -0.000496295 -0.001954969 -0.008215929 0.000978780 0.001946798 -0.004847384 0.000881586 -0.003034273 0.007854872 -0.003891463 -0.003767775 0.008825735 0.000687967 -0.004348599 0.007199391 -0.001077091 0.003664157 -0.005589631 0.000872634 0.077234375 0.020740203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -817.746418097320 -817.746728710376 -0.000310613056 -817.746722773899 0.000005936477 -817.746730237237 -0.000007463338 -817.746684562485 0.000045674752 -817.746684194256 0.000000368228 -817.746684801393 -0.000000607137 -817.746685002624 -0.000000201230 -817.746685121680 -0.000000119056 -817.746685126538 -0.000000004858 -817.746685127314 -0.000000000776 -817.746685127439 -0.000000000126 -817.746685127444 -0.000000000004 -817.746685127 13 8.135590089805e+02 -4.362795550180e+03 1.500626556139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 2818572288 MDV= 2543775917 LenX= 2543775917 LenY= 2543728820 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 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0.00653 -0.01027 -0.07475 0.02468 0.00512 1 O 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13254 0.85916 0.97625 0.86434 1.28714 1.08075 1.00402 0.41229 0.25399 0.37045 1.15920 0.83095 0.81999 0.77057 0.97326 0.97022 1.13992 0.11091 0.07728 0.42728 1.16046 0.82961 0.95569 0.76539 1.03584 0.82124 0.83906 0.15929 0.20972 0.23130 1.16046 0.82961 0.95460 0.76964 0.81216 1.04707 0.83861 0.21516 0.15741 0.23290 1.17436 0.81398 0.75814 0.37719 0.83227 0.79799 0.94638 0.19089 -0.10371 -0.16093 1.17444 0.81403 0.76067 0.38927 0.76357 0.88812 0.91330 0.14905 -0.13726 -0.18186 1.17437 0.81396 0.75013 0.56284 0.79027 0.90016 0.92969 0.22551 0.11990 0.23888 1.17438 0.81405 0.75241 0.54725 0.78833 0.90838 0.92032 0.21866 0.11729 0.12813 1.17441 0.81406 0.75331 0.57298 0.78094 0.91668 0.90907 0.23312 0.19170 0.04306 1.17442 0.81413 0.75744 0.52490 0.76843 0.89140 0.94331 0.20684 0.00421 0.10690 1.17418 0.81433 0.72324 0.73596 0.92973 0.91397 0.89252 0.23125 0.20638 0.18166 1.17463 0.81410 0.79970 0.25300 0.90872 0.82433 0.71823 0.04677 0.06412 0.16496 1.17444 0.81411 0.77144 0.44527 0.83329 0.99224 0.74410 0.04130 0.10395 0.21505 1.17416 0.81426 0.72476 0.73065 0.85521 0.95993 0.93443 0.14983 0.22883 0.20734 1.17429 0.81405 0.74926 0.51619 0.89931 0.94304 0.80421 -0.00883 0.06928 0.23237 1.17448 0.81387 0.76398 0.58007 0.92003 0.94272 0.71208 0.01583 0.12347 0.21841 1.17419 0.81423 0.74391 0.36818 0.88981 0.87178 0.89775 -0.10674 -0.15895 0.22855 1.17458 0.81368 0.78363 0.33587 0.93470 0.80209 0.79619 0.14673 0.24681 0.20908 1.17458 0.81361 0.78357 0.35628 0.79385 0.93850 0.79654 0.25137 0.13658 0.20555 0.51261 0.22053 0.51227 0.22469 0.51455 0.24365 0.51431 0.24798 0.50957 0.26204 0.50498 0.24406 0.50921 0.26169 0.50508 0.20753 0.50519 0.22824 0.50364 0.23734 0.50370 0.23819 0.50874 0.21363 0.51080 0.23296 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 30 31 32 O 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 H H -0.240923 -0.279581 -0.007603 -0.017617 0.373449 0.466659 -0.505723 -0.369198 -0.389316 -0.191982 -0.803222 0.231427 -0.135198 -0.779402 -0.193175 -0.264934 0.277298 -0.243372 -0.250435 0.266859 0.263044 0.241804 0.237711 0.228383 0.250961 0.229106 0.287393 0.266572 0.259022 0.258114 0.277636 0.256244 0.00000 -3.75234678e+00 3.12463644e-01 -4.41203738e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.5375 0.7942 -0.1121 9.5712 -139.6412 -123.1844 -103.5618 -11.4958 -0.3640 3.3042 -17.5121 -1.0553 18.5673 -11.4958 -0.3640 3.3042 -283.6653 51.2294 -12.3485 -30.7004 11.0965 -11.8513 -13.1574 8.4496 -1.1572 0.5695 -7552.8478 -2739.3802 -542.2484 304.7812 -118.2642 -211.6290 0.4840 -5.1713 -42.1130 -1360.0176 -1029.4105 -485.3738 11.8202 15.7132 1.2431 0 -817.7466851 9.232E-9 1.284E-4 -13.0197861,-0.7845817,13.8043678,-8.5468349,-0.2706075,2.4565704 C01 [X(C15H13N3O1)] -3.7523468 0.3124636 -0.0441204 @ 0.000106921 -0.000353359 -0.000055554 -0.000146804 -0.000413293 0.000046208 0.000174907 -0.000149823 0.000031405 -0.000041266 0.000172147 -0.000013588 -0.000043399 0.000125077 -0.000068091 0.000023520 0.000022195 -0.000024807 -0.000034612 -0.000006038 -0.000027918 -0.000024549 0.000017119 0.000026739 0.000094462 -0.000107376 -0.000065311 -0.000007840 0.000029375 0.000126052 -0.000060350 -0.000022897 0.000035034 -0.000005963 0.000692661 0.000091724 -0.000125550 0.000022084 -0.000043504 -0.000200933 -0.000188654 0.000106804 0.000122104 0.000331838 -0.000045439 -0.000092824 -0.000190079 0.000026419 0.000066727 -0.000105257 0.000026582 -0.000160059 0.000334148 -0.000052246 0.000106245 -0.000245163 0.000024693 -0.000002067 0.000001313 -0.000026180 0.000000292 0.000007366 0.000037292 -0.000017961 -0.000022266 0.000015403 0.000010576 -0.000018149 0.000037811 0.000042389 0.000017183 -0.000051459 -0.000024669 -0.000018900 -0.000029294 0.000032801 -0.000023470 -0.000002516 0.000003007 0.000050518 0.000007849 0.000065014 0.000098956 -0.000032680 0.000045502 0.000004328 -0.000014347 0.000059333 -0.000000867 -0.000102462 0.000006194 -0.000177782 0.000027413 0.000028853 0.000117063 -0.000012032 238.1799999999999 AuxInfo=1/0/N:11,14,10,15,9,16,8,13,7,18,19,6,12,17,5,3,4,2,1/E:(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.1,17.1,19.1/rA:32O1NN1N1C3C3C3C3C3C3CC3C3CC3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s2;;s5s6;s5;s6;s8s9;s6;s1s2;s2;s12;s13;s15;s16;s3s17;s4s17;s7;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000112677 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:11,14,10,15,9,16,8,13,7,18,19,6,12,17,5,3,4,2,1/E:(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.1,17.1,19.1/rA:32O1NN1N1C3C3C3C3C3C3CC3C3CC3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s2;;s5s6;s5;s6;s8s9;s6;s1s2;s2;s12;s13;s15;s16;s3s17;s4s17;s7;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9314.inp" -scrdir="/scratch/" chk=000112677-Freq.chk nprocshared=12 mem=21GB #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 000112677 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 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 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| 0.000641 0.000126 0.139128 0.030515 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.248567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1230.8632776322 216 508 216 66 66 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 32 32 32 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 0 0 0 238.1799999999999 AuxInfo=1/0/N:11,14,10,15,9,16,8,13,7,18,19,6,12,17,5,3,4,2,1/E:(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.1,17.1,19.1/rA:32O1NN1N1C3C3C3C3C3C3CC3C3CC3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s2;;s5s6;s5;s6;s8s9;s6;s1s2;s2;s12;s13;s15;s16;s3s17;s4s17;s7;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341269 0.000000 8.204070 7.314070 0.000000 7.825887 5.843243 4.516617 0.000000 3.670481 1.457794 7.857712 5.481038 0.000000 5.860160 3.784193 9.044766 5.686229 2.457090 0.000000 4.518983 2.478739 8.240728 5.513200 1.412380 1.418039 0.000000 4.496675 2.479558 8.312512 5.613697 1.412298 2.859740 2.458879 0.000000 6.394091 4.264241 9.446138 5.816601 2.806503 1.419997 2.435731 2.450849 0.000000 5.827718 3.766247 9.106827 5.780390 2.431660 2.467112 2.821453 1.412549 1.413006 0.000000 6.971434 5.030911 9.725953 6.239761 3.851137 1.517782 2.553214 4.377100 2.556602 3.859208 0.000000 1.258346 1.443090 8.345854 7.268494 2.530977 4.686144 3.406678 3.377486 5.172928 4.647232 5.858697 0.000000 2.741170 1.394958 5.965281 5.091993 2.470787 4.590749 3.310773 3.341776 5.100631 4.599077 5.734245 2.439171 0.000000 2.448322 2.514174 9.760068 8.220778 2.879728 4.539310 3.534910 3.480655 4.917810 4.477712 5.655626 1.515588 3.796507 0.000000 4.120065 2.465798 4.955739 3.734822 2.925224 4.572460 3.531454 3.590750 5.016573 4.606958 5.621070 3.747237 1.381087 4.979477 0.000000 4.957331 3.760437 3.559647 3.559679 4.358609 5.884857 4.890802 4.953213 6.334615 5.928611 6.806224 4.875785 2.445571 6.234506 1.433995 0.000000 6.343179 4.972066 2.633006 2.635091 5.307477 6.446159 5.679367 5.756066 6.820548 6.508191 7.227674 6.189092 3.751226 7.482079 2.510674 1.395771 0.000000 7.299025 6.220098 1.197565 3.544051 6.689862 7.860006 7.069232 7.142888 8.251356 7.922083 8.579673 7.326432 4.907259 8.699192 3.812767 2.464776 1.435442 0.000000 7.080374 5.317377 3.534827 1.197649 5.254629 5.912314 5.446656 5.538114 6.167043 5.992147 6.589220 6.683669 4.349390 7.796788 2.970016 2.471666 1.437585 2.456157 0.000000 4.392273 2.684309 8.126147 5.777657 2.171188 2.185751 1.096538 3.443956 3.436825 3.917792 2.769926 3.450326 3.337049 3.714706 3.633338 4.861342 5.691935 7.001192 5.599860 0.000000 4.365798 2.697846 8.258856 5.944351 2.177803 3.954812 3.447766 1.095227 3.449771 2.189740 5.471987 3.412770 3.402350 3.634055 3.741764 4.978432 5.830453 7.136399 5.756970 4.340616 0.000000 7.474651 5.360483 10.209965 6.292202 3.902743 2.177237 3.430060 3.440360 1.096254 2.174677 2.758217 6.244036 6.170282 5.888229 5.994310 7.256640 7.613518 9.026393 6.810365 4.346351 4.352804 0.000000 6.601435 4.650740 9.645900 6.231030 3.426358 3.455379 3.916513 2.174739 2.177239 1.095085 4.732416 5.460824 5.424645 5.227921 5.377867 6.618497 7.110253 8.485268 6.525793 5.012854 2.522341 2.501269 0.000000 6.760862 5.078143 9.963942 6.842811 4.115836 2.183002 2.723970 4.904594 3.432674 4.620698 1.103891 5.727595 5.806060 5.491499 5.851768 7.011750 7.538627 8.846124 7.058351 2.534106 5.980043 3.753866 5.569169 0.000000 7.503491 5.457775 9.217276 5.580740 4.337036 2.172016 3.076792 4.861963 3.080893 4.342897 1.107048 6.454767 5.919491 6.462372 5.558848 6.588874 6.810700 8.105246 6.039965 3.196177 5.931230 3.188626 5.171446 1.780373 0.000000 7.790799 5.881219 10.715920 7.019617 4.607161 2.179343 3.427859 4.898177 2.721390 4.116276 1.103753 6.625685 6.686794 6.222599 6.595864 7.809812 8.199063 9.563421 7.475759 3.766469 5.977594 2.513684 4.817123 1.787455 1.780039 0.000000 2.279833 2.082222 5.943339 5.869894 3.415688 5.590874 4.249032 4.269723 6.139439 5.593825 6.688473 2.522216 1.096666 4.028555 2.170088 2.707281 4.102486 5.019321 4.982071 4.123849 4.173889 7.220591 6.384609 6.649964 6.896209 7.654191 0.000000 2.554900 3.421455 10.466071 9.228326 3.965713 5.574480 4.576644 4.530990 5.967043 5.519515 6.604769 2.131247 4.567384 1.099510 5.845947 7.006810 8.312670 9.456630 8.738538 4.634239 4.565525 6.902873 6.206943 6.338793 7.444283 7.136494 4.573417 0.000000 3.170753 2.827265 10.036854 8.212976 2.845187 4.467057 3.690021 2.969825 4.518802 3.869728 5.721696 2.177606 4.143849 1.104248 5.197591 6.505391 7.683542 8.947225 7.881088 4.163271 2.988202 5.431459 4.455379 5.747630 6.554099 6.165394 4.511943 1.798229 0.000000 3.182136 2.809599 10.019182 8.173996 2.814414 3.901401 3.007400 3.601490 4.477071 4.358066 4.826848 2.177782 4.128836 1.104342 5.176045 6.487187 7.660035 8.927234 7.848765 3.076472 4.056925 5.391648 5.214360 4.550761 5.698744 5.364106 4.505942 1.799380 1.774249 0.000000 4.810092 2.753426 5.388987 3.090437 2.622772 3.821099 3.043075 3.116272 4.166762 3.867719 4.859865 4.179481 2.157328 5.172558 1.096375 2.183881 2.768365 4.195138 2.653743 3.349125 3.469677 5.072939 4.632147 5.252419 4.722994 5.786297 3.140085 6.153094 5.253475 5.225395 0.000000 4.711477 4.057120 3.492911 4.587284 4.949529 6.691816 5.565118 5.614633 7.194319 6.724800 7.626581 4.912499 2.662166 6.376539 2.177759 1.098552 2.131774 2.645657 3.442980 5.428505 5.526442 8.166047 7.420742 7.725175 7.476768 8.652534 2.454857 7.009802 6.743523 6.732883 3.140741 0.000000 C15H13N3O 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 0 0 0 238.1799999999999 AuxInfo=1/0/N:11,14,10,15,9,16,8,13,7,18,19,6,12,17,5,3,4,2,1/E:(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.1,17.1,19.1/rA:32O1NN1N1C3C3C3C3C3C3CC3C3CC3C3C3C2C2HHHHHHHHHHHHH/rB:;;;s2;;s5s6;s5;s6;s8s9;s6;s1s2;s2;s12;s13;s15;s16;s3s17;s4s17;s7;s8;s9;s10;s11;s11;s11;s13;s14;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4674415 0.2186121 0.1652697 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= 9870 NPrTT= 51159 LenC2= 8672 LenP2D= 28160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.55D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.406180697958 -817.486180484331 -0.079999786373 -817.582032644728 -0.095852160397 -817.029582416673 0.552450228056 -817.712887430780 -0.683305014107 -817.739314066542 -0.026426635762 -817.744939987001 -0.005625920459 -817.746644173933 -0.001704186932 -817.746705956890 -0.000061782956 -817.746716210067 -0.000010253177 -817.746687627990 0.000028582077 -817.746687171658 0.000000456332 -817.746688036305 -0.000000864647 -817.746688117387 -0.000000081082 -817.746688202116 -0.000000084729 -817.746688206273 -0.000000004157 -817.746688207331 -0.000000001059 -817.746688207415 -0.000000000084 -817.746688207431 -0.000000000015 -817.746688207430 0.000000000001 -817.746688207 20 8.135589741017e+02 -4.362795309168e+03 1.500626369227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279906640. IVT= 162826 IEndB= 162826 NGot= 2818572288 MDV= 2543774697 LenX= 2543774697 LenY= 2543727600 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753406. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 1.19D+03 3.17D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 4.70D+02 5.08D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 2.78D+00 2.66D-01. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 2.78D-03 6.49D-03. 74 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 5.14D-07 8.81D-05. 14 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 8.28D-11 1.05D-06. 2 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 1.02D-14 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.690 -24.296 217.039 -3.309 -5.608 127.687 602.513 -115.860 498.483 -5.170 -26.665 242.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1937.200S Wed Aug 9 02:16:51 2017 -18.77711 -14.08783 -14.02589 -14.02163 -10.04086 -9.98218 -9.98178 -9.98143 -9.96243 -9.96150 -9.95746 -9.94980 -9.94062 -9.93929 -9.93901 -9.93824 -9.93478 -9.92611 -9.91506 -0.99308 -0.91201 -0.85044 -0.83935 -0.81005 -0.78357 -0.73975 -0.72887 -0.70960 -0.69887 -0.65008 -0.63212 -0.60233 -0.57134 -0.56979 -0.54422 -0.52273 -0.49427 -0.47091 -0.46268 -0.45923 -0.43837 -0.42602 -0.41866 -0.41033 -0.39778 -0.39688 -0.38865 -0.37922 -0.37506 -0.37158 -0.36748 -0.36025 -0.34562 -0.33974 -0.33349 -0.32231 -0.31951 -0.31215 -0.30916 -0.30518 -0.29788 -0.27812 -0.26476 -0.25197 -0.23955 -0.21432 -0.12516 -0.07656 -0.07038 -0.06120 -0.04374 -0.01848 -0.00344 -0.00063 0.04571 0.05796 0.07123 0.07668 0.07936 0.08102 0.09464 0.10349 0.10506 0.10951 0.12105 0.12177 0.12516 0.12806 0.13441 0.13943 0.14536 0.15485 0.15573 0.16519 0.17811 0.18505 0.19962 0.21189 0.21598 0.22178 0.22888 0.23421 0.23893 0.23945 0.24572 0.25074 0.26108 0.26245 0.27886 0.27948 0.28898 0.29765 0.30565 0.31134 0.31562 0.32092 0.32481 0.33092 0.34014 0.34334 0.35221 0.36146 0.37079 0.37932 0.38460 0.38525 0.39086 0.39855 0.39960 0.40420 0.41466 0.41951 0.43491 0.43760 0.44608 0.46708 0.47440 0.47708 0.48328 0.48911 0.50363 0.50775 0.51940 0.53828 0.57065 0.58101 0.59339 0.59688 0.60887 0.61244 0.61456 0.61492 0.62884 0.63524 0.65164 0.66171 0.68253 0.69912 0.73164 0.74481 0.76062 0.77676 0.78333 0.81846 0.84101 0.84588 0.87347 0.87848 0.89157 0.90901 0.93258 0.95011 0.95373 0.98945 1.00676 1.01126 1.02636 1.04119 1.04961 1.05765 1.06600 1.07621 1.09612 1.10602 1.12381 1.21261 1.22354 1.25422 1.27239 1.31276 1.32431 1.33324 1.34350 1.39143 1.46822 1.51502 1.63199 22.26550 22.32563 22.38488 22.45306 22.51082 22.52887 22.58440 22.59188 22.60786 22.61792 22.63257 22.65743 22.66947 22.72947 22.75234 31.46903 31.48104 31.50568 41.50618 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 30 31 32 O 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 H H -0.240887 -0.279562 -0.007593 -0.017602 0.373631 0.466519 -0.505641 -0.369261 -0.389260 -0.192021 -0.803241 0.231300 -0.135250 -0.779361 -0.193147 -0.264949 0.277307 -0.243385 -0.250462 0.266853 0.263041 0.241788 0.237722 0.228399 0.250979 0.229115 0.287400 0.266566 0.258995 0.258120 0.277638 0.256250 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 19 O N N N C C C C C C C C C C C C C C C -0.240887 -0.279562 -0.007593 -0.017602 0.373631 0.466519 -0.238788 -0.106220 -0.147472 0.045701 -0.094749 0.231300 0.152150 0.004319 0.084491 -0.008699 0.277307 -0.243385 -0.250462 0.00000 -3.76141932e+00 -1.75120598e-01 3.14131131e-02 2.98690195e+02 -2.42955701e+01 2.17038658e+02 -3.30867288e+00 -5.60794842e+00 1.27687357e+02 -9.0940 -3.4308 0.0001 0.0005 0.0005 3.4613 16.6127 28.4188 32.0225 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 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|A|A|A|A|A|A|A|A|A 16.0975 28.3547 31.9245 36.9917 57.4049 74.9458 82.3255 111.8806 115.1314 128.9868 140.9317 208.3171 223.7736 236.8218 248.8174 280.3049 301.0185 309.8679 369.6671 378.8542 435.6835 445.3150 458.6649 488.7645 491.5590 514.0207 558.0734 590.7476 593.4755 612.1192 624.4977 643.3109 693.8515 712.9919 789.5963 799.9908 861.8592 892.0835 901.0372 921.6367 924.1318 961.7558 986.5238 988.9720 991.6802 1000.0465 1009.6937 1033.1020 1049.8509 1093.8932 1120.1189 1150.8359 1180.4800 1205.5124 1223.3188 1254.0272 1277.0529 1298.0418 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