Gaussian 09 GINC-KIMIK2076 CBGUSER 000236358 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.16349999999983 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,14,15,10,9,21,13,16,6,5,8,7,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3;s4;s5;s6;s9;s9;s7;s11s13;s12s13;s1s5s6;s10;s10;s17;s18;s8s19s20;s11;s12;s5;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5503.inp" -scrdir="/scratch/" chk=000236358.chk nprocshared=4 mem=3GB #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 000236358 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 16 7 7 8 9 16 24 10 16 25 13 21 11 12 17 18 14 22 15 23 14 15 26 27 19 28 20 29 21 30 21 31 1.2123 1.2216 1.2205 1.1893 1.4236 1.4283 1.0232 1.4292 1.421 1.0229 1.4708 1.4489 1.417 1.4086 1.4143 1.4075 1.3884 1.0884 1.3896 1.0983 1.4066 1.4065 1.0971 1.0977 1.3912 1.0876 1.3901 1.0967 1.4081 1.094 1.4087 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 9 9 16 10 10 16 2 2 3 4 5 5 11 6 6 17 9 9 14 9 9 15 7 7 14 11 11 13 12 12 13 1 1 5 10 10 19 10 10 20 17 17 21 18 18 21 8 8 19 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 24 24 16 25 25 3 13 13 21 11 12 12 17 18 18 14 22 22 15 23 23 14 15 15 13 26 26 13 27 27 5 6 6 19 28 28 20 29 29 21 30 30 21 31 31 19 20 20 124.7427 115.7749 119.4824 124.7125 115.6358 119.6517 124.6997 117.5567 117.7435 118.7841 116.5743 122.9483 120.4774 116.4195 122.8186 120.7619 119.6019 120.9752 119.4229 119.6104 120.6799 119.7098 119.5163 119.7297 120.754 119.7103 120.8045 119.4852 119.8461 120.6036 119.5504 123.3406 124.0309 112.6285 119.4622 121.0363 119.5016 119.2251 120.819 119.9559 120.0487 120.2386 119.7127 120.484 120.3682 119.1478 115.7655 124.2163 120.0181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 16 16 24 24 9 9 24 24 16 16 25 25 10 10 25 25 2 2 3 3 4 4 5 5 12 12 5 5 11 11 6 6 18 18 6 6 17 17 9 9 22 22 9 9 23 23 7 7 15 15 7 7 14 14 10 10 28 28 10 10 29 29 17 17 30 30 18 18 31 31 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 9 9 16 16 16 16 10 10 10 10 16 16 16 16 13 13 13 13 21 21 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 11 12 11 12 1 6 1 6 17 18 17 18 1 5 1 5 14 15 14 15 19 20 14 22 14 22 15 23 15 23 19 28 19 28 20 29 20 29 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 21 30 21 30 21 31 21 31 8 20 8 20 8 19 8 19 -179.9606 0.0477 0.0124 -179.9793 0.0532 -179.946 -179.9189 0.0819 179.9773 -0.0224 -0.0311 179.9692 0.0413 -179.9595 -179.95 0.0492 0.0054 -179.9936 -179.9939 0.0071 179.9898 -0.0071 -179.9876 0.0144 0.0043 -179.9937 179.9867 -0.0186 -0.0048 179.99 -179.996 0.0072 0.0036 -179.9932 -179.9981 0.003 0.0022 -179.9966 -0.0005 179.9999 179.9975 -0.0021 0.0013 -179.9985 -179.9934 0.0067 179.9981 -0.0023 -0.0029 179.9967 -179.9985 0.0013 0.0025 -179.9977 -0.0064 179.9924 179.9904 -0.0108 -0.0052 179.9927 179.9937 -0.0084 -179.9935 0.0035 0.0077 -179.9953 179.9992 0.0024 0.0013 -179.9955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8330 LenP2D= 27036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.39D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00755 0.01045 0.01304 0.01310 0.01347 0.01360 0.01379 0.01406 0.01629 0.01750 0.01775 0.01826 0.01943 0.01955 0.02024 0.02033 0.02040 0.02043 0.02082 0.02091 0.02102 0.02113 0.02124 0.02136 0.02144 0.02147 0.05350 0.09675 0.15200 0.15430 0.15863 0.15999 0.16000 0.16000 0.16000 0.16007 0.16014 0.16036 0.18502 0.21910 0.22014 0.22064 0.22500 0.22734 0.23434 0.23584 0.24177 0.24935 0.24980 0.24998 0.25000 0.25001 0.25071 0.27228 0.31066 0.33747 0.33948 0.33987 0.34052 0.34220 0.34371 0.35002 0.35118 0.36033 0.37131 0.39905 0.40557 0.41054 0.41456 0.41581 0.41827 0.42656 0.43413 0.43689 0.43844 0.43889 0.44382 0.45588 0.45767 0.46487 0.47306 0.48555 0.58160 0.66718 0.94916 0.96769 0.97156 RFO step: Lambda=-5.79221536D-08. 1 2 0.00020401 0.00000003 0.00000002 0.00000001 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.38154 2.44512 2.44258 2.43511 2.67616 2.66404 1.93278 2.67365 2.66581 1.93323 2.78955 2.74523 2.69427 2.69087 2.69564 2.70099 2.64867 2.07365 2.65545 2.06026 2.67078 2.66867 2.06507 2.06585 2.64753 2.07404 2.64701 2.06099 2.68244 2.06937 2.68823 2.07048 2.22574 1.99853 2.05891 2.23045 1.99679 2.05594 2.16374 2.05870 2.06075 2.00313 2.03885 2.15464 2.08969 2.03640 2.15119 2.09559 2.10692 2.09337 2.08290 2.08601 2.08724 2.10994 2.07886 2.08597 2.11835 2.07311 2.12442 2.08566 2.09229 2.11042 2.08047 2.16542 2.16736 1.95040 2.09645 2.09350 2.09323 2.08316 2.08170 2.11833 2.09171 2.12364 2.06784 2.10289 2.11224 2.06805 2.00870 2.17790 2.09658 3.13974 -0.00181 -0.00073 3.14090 0.00004 -3.14148 3.14048 -0.00104 -3.14148 -0.00028 -0.00024 3.14096 -0.00198 3.13955 3.13997 -0.00169 -0.00105 3.14057 3.14072 -0.00084 -3.14133 0.00016 -3.14145 -0.00009 0.00011 3.14147 -3.14154 0.00018 0.00009 -3.14137 3.14105 -0.00035 -0.00015 -3.14156 -3.14109 0.00048 0.00010 -3.14152 -0.00019 3.14135 -3.14155 -0.00001 -0.00020 3.14133 3.14126 -0.00039 -3.14148 0.00016 0.00008 -3.14147 -3.14151 0.00014 0.00012 -3.14141 0.00012 -3.14146 3.14153 -0.00005 -0.00001 -3.14152 -3.14157 0.00010 3.14147 -0.00003 -0.00014 3.14155 -3.14152 -0.00003 -0.00001 3.14149 -0.00006 0.00000 -0.00001 0.00009 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00006 0.00001 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0.00006 0.00001 -0.00006 0.00002 -0.00003 0.00001 0.00005 0.00003 -0.00008 -0.00003 -0.00004 0.00009 0.00008 -0.00019 -0.00012 -0.00031 -0.00024 0.00003 0.00003 0.00011 0.00011 -0.00015 -0.00022 -0.00024 -0.00030 0.00004 0.00004 -0.00009 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00008 -0.00004 -0.00002 0.00003 -0.00006 -0.00001 0.00004 0.00020 0.00005 -0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00005 0.00000 -0.00008 -0.00012 -0.00003 -0.00001 -0.00005 -0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00009 -0.00008 -0.00012 0.00015 -0.00003 0.00015 -0.00007 -0.00008 0.00019 0.00001 0.00005 -0.00007 0.00010 -0.00003 -0.00007 0.00004 -0.00004 0.00000 0.00005 0.00002 -0.00007 -0.00004 -0.00006 0.00010 -0.00006 0.00000 0.00006 -0.00007 0.00001 0.00006 0.00013 0.00001 -0.00013 0.00002 -0.00002 0.00000 0.00005 0.00001 -0.00006 0.00004 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00004 -0.00002 -0.00002 0.00009 0.00009 -0.00017 -0.00010 -0.00029 -0.00021 0.00003 0.00003 0.00011 0.00010 -0.00013 -0.00021 -0.00021 -0.00029 0.00006 0.00005 -0.00009 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.38148 2.44513 2.44258 2.43519 2.67613 2.66403 1.93282 2.67358 2.66580 1.93327 2.78975 2.74528 2.69424 2.69087 2.69563 2.70098 2.64871 2.07363 2.65551 2.06026 2.67070 2.66855 2.06504 2.06584 2.64748 2.07402 2.64698 2.06101 2.68242 2.06937 2.68819 2.07047 2.22574 1.99862 2.05883 2.23034 1.99694 2.05591 2.16389 2.05863 2.06067 2.00332 2.03886 2.15470 2.08963 2.03651 2.15116 2.09552 2.10696 2.09332 2.08290 2.08606 2.08725 2.10988 2.07882 2.08591 2.11846 2.07305 2.12442 2.08572 2.09222 2.11044 2.08053 2.16555 2.16737 1.95027 2.09647 2.09349 2.09323 2.08321 2.08171 2.11826 2.09174 2.12364 2.06780 2.10289 2.11222 2.06807 2.00874 2.17791 2.09654 3.13972 -0.00184 -0.00064 3.14098 -0.00013 -3.14158 3.14020 -0.00125 -3.14145 -0.00026 -0.00013 3.14106 -0.00211 3.13934 3.13977 -0.00197 -0.00100 3.14063 3.14064 -0.00092 -3.14133 0.00016 -3.14146 -0.00010 0.00010 3.14146 -3.14152 0.00024 0.00010 -3.14132 3.14105 -0.00035 -0.00015 -3.14156 -3.14108 0.00050 0.00010 -3.14150 -0.00019 3.14135 -3.14155 -0.00001 -0.00021 3.14133 3.14121 -0.00044 -3.14148 0.00017 0.00008 -3.14146 -3.14151 0.00014 0.00012 -3.14142 0.00012 -3.14145 3.14152 -0.00005 -0.00001 -3.14152 3.14159 0.00008 3.14148 -0.00003 -0.00014 3.14154 -3.14152 -0.00003 -0.00001 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.000786 0.000204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.292705e-08 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 3 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 20 16 7 7 8 9 16 24 10 16 25 13 21 11 12 17 18 14 22 15 23 14 15 26 27 19 28 20 29 21 30 21 31 1.2603 1.2939 1.2926 1.2886 1.4162 1.4098 1.0228 1.4148 1.4107 1.023 1.4762 1.4527 1.4257 1.4239 1.4265 1.4293 1.4016 1.0973 1.4052 1.0902 1.4133 1.4122 1.0928 1.0932 1.401 1.0975 1.4007 1.0906 1.4195 1.0951 1.4226 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 16 10 10 16 2 2 3 4 5 5 11 6 6 17 9 9 14 9 9 15 7 7 14 11 11 13 12 12 13 1 1 5 10 10 19 10 10 20 17 17 21 18 18 21 8 8 19 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 24 24 16 25 25 3 13 13 21 11 12 12 17 18 18 14 22 22 15 23 23 14 15 15 13 26 26 13 27 27 5 6 6 19 28 28 20 29 29 21 30 30 21 31 31 19 20 20 127.5257 114.5074 117.9668 127.7955 114.4076 117.7969 123.9732 117.9546 118.0722 114.7708 116.8174 123.4519 119.7307 116.6773 123.2544 120.0683 120.7174 119.9412 119.3414 119.5194 119.5898 120.8908 119.11 119.5172 121.3728 118.7805 121.7201 119.4994 119.8793 120.9184 119.2023 124.0696 124.1805 111.7499 120.1176 119.949 119.9334 119.3562 119.2726 121.3712 119.8459 121.6754 118.4788 120.4868 121.0226 118.4906 115.09 124.7847 120.1252 -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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 16 16 24 24 9 9 24 24 16 16 25 25 10 10 25 25 2 2 3 3 4 4 5 5 12 12 5 5 11 11 6 6 18 18 6 6 17 17 9 9 22 22 9 9 23 23 7 7 15 15 7 7 14 14 10 10 28 28 10 10 29 29 17 17 30 30 18 18 31 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 9 9 16 16 16 16 10 10 10 10 16 16 16 16 13 13 13 13 21 21 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 11 12 11 12 1 6 1 6 17 18 17 18 1 5 1 5 14 15 14 15 19 20 14 22 14 22 15 23 15 23 19 28 19 28 20 29 20 29 13 26 13 26 13 27 13 27 11 26 11 26 12 27 12 27 21 30 21 30 21 31 21 31 8 20 8 20 8 19 8 179.8941 -0.1038 -0.0418 179.9602 0.0023 -179.9938 179.9363 -0.0598 -179.9935 -0.0162 -0.0135 179.9638 -0.1133 179.8828 179.9073 -0.0966 -0.0604 179.9417 179.9501 -0.0479 -179.9851 0.0094 -179.9919 -0.0051 0.0061 179.9929 -179.9969 0.0105 0.0052 -179.9874 179.9692 -0.0202 -0.0089 -179.9983 -179.9709 0.0275 0.0056 -179.9959 -0.0109 179.9864 -179.9977 -0.0004 -0.0115 179.9849 179.981 -0.0226 -179.9934 0.0093 0.0046 -179.9928 -179.9953 0.0082 0.0067 -179.9897 0.0068 -179.9921 179.9962 -0.0027 -0.0004 -179.9958 180.0011 0.0058 179.9932 -0.0016 -0.0078 179.9973 -179.9959 -0.0016 -0.0004 -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 = 0.0|-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 0 0 0 276.16349999999983 AuxInfo=1/0/N:17,18,19,20,11,12,14,15,10,9,21,13,16,6,5,8,7,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3;s4;s5;s6;s9;s9;s7;s11s13;s12s13;s1s5s6;s10;s10;s17;s18;s8s19s20;s11;s12;s5;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.488651 0.000000 6.827619 2.163173 0.000000 6.931497 14.420146 13.616691 0.000000 2.326593 6.323068 6.352521 8.564101 0.000000 2.327504 8.671238 8.504793 6.384196 2.370919 0.000000 6.546842 1.221585 1.220477 13.457924 5.678264 7.955172 0.000000 6.577798 14.016240 13.381437 1.189302 7.952734 5.664111 13.119079 0.000000 2.910137 4.941841 4.943728 9.676770 1.423612 3.731144 4.256352 9.162882 0.000000 2.918351 9.952936 9.604066 4.963538 3.737556 1.429226 9.161282 4.238442 5.023665 0.000000 4.308784 4.119926 4.723169 10.952836 2.416523 4.769363 3.758715 10.367110 1.417036 6.153269 0.000000 2.784728 4.724671 4.128547 9.707100 2.488386 4.403779 3.762608 9.357385 1.408588 5.476706 2.452930 0.000000 5.184701 2.306078 2.307412 12.115870 4.207641 6.490788 1.470816 11.728360 2.785536 7.716977 2.417012 2.419615 0.000000 5.265374 2.732570 3.573902 12.099941 3.695766 6.066650 2.486002 11.582459 2.424758 7.413088 1.388428 2.817320 1.406566 0.000000 4.116346 3.575190 2.740112 10.989205 3.742577 5.784706 2.488653 10.691597 2.418520 6.863959 2.813920 1.389567 1.406519 2.445405 0.000000 1.212300 7.433222 7.124584 7.184988 1.428294 1.421048 6.639437 6.637666 2.526710 2.524917 3.768819 3.003702 5.192210 4.944933 4.391499 0.000000 4.313017 11.085008 10.886449 4.690111 4.769288 2.416949 10.368648 3.711203 6.147199 1.414287 7.130510 6.763280 8.906176 8.458052 8.152260 3.761871 0.000000 2.793947 10.254454 9.606659 4.200920 4.409094 2.490810 9.337802 3.783873 5.476103 1.407466 6.767704 5.575306 7.958097 7.899021 6.908388 3.001310 2.453038 0.000000 5.273580 12.350833 12.023835 3.503473 6.070034 3.699131 11.580483 2.419861 7.410518 2.423032 8.461277 7.898080 10.131461 9.765692 9.284030 4.941105 1.391191 2.818421 0.000000 4.128065 11.613207 10.883111 2.816327 5.789708 3.743346 10.670380 2.525673 6.864314 2.413253 8.156974 6.911070 9.311321 9.285999 8.217085 4.389225 2.809532 1.390086 2.439672 0.000000 5.203710 12.598124 12.028833 2.274433 6.504448 4.219596 11.723446 1.448860 7.725054 2.791937 8.919383 7.967757 10.318570 10.141534 9.318751 5.198466 2.424895 2.429726 1.408133 1.408700 0.000000 4.845067 4.776163 5.679679 11.135456 2.636091 4.784428 4.628445 10.448534 2.186363 6.211723 1.088410 3.443136 3.401929 2.144085 3.902323 4.064304 7.008056 7.025908 8.382518 8.394840 9.003522 0.000000 2.067545 5.692864 4.796081 8.843068 2.754656 4.112959 4.643452 8.585622 2.183870 4.957405 3.451783 1.098346 3.415172 3.915666 2.156403 2.704477 6.324609 4.815344 7.337287 6.089158 7.242462 4.357853 0.000000 3.220819 6.635555 6.963795 8.895692 1.023195 2.514113 6.155913 8.168865 2.083362 3.942509 2.526256 3.371312 4.711943 3.911483 4.501763 2.127311 4.715070 4.877571 6.085800 6.208872 6.728571 2.297640 3.760460 0.000000 3.220949 8.778099 8.859203 6.968745 2.513581 1.022861 8.185979 6.123329 3.936475 2.086603 4.715920 4.872949 6.716533 6.083499 6.205844 2.122222 2.524642 3.372246 3.912688 4.499753 4.720894 4.498027 4.784094 2.223967 0.000000 6.315398 2.419083 3.901678 13.088557 4.581165 6.934363 2.690890 12.526501 3.428125 8.318617 2.166019 3.914243 2.168240 1.097139 3.433421 5.906918 9.283439 8.892094 10.622658 10.282009 11.079816 2.484973 5.012564 4.614567 6.834602 0.000000 4.560295 3.907736 2.431198 11.220175 4.647763 6.493386 2.696603 11.034891 3.420388 7.437189 3.911404 2.165370 2.169345 3.434384 1.097676 5.073487 8.785223 7.286422 9.827753 8.519787 9.716146 4.999770 2.492752 5.484906 7.026226 4.329501 0.000000 4.845566 11.071203 11.084929 5.626496 4.780701 2.634037 10.458513 4.566340 6.202275 2.183820 7.004951 7.018294 8.987723 8.376355 8.387933 4.055016 1.087566 3.442041 2.146711 3.897092 3.408197 6.718648 6.739667 4.493618 2.293822 9.106967 9.125288 0.000000 2.079004 9.541215 8.732513 4.900987 4.120184 2.756167 8.558995 4.679238 4.959642 2.182957 6.330982 4.818051 7.235155 7.340376 6.088251 2.704871 3.450189 1.096691 3.915110 2.158131 3.423222 6.748877 3.945261 4.790343 3.761073 8.381505 6.362008 4.354995 0.000000 6.317049 13.244876 13.011547 3.790851 6.927863 4.575632 12.520864 2.604424 8.306591 3.419761 9.276406 8.883184 11.060990 10.612754 10.272474 5.894895 2.159868 3.912315 1.093960 3.428975 2.169476 9.102005 8.371677 6.825891 4.605421 11.421156 10.855763 2.477680 5.008994 0.000000 4.570265 12.013094 11.098559 2.570621 6.496815 4.645489 11.003423 2.767315 7.436910 3.412222 8.788763 7.288897 9.708507 9.828957 8.519049 5.069664 3.904309 2.161070 3.425895 1.094946 2.164691 9.130695 6.362928 7.027495 5.480151 10.863582 8.686608 4.991834 2.491262 4.324152 0.000000 1.3908624 0.0848230 0.0799473 -14.09118 -14.08378 -14.08282 -10.08022 -9.99668 -9.99617 -9.97047 -9.94558 -9.94508 -9.94285 -9.94139 -9.94114 -9.93991 -9.93477 -9.93171 -9.92981 -1.17210 -1.10193 -1.03650 -1.00133 -0.91753 -0.89597 -0.82640 -0.81537 -0.75471 -0.73486 -0.72110 -0.71697 -0.67272 -0.63800 -0.61098 -0.60826 -0.57656 -0.55542 -0.55029 -0.54306 -0.52780 -0.50744 -0.50282 -0.48945 -0.45750 -0.45495 -0.44810 -0.44417 -0.43206 -0.42948 -0.42406 -0.42246 -0.42181 -0.41107 -0.40213 -0.38792 -0.38621 -0.37834 -0.36604 -0.35824 -0.34193 -0.32890 -0.31848 -0.30795 -0.27710 -0.26547 -0.26530 -0.26319 -0.25850 -0.24460 -0.24197 -0.22709 -0.15733 -0.13102 -0.12170 -0.07031 -0.06664 -0.05975 -0.03276 -0.01052 -0.00762 0.04058 0.05673 0.06822 0.08102 0.08767 0.09116 0.11244 0.11708 0.12623 0.13343 0.13740 0.14671 0.14918 0.15385 0.16252 0.16579 0.18269 0.19226 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1.13257 0.85900 0.98543 0.89442 1.39267 1.04785 0.91238 0.44885 0.18105 0.31909 1.15912 0.83116 0.81766 0.76363 0.95649 0.97315 1.18843 0.15995 0.17065 0.49803 1.15912 0.83116 0.81817 0.76285 0.95741 0.97448 1.18607 0.15877 0.16965 0.49627 1.15949 0.83052 0.90069 0.55726 1.02769 0.97412 0.98518 0.17583 0.05953 0.29527 1.16013 0.82973 0.93996 0.78973 1.05743 1.01852 0.71963 0.23353 0.03716 0.21222 1.17442 0.81403 0.77124 0.30852 0.82399 0.95131 0.79072 -0.09199 -0.23297 0.19108 1.17443 0.81402 0.77279 0.30729 0.82245 0.95222 0.78688 -0.09297 -0.22407 0.19081 1.17430 0.81409 0.74632 0.55223 0.91653 0.92988 0.80167 0.08842 0.15223 0.25930 1.17431 0.81406 0.75011 0.55781 0.95776 0.91657 0.77169 0.04049 0.06874 0.22975 1.17433 0.81399 0.76600 0.35319 0.80072 0.93712 0.85967 -0.05336 -0.23720 0.22983 1.17437 0.81404 0.75544 0.54793 0.95260 0.92864 0.74188 0.12269 0.10212 0.20950 1.17437 0.81399 0.75419 0.57789 0.92322 0.96363 0.73351 0.07737 0.14971 0.21358 1.17442 0.81433 0.79191 0.12050 0.85179 0.86824 0.79460 0.10898 0.03738 0.13794 1.17429 0.81410 0.74651 0.54467 0.91851 0.92868 0.80285 0.09311 0.15732 0.26211 1.17431 0.81406 0.75171 0.55081 0.96118 0.91495 0.76848 0.04615 0.07271 0.22912 1.17441 0.81401 0.75925 0.54384 0.94633 0.93860 0.72478 0.07600 0.10271 0.21136 1.17437 0.81400 0.75384 0.56542 0.92445 0.96856 0.72530 0.02543 0.14881 0.21237 1.17438 0.81390 0.77148 0.37547 0.85750 0.92822 0.81148 0.03196 -0.11741 0.23735 0.51751 0.24619 0.50022 0.18447 0.49655 0.20362 0.49636 0.20273 0.50576 0.20954 0.50519 0.20926 0.51835 0.24790 0.50161 0.18575 0.51009 0.22901 0.50847 0.22176 -0.8126 -7.0947 0.0937 7.1417 -210.7783 -105.5680 -122.2857 4.0257 -0.4934 -0.1180 -64.5677 40.6427 23.9250 4.0257 -0.4934 -0.1180 -6.2410 -47.2917 4.4570 -8.8245 -159.0256 4.7421 4.9425 5.9883 2.0917 -0.6525 -20773.7809 -914.1446 -122.4510 323.6292 -71.5019 23.4812 4.7975 -34.6737 6.3591 -2698.8882 -2384.2116 -202.9214 7.6668 -12.5248 3.4603 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 0 276.16349999999983 AuxInfo=1/0/N:17,18,19,20,11,12,14,15,10,9,21,13,16,6,5,8,7,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3;s4;s5;s6;s9;s9;s7;s11s13;s12s13;s1s5s6;s10;s10;s17;s18;s8s19s20;s11;s12;s5;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.674689 0.000000 6.992282 2.283428 0.000000 7.033504 14.686906 13.961953 0.000000 2.359278 6.394607 6.426153 8.591270 0.000000 2.361324 8.722248 8.589074 6.410423 2.334802 0.000000 6.675371 1.293904 1.292560 13.708779 5.700585 7.973973 0.000000 6.709172 14.234121 13.701310 1.288607 7.966937 5.683340 13.333571 0.000000 2.979410 5.025506 5.025192 9.768971 1.416165 3.705940 4.286535 9.236630 0.000000 2.986728 10.048573 9.755350 5.006495 3.705820 1.414833 9.234936 4.272702 5.023946 0.000000 4.383212 4.172705 4.798179 11.006038 2.420765 4.723227 3.770460 10.384713 1.425747 6.116976 0.000000 2.890175 4.813607 4.186501 9.923656 2.501266 4.440575 3.785216 9.567650 1.423946 5.569158 2.464551 0.000000 5.303609 2.375705 2.376037 12.326321 4.224641 6.501516 1.476165 11.907934 2.810370 7.775649 2.422692 2.438463 0.000000 5.376724 2.771795 3.650467 12.224546 3.718441 6.050942 2.491271 11.667103 2.457399 7.420669 1.401615 2.848040 1.413316 0.000000 4.243599 3.653159 2.781598 11.260346 3.764753 5.830200 2.495500 10.946535 2.444181 6.974363 2.823419 1.405206 1.412201 2.463718 0.000000 1.260255 7.537519 7.236712 7.248175 1.409752 1.410687 6.698301 6.703787 2.534770 2.537347 3.772205 3.060603 5.242361 4.981061 4.461777 0.000000 4.390017 11.112605 10.999549 4.747616 4.719244 2.418430 10.390469 3.724642 6.114038 1.426473 7.039417 6.832812 8.916755 8.404599 8.231412 3.772832 0.000000 2.897526 10.494225 9.889117 4.202333 4.442910 2.502489 9.547771 3.812369 5.569759 1.429300 6.835894 5.769098 8.142938 8.026775 7.138757 3.064191 2.474023 0.000000 5.377204 12.433561 12.204718 3.572339 6.043704 3.711401 11.662416 2.423666 7.413835 2.450157 8.401774 8.018923 10.195866 9.752215 9.424108 4.976491 1.401012 2.845704 0.000000 4.247609 11.884555 11.216746 2.804182 5.827532 3.760577 10.919559 2.547929 6.970494 2.442938 8.229891 7.135280 9.527116 9.427473 8.488107 4.460653 2.830735 1.400736 2.462830 0.000000 5.323152 12.792158 12.309293 2.310747 6.514240 4.236300 11.907993 1.452711 7.788036 2.823219 8.932253 8.154859 10.474386 10.215362 9.542925 5.257256 2.440743 2.451037 1.419488 1.422551 0.000000 4.895657 4.827804 5.768436 11.099214 2.631018 4.696064 4.651139 10.365682 2.190573 6.110169 1.097327 3.459033 3.417962 2.162396 3.920745 4.038668 6.837783 7.025733 8.232746 8.385966 8.925728 0.000000 2.173119 5.784881 4.851181 9.114559 2.752857 4.173998 4.669411 8.863360 2.179312 5.095186 3.450305 1.090242 3.433164 3.938210 2.176307 2.769004 6.452072 5.052968 7.523354 6.366388 7.491443 4.357135 0.000000 3.244683 6.672769 7.020971 8.856626 1.022785 2.446217 6.154000 8.101968 2.062345 3.855334 2.507057 3.373637 4.705700 3.906552 4.506511 2.094242 4.595789 4.857297 5.983228 6.181740 6.664239 2.264699 3.754021 0.000000 3.245147 8.738078 8.869629 6.988219 2.443849 1.023023 8.123505 6.118402 3.854680 2.060228 4.600135 4.853378 6.650785 5.989272 6.183232 2.093471 2.501639 3.375627 3.899954 4.503163 4.717087 4.337332 4.795091 2.112324 0.000000 6.420017 2.427911 3.974422 13.179317 4.603443 6.903561 2.690944 12.568582 3.458208 8.300403 2.183877 3.940505 2.170869 1.092788 3.445277 5.934043 9.193369 8.996515 10.566909 10.394516 11.116104 2.514019 5.030734 4.610845 6.723086 0.000000 4.699758 3.977233 2.437497 11.575160 4.672133 6.564891 2.693186 11.376319 3.443853 7.593625 3.916270 2.179063 2.166990 3.443733 1.093201 5.160400 8.917666 7.571248 10.034043 8.861937 10.014756 5.013578 2.526646 5.492175 7.028543 4.330848 0.000000 4.898852 10.988725 11.102439 5.707886 4.688269 2.628337 10.380009 4.591792 6.103748 2.191482 6.834756 7.018375 8.906201 8.231185 8.383267 4.036471 1.097533 3.467847 2.168403 3.928249 3.436893 6.467899 6.802333 4.329012 2.258183 8.920448 9.169913 0.000000 2.175249 9.847431 9.064720 4.899314 4.170506 2.748206 8.827154 4.718527 5.089383 2.181011 6.447482 5.048216 7.474218 7.524756 6.364763 2.766258 3.456286 1.090630 3.936131 2.177637 3.448219 6.801503 4.215470 4.792816 3.750005 8.547426 6.692354 4.360885 0.000000 6.424069 13.291447 13.169849 3.861770 6.901035 4.601503 12.574901 2.581917 8.298561 3.454947 9.196287 8.992859 11.101428 10.571956 10.395522 5.933926 2.184771 3.940254 1.095063 3.444035 2.167144 8.927998 8.549951 6.721973 4.609712 11.332424 11.045925 2.523769 5.030816 0.000000 4.708422 12.378436 11.523809 2.509427 6.567280 4.672236 11.343240 2.783490 7.594417 3.446887 8.920126 7.573100 10.004092 10.042060 8.866671 5.163996 3.925934 2.178172 3.444158 1.095653 2.170502 9.176440 6.698531 7.031786 5.492763 11.049859 9.116063 5.023465 2.533183 4.329164 0.000000 1.4638950 0.0821940 0.0778244 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= 210 210 210 210 211 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 8283 LenP2D= 26848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.67D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 209 209 209 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1019.40604338435 -1019.42819876711 -0.022155382754 -1012.78866129648 6.639537470630 -1019.36964701907 -6.580985722594 -1017.59496250466 1.774684514413 -1019.82288107712 -2.227918572469 -1019.83820719172 -0.015326114597 -1019.86404538316 -0.025838191437 -1019.86858909007 -0.004543706912 -1019.87280219311 -0.004213103041 -1019.87315370257 -0.000351509453 -1019.87318754188 -0.000033839312 -1019.87330276402 -0.000115222142 -1019.87320110114 0.000101662879 -1019.87331808197 -0.000116980833 -1019.87332364929 -0.000005567321 -1019.87332388395 -0.000000234654 -1019.87332406056 -0.000000176612 -1019.87332411833 -0.000000057771 -1019.87332412231 -0.000000003984 -1019.87332412251 -0.000000000201 -1019.87332412263 -0.000000000112 -1019.87332412261 0.000000000022 -1019.87332412 23 1.016496481055e+03 -5.279209312465e+03 1.794361778760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19685137e-01 -2.79128285e+00 3.68575075e-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 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000227984 0.065572197 -0.000918559 0.068267372 -0.069315197 0.001187659 0.014152124 0.096466067 -0.001129988 -0.026416827 0.131475696 -0.001983369 -0.005849511 0.006998868 -0.000119654 -0.000357063 0.007809333 -0.000119590 -0.066150594 -0.022466284 -0.000040448 0.011068021 -0.134488228 0.001949692 -0.015601217 -0.013226844 0.000094170 0.020042610 -0.016179207 0.000322977 -0.003582360 0.001725847 -0.000042393 -0.011360886 0.013422191 -0.000217344 -0.011571058 -0.002164271 -0.000023539 0.015427246 -0.005866028 0.000144042 0.012197472 0.009148287 -0.000051652 0.003105686 -0.073829131 0.001046328 -0.000594092 -0.000328919 0.000002148 0.007210573 0.017577522 -0.000217221 -0.007809928 -0.006342486 0.000048325 -0.003951636 0.008017997 -0.000128253 0.005039600 0.003380513 -0.000015712 -0.002217675 -0.004885788 0.000052255 0.004304298 -0.005940054 0.000097612 -0.000678995 0.001326942 -0.000021857 0.000832995 0.001049538 -0.000019994 -0.001154863 0.002388449 -0.000037837 0.000119366 -0.003006026 0.000036155 0.002654465 -0.005626485 0.000088482 -0.002971146 -0.005289255 0.000072734 -0.002765365 0.001670960 -0.000032215 -0.001160625 0.000923793 -0.000022955 0.134488228 0.027975146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1019.90417127858 -1019.90419189618 -0.000020617605 -1019.90418926782 0.000002628360 -1019.90419243565 -0.000003167834 -1019.90419275576 -0.000000320105 -1019.90419277567 -0.000000019913 -1019.90419278160 -0.000000005924 -1019.90419278552 -0.000000003923 -1019.90419278576 -0.000000000242 -1019.90419278580 -0.000000000039 -1019.90419278576 0.000000000040 -1019.90419279 11 1.015333628808e+03 -5.242723063780e+03 1.776811848119e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 402653184 MDV= 49610218 LenX= 49610218 LenY= 49556877 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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AuxInfo=1/0/N:17,18,19,20,11,12,14,15,10,9,21,13,16,6,5,8,7,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3;s4;s5;s6;s9;s9;s7;s11s13;s12s13;s1s5s6;s10;s10;s17;s18;s8s19s20;s11;s12;s5;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000236358 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.16349999999983 0 1 AuxInfo=1/0/N:17,18,19,20,11,12,14,15,10,9,21,13,16,6,5,8,7,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3;s4;s5;s6;s9;s9;s7;s11s13;s12s13;s1s5s6;s10;s10;s17;s18;s8s19s20;s11;s12;s5;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6172.inp" -scrdir="/scratch/" chk=000236358-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236358 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000124 0.000027 0.011531 0.003547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.738460e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1430.6734097651 230 544 230 74 74 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 31 31 31 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 0 276.16349999999983 AuxInfo=1/0/N:17,18,19,20,11,12,14,15,10,9,21,13,16,6,5,8,7,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3;s4;s5;s6;s9;s9;s7;s11s13;s12s13;s1s5s6;s10;s10;s17;s18;s8s19s20;s11;s12;s5;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.674689 0.000000 6.992282 2.283428 0.000000 7.033504 14.686907 13.961953 0.000000 2.359279 6.394607 6.426153 8.591270 0.000000 2.361324 8.722248 8.589073 6.410424 2.334801 0.000000 6.675371 1.293903 1.292560 13.708779 5.700585 7.973973 0.000000 6.709172 14.234121 13.701310 1.288607 7.966936 5.683340 13.333570 0.000000 2.979409 5.025506 5.025191 9.768971 1.416165 3.705939 4.286535 9.236630 0.000000 2.986729 10.048573 9.755350 5.006496 3.705820 1.414833 9.234936 4.272702 5.023946 0.000000 4.383212 4.172705 4.798178 11.006039 2.420765 4.723227 3.770460 10.384713 1.425748 6.116976 0.000000 2.890175 4.813607 4.186501 9.923656 2.501266 4.440574 3.785215 9.567650 1.423945 5.569158 2.464550 0.000000 5.303609 2.375705 2.376037 12.326321 4.224641 6.501516 1.476165 11.907934 2.810370 7.775649 2.422692 2.438462 0.000000 5.376723 2.771795 3.650467 12.224546 3.718440 6.050941 2.491271 11.667102 2.457399 7.420668 1.401615 2.848039 1.413315 0.000000 4.243599 3.653159 2.781598 11.260346 3.764753 5.830200 2.495500 10.946535 2.444181 6.974363 2.823419 1.405206 1.412201 2.463717 0.000000 1.260255 7.537518 7.236711 7.248176 1.409751 1.410687 6.698300 6.703787 2.534769 2.537348 3.772205 3.060602 5.242360 4.981060 4.461776 0.000000 4.390018 11.112605 10.999549 4.747617 4.719244 2.418430 10.390469 3.724642 6.114038 1.426473 7.039417 6.832812 8.916755 8.404598 8.231412 3.772832 0.000000 2.897526 10.494224 9.889117 4.202334 4.442910 2.502489 9.547770 3.812370 5.569759 1.429301 6.835894 5.769097 8.142937 8.026775 7.138757 3.064192 2.474024 0.000000 5.377204 12.433561 12.204717 3.572338 6.043704 3.711401 11.662415 2.423665 7.413835 2.450157 8.401775 8.018923 10.195866 9.752215 9.424108 4.976492 1.401012 2.845705 0.000000 4.247609 11.884555 11.216746 2.804183 5.827532 3.760577 10.919559 2.547929 6.970493 2.442938 8.229891 7.135280 9.527116 9.427472 8.488107 4.460654 2.830735 1.400736 2.462829 0.000000 5.323152 12.792157 12.309292 2.310747 6.514239 4.236299 11.907993 1.452711 7.788036 2.823219 8.932252 8.154858 10.474385 10.215362 9.542925 5.257256 2.440744 2.451037 1.419488 1.422551 0.000000 4.895657 4.827804 5.768436 11.099214 2.631018 4.696063 4.651139 10.365682 2.190573 6.110168 1.097327 3.459033 3.417962 2.162397 3.920745 4.038668 6.837782 7.025733 8.232746 8.385965 8.925728 0.000000 2.173120 5.784881 4.851181 9.114560 2.752858 4.173998 4.669411 8.863360 2.179312 5.095186 3.450305 1.090243 3.433164 3.938210 2.176307 2.769004 6.452072 5.052968 7.523354 6.366388 7.491442 4.357135 0.000000 3.244684 6.672769 7.020971 8.856626 1.022784 2.446216 6.154000 8.101968 2.062345 3.855334 2.507058 3.373637 4.705700 3.906552 4.506511 2.094241 4.595788 4.857297 5.983228 6.181740 6.664238 2.264699 3.754022 0.000000 3.245147 8.738078 8.869629 6.988219 2.443848 1.023022 8.123505 6.118402 3.854680 2.060227 4.600135 4.853378 6.650785 5.989272 6.183231 2.093470 2.501639 3.375627 3.899954 4.503162 4.717087 4.337332 4.795091 2.112324 0.000000 6.420017 2.427911 3.974422 13.179317 4.603443 6.903561 2.690944 12.568582 3.458209 8.300403 2.183877 3.940505 2.170869 1.092788 3.445278 5.934043 9.193370 8.996515 10.566909 10.394516 11.116104 2.514020 5.030734 4.610846 6.723086 0.000000 4.699758 3.977233 2.437497 11.575161 4.672134 6.564891 2.693186 11.376319 3.443853 7.593625 3.916270 2.179063 2.166990 3.443733 1.093202 5.160400 8.917667 7.571248 10.034043 8.861937 10.014756 5.013579 2.526646 5.492175 7.028543 4.330848 0.000000 4.898853 10.988725 11.102439 5.707886 4.688269 2.628338 10.380009 4.591791 6.103748 2.191481 6.834756 7.018375 8.906200 8.231185 8.383267 4.036472 1.097533 3.467847 2.168404 3.928249 3.436893 6.467899 6.802333 4.329012 2.258183 8.920448 9.169914 0.000000 2.175248 9.847430 9.064719 4.899315 4.170506 2.748206 8.827153 4.718527 5.089382 2.181011 6.447481 5.048216 7.474217 7.524755 6.364763 2.766258 3.456286 1.090630 3.936131 2.177638 3.448219 6.801502 4.215470 4.792815 3.750005 8.547425 6.692354 4.360885 0.000000 6.424070 13.291447 13.169849 3.861770 6.901035 4.601504 12.574901 2.581917 8.298561 3.454948 9.196287 8.992859 11.101428 10.571956 10.395522 5.933926 2.184772 3.940255 1.095063 3.444035 2.167145 8.927998 8.549951 6.721973 4.609712 11.332425 11.045926 2.523770 5.030817 0.000000 4.708421 12.378435 11.523808 2.509427 6.567280 4.672236 11.343239 2.783490 7.594416 3.446887 8.920126 7.573100 10.004091 10.042059 8.866671 5.163997 3.925935 2.178172 3.444158 1.095653 2.170502 9.176439 6.698531 7.031786 5.492762 11.049859 9.116063 5.023465 2.533184 4.329164 0.000000 C13H10N4O4 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 0 276.16349999999983 AuxInfo=1/0/N:17,18,19,20,11,12,14,15,10,9,21,13,16,6,5,8,7,1,4,2,3/E:(1,2)(3,4)(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,18.1,19.1,20.1,21.1/rA:31O1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s2s3;s4;s5;s6;s9;s9;s7;s11s13;s12s13;s1s5s6;s10;s10;s17;s18;s8s19s20;s11;s12;s5;s6;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4638951 0.0821940 0.0778244 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= 10731 NPrTT= 56416 LenC2= 8283 LenP2D= 26848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.67D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 209 209 209 210 210 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1019.40413356658 -1019.39761887259 0.006514693989 -1016.91979990022 2.477818972364 -1017.86799914350 -0.948199243275 -1019.72989350453 -1.861894361028 -1019.33142348342 0.398470021110 -1018.23172376993 1.099699713486 -1018.23168987487 0.000033895061 -1013.88952510953 4.342164765336 -998.822571203785 15.066953905748 -1017.73626760894 -18.913696405150 -1009.25131415277 8.484953456162 -1017.65148022815 -8.400166075376 -1019.71733701252 -2.065856784370 -1019.19437304971 0.522963962811 -1019.81817315517 -0.623800105461 -1019.85447200014 -0.036298844972 -1019.89814469062 -0.043672690479 -1019.90294809249 -0.004803401868 -1019.90399679610 -0.001048703611 -1019.90410555332 -0.000108757221 -1019.90416210686 -0.000056553542 -1019.90418049905 -0.000018392181 -1019.90418861646 -0.000008117415 -1019.90419291750 -0.000004301037 -1019.90419378541 -0.000000867916 -1019.90419396348 -0.000000178067 -1019.90419397623 -0.000000012745 -1019.90419397950 -0.000000003274 -1019.90419397967 -0.000000000173 -1019.90419397967 -0.000000000002 -1019.90419397967 0.000000000007 -1019.90419398 32 1.015333619868e+03 -5.242723071856e+03 1.776811848243e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 402653184 MDV= 49609842 LenX= 49609842 LenY= 49556501 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035458. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 1.87D+03 3.69D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 6.94D+02 6.44D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 1.79D+00 1.38D-01. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 2.62D-03 8.25D-03. 88 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 7.36D-07 9.82D-05. 25 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 9.09D-11 1.34D-06. 2 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 1.71D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.28D-14 Solved reduced A of dimension 487 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 460.574 -12.196 190.367 0.010 0.048 69.251 873.382 -78.498 515.763 0.068 0.260 103.312 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3993.800S 2017-12-16T08:11:46.000+01:00 -18.80175 -18.80152 -18.79760 -18.78454 -14.21328 -14.09400 -14.09381 -14.09235 -10.08547 -10.00552 -10.00468 -9.98240 -9.95429 -9.95349 -9.95346 -9.94960 -9.94936 -9.94767 -9.94152 -9.94126 -9.93820 -1.11051 -1.02657 -1.01731 -0.95505 -0.92531 -0.90640 -0.82753 -0.81466 -0.75870 -0.73658 -0.72343 -0.71828 -0.68149 -0.64462 -0.61874 -0.61285 -0.58488 -0.56203 -0.55616 -0.54798 -0.53201 -0.51305 -0.49103 -0.47103 -0.45968 -0.45025 -0.44974 -0.44444 -0.43514 -0.42797 -0.42507 -0.42059 -0.41464 -0.40479 -0.39968 -0.39228 -0.38605 -0.37941 -0.36117 -0.34911 -0.34676 -0.32119 -0.31907 -0.30553 -0.27419 -0.26620 -0.26605 -0.26357 -0.25801 -0.24821 -0.24039 -0.23192 -0.17442 -0.14679 -0.13947 -0.07848 -0.07512 -0.07163 -0.04322 -0.02221 -0.01660 0.03586 0.04864 0.06297 0.07007 0.07691 0.07973 0.09345 0.10952 0.11949 0.12911 0.13116 0.13624 0.14167 0.14572 0.15158 0.15381 0.15998 0.17447 0.18173 0.19585 0.21274 0.21442 0.21886 0.22952 0.24074 0.24209 0.24417 0.25871 0.26155 0.26465 0.26695 0.28412 0.29591 0.30087 0.30578 0.30837 0.31251 0.31706 0.32153 0.32859 0.33242 0.33338 0.34095 0.34633 0.35581 0.35935 0.36378 0.36402 0.37717 0.37842 0.38634 0.39154 0.39554 0.40281 0.40772 0.40863 0.43083 0.43801 0.44805 0.45121 0.45329 0.45932 0.46982 0.50978 0.51559 0.52001 0.52842 0.53087 0.53895 0.54826 0.57036 0.58151 0.58522 0.58565 0.59492 0.60053 0.62184 0.62787 0.62905 0.65715 0.67142 0.67343 0.68342 0.68734 0.69636 0.71615 0.73134 0.74264 0.74537 0.76249 0.77408 0.81185 0.83334 0.85789 0.86120 0.88214 0.88674 0.89383 0.90208 0.91733 0.93986 0.94670 0.94952 0.95709 1.01177 1.01495 1.04240 1.05271 1.07468 1.11312 1.13319 1.15770 1.18373 1.21694 1.27819 1.28594 1.31428 1.33245 1.37424 1.39072 1.42478 1.47389 1.48823 1.53961 1.58341 1.70172 1.74502 22.21994 22.27476 22.36295 22.50948 22.51640 22.53390 22.53685 22.58286 22.58983 22.67544 22.67623 22.73208 22.74009 31.34032 31.41821 31.44557 31.48091 41.44636 41.45787 41.51026 41.55422 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 O O O O N N N N C C C C C C C C C C C C C H H H H H H H H H H -0.262785 -0.215002 -0.209269 -0.225006 -0.499063 -0.496764 0.021481 -0.004785 0.501224 0.491975 -0.424949 -0.295581 0.393210 -0.344952 -0.362460 0.286903 -0.432562 -0.293533 -0.283756 -0.279205 0.132075 0.228789 0.316364 0.301011 0.300878 0.289761 0.289168 0.225736 0.312637 0.262721 0.275738 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 20 21 O O O O N N N N C C C C C C C C C C C C C -0.262785 -0.215002 -0.209269 -0.225006 -0.198052 -0.195886 0.021481 -0.004785 0.501224 0.491975 -0.196160 0.020783 0.393210 -0.055191 -0.073292 0.286903 -0.206826 0.019105 -0.021035 -0.003467 0.132075 0.00000 1.98204867e-01 2.83737171e+00 -2.93793839e-03 4.60574299e+02 -1.21963842e+01 1.90366555e+02 9.71499522e-03 4.80725511e-02 6.92513073e+01 -0.0007 -0.0002 0.0006 4.1714 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