Gaussian 09 GINC-KIMIK2063 CBGUSER 000286507 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:11,13,9,12,10,16,17,14,7,8,15,18,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s8;s9s10;s7;s12;s5s13;s1s4;s15;s16;s2s3s17;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29400.inp" -scrdir="/scratch/" chk=000286507.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 000286507 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 16 16 16 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 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 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 15 18 28 18 8 15 23 6 14 7 8 9 12 10 11 19 11 20 21 13 22 14 24 25 16 17 26 18 27 1.2175 1.3739 0.9973 1.2092 1.4269 1.4045 1.0318 1.3912 1.3289 1.4217 1.4544 1.4269 1.4327 1.3817 1.3729 1.0883 1.4207 1.0977 1.0916 1.371 1.0906 1.4339 1.0878 1.0975 1.5013 1.3351 1.0957 1.4821 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 8 15 6 5 5 7 6 6 9 4 4 6 7 7 11 8 8 11 9 9 10 7 7 13 12 12 14 5 5 13 1 1 4 15 15 17 16 16 18 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 15 23 23 14 7 8 8 9 12 12 6 10 10 11 19 19 11 20 20 10 21 21 13 22 22 14 24 24 13 25 25 4 16 16 17 26 26 18 27 27 3 17 17 112.5884 125.4575 115.0333 119.5092 118.5845 121.8254 119.1197 119.0549 119.7648 117.7337 122.5014 117.1913 123.4156 119.3931 119.9205 118.9222 121.1574 120.5454 120.7781 118.6766 121.3214 120.7144 117.9642 119.862 118.7909 121.347 118.8876 121.842 119.2703 123.1066 116.9982 119.8952 123.2112 123.3232 113.4656 119.8942 118.0805 122.0252 120.9078 123.057 116.0353 120.2552 109.5053 130.2396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 15 15 23 23 8 8 23 23 14 14 6 6 5 5 8 8 5 5 7 7 6 6 12 12 6 6 9 9 4 4 6 6 7 7 19 19 8 8 20 20 7 7 22 22 12 12 24 24 1 1 4 4 15 15 26 26 16 16 27 27 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 8 8 8 8 15 15 15 15 6 6 14 14 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 3 17 6 10 6 10 1 16 1 16 7 8 13 25 9 12 9 12 4 10 4 10 11 19 11 19 13 22 13 22 11 20 11 20 10 21 10 21 9 21 9 21 14 24 14 24 5 25 5 25 17 26 17 26 18 27 18 27 2 3 2 3 0.0012 179.9943 -179.9725 0.0299 0.0126 -179.985 0.0006 179.984 -179.9839 -0.0005 0.0007 -179.9997 -0.0006 179.9997 179.9998 -0.0004 0.0002 179.9999 0.0017 179.9994 -179.9986 -0.0009 0.0004 -179.9989 -179.9993 0.0014 0.0001 -179.9997 179.9999 0.0001 179.9986 -0.002 0.0011 -179.9996 -0.0002 179.9998 179.999 -0.001 -0.0005 179.9995 -179.9999 0.0001 -0.0001 -179.9996 179.9997 0.0002 0.0004 -180.0 179.9999 -0.0004 -0.0174 -179.9934 179.9992 0.0232 -179.9787 0.0076 -0.0037 179.9827 -179.9125 0.0797 0.1002 -179.9076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 6978 LenP2D= 23092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.29D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00749 0.01003 0.01210 0.01336 0.01495 0.01596 0.01632 0.01670 0.01724 0.01744 0.01844 0.01868 0.01888 0.01948 0.01994 0.02009 0.02036 0.02038 0.02097 0.02128 0.02148 0.02240 0.02287 0.02929 0.05799 0.12959 0.15430 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16054 0.16125 0.21539 0.21788 0.22061 0.22098 0.22299 0.22851 0.23317 0.24160 0.24253 0.24974 0.24995 0.25413 0.26384 0.30484 0.32426 0.33584 0.33932 0.34043 0.34163 0.34379 0.34631 0.34761 0.35031 0.35090 0.37019 0.38235 0.39187 0.39720 0.40312 0.41399 0.42082 0.42506 0.45133 0.46404 0.48225 0.48282 0.49493 0.50474 0.51627 0.57860 0.58585 0.83592 0.96925 RFO step: Lambda=-6.42496517D-08. 1 2 0.00057054 0.00000038 0.00000013 0.00000007 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 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 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 2.40385 2.65226 1.88139 2.37378 2.65557 2.63268 1.95435 2.61877 2.54434 2.72384 2.73527 2.70668 2.70858 2.65601 2.64228 2.07082 2.69862 2.06262 2.06986 2.64109 2.07122 2.70385 2.06728 2.07073 2.82229 2.57315 2.07638 2.79603 2.06850 1.90476 2.23745 1.94475 2.10098 2.06099 2.14765 2.04256 2.09297 2.07997 2.03984 2.16338 1.99538 2.19818 2.08962 2.08871 2.08548 2.10900 2.08649 2.08144 2.11526 2.12861 2.08942 2.06516 2.09056 2.08313 2.10950 2.07910 2.11798 2.08610 2.14822 2.03330 2.10166 2.16085 2.14828 1.97406 2.11407 2.08705 2.08206 2.11132 2.10429 2.06758 2.13206 1.93259 2.21854 0.00015 3.14144 -3.14159 0.00000 0.00005 -3.14154 -0.00022 -3.14134 3.14132 0.00020 0.00001 3.14159 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 0.00002 -3.14157 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00025 -3.14134 3.14138 -0.00022 3.14159 0.00000 0.00000 -3.14159 -3.14143 -0.00015 0.00016 3.14144 0.00002 -0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00006 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00007 -0.00002 0.00000 -0.00007 0.00007 -0.00002 0.00008 0.00000 -0.00001 0.00008 0.00002 0.00005 0.00001 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00010 0.00001 0.00000 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00005 -0.00007 0.00008 -0.00001 0.00001 0.00003 -0.00004 0.00009 -0.00009 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00006 -0.00006 0.00000 0.00004 -0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00005 -0.00005 0.00003 0.00007 -0.00009 0.00000 -0.00003 0.00002 0.00003 0.00005 -0.00008 0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00006 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00022 -0.00002 -0.00003 0.00014 -0.00009 -0.00001 -0.00010 -0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00008 -0.00001 0.00002 0.00009 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00002 0.00014 0.00004 0.00026 0.00003 -0.00005 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00009 0.00004 0.00005 0.00000 -0.00005 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00011 -0.00006 -0.00005 -0.00005 -0.00001 0.00006 0.00000 -0.00005 0.00004 0.00016 -0.00001 -0.00015 -0.00039 0.00040 0.00001 0.00003 -0.00013 -0.00011 0.00080 -0.00086 0.00094 -0.00071 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00001 -0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00088 -0.00086 0.00077 0.00078 0.00003 0.00001 0.00002 0.00000 -0.00043 0.00041 -0.00041 0.00043 -0.00002 -0.00015 -0.00004 -0.00003 0.00007 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00006 0.00002 0.00003 -0.00007 0.00002 0.00002 0.00010 -0.00002 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00015 -0.00002 0.00002 0.00019 0.00002 0.00024 0.00002 -0.00005 0.00003 0.00005 -0.00005 0.00009 -0.00005 0.00003 0.00002 -0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00007 0.00007 -0.00001 0.00008 -0.00007 -0.00002 0.00007 -0.00005 0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00004 -0.00004 0.00013 0.00001 -0.00014 -0.00005 -0.00003 0.00008 0.00003 0.00001 -0.00004 0.00026 -0.00010 -0.00016 -0.00039 0.00039 0.00001 0.00003 -0.00014 -0.00012 0.00084 -0.00092 0.00100 -0.00076 -0.00003 0.00001 0.00000 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00093 -0.00091 0.00081 0.00083 0.00004 0.00001 0.00002 0.00000 -0.00042 0.00041 -0.00040 0.00043 2.40383 2.65211 1.88135 2.37375 2.65564 2.63266 1.95432 2.61875 2.54433 2.72385 2.73533 2.70670 2.70861 2.65594 2.64230 2.07085 2.69872 2.06261 2.06986 2.64113 2.07124 2.70386 2.06729 2.07073 2.82244 2.57312 2.07639 2.79622 2.06852 1.90500 2.23747 1.94471 2.10101 2.06105 2.14761 2.04266 2.09292 2.07999 2.03986 2.16333 1.99538 2.19813 2.08967 2.08872 2.08540 2.10907 2.08648 2.08152 2.11518 2.12859 2.08949 2.06511 2.09057 2.08310 2.10952 2.07907 2.11801 2.08610 2.14822 2.03334 2.10162 2.16099 2.14829 1.97391 2.11402 2.08702 2.08214 2.11135 2.10430 2.06754 2.13232 1.93249 2.21838 -0.00024 -3.14135 -3.14158 0.00003 -0.00008 3.14152 0.00062 3.14093 -3.14086 -0.00055 -0.00001 -3.14159 0.00000 -3.14159 -3.14157 0.00002 0.00000 3.14159 -0.00002 3.14156 -3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 -0.00001 -3.14159 0.00000 0.00002 -3.14158 0.00000 3.14158 -3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00067 3.14093 -3.14100 0.00061 -3.14156 0.00001 0.00001 3.14159 3.14134 0.00026 -0.00024 -3.14131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.002618 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.038991e-07 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 15 16 16 17 17 15 18 28 18 8 15 23 6 14 7 8 9 12 10 11 19 11 20 21 13 22 14 24 25 16 17 26 18 27 1.2721 1.4035 0.9956 1.2562 1.4053 1.3932 1.0342 1.3858 1.3464 1.4414 1.4474 1.4323 1.4333 1.4055 1.3982 1.0958 1.428 1.0915 1.0953 1.3976 1.096 1.4308 1.094 1.0958 1.4935 1.3617 1.0988 1.4796 1.0946 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 18 8 8 15 6 5 5 7 6 6 9 4 4 6 7 7 11 8 8 11 9 9 10 7 7 13 12 12 14 5 5 13 1 1 4 15 15 17 16 16 18 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 15 23 23 14 7 8 8 9 12 12 6 10 10 11 19 19 11 20 20 10 21 21 13 22 22 14 24 24 13 25 25 4 16 16 17 26 26 18 27 27 3 17 17 109.1345 128.1966 111.4261 120.3773 118.0861 123.0515 117.0303 119.9182 119.1733 116.8742 123.9525 114.3269 125.9466 119.7266 119.6745 119.489 120.8365 119.5469 119.2577 121.1954 121.9604 119.7149 118.3247 119.7802 119.3544 120.8654 119.1238 121.3514 119.5248 123.0842 116.4994 120.4164 123.8077 123.0872 113.105 121.1275 119.5793 119.2931 120.9698 120.5668 118.4634 122.1581 110.7291 127.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 28 28 15 15 23 23 8 8 23 23 14 14 6 6 5 5 8 8 5 5 7 7 6 6 12 12 6 6 9 9 4 4 6 6 7 7 19 19 8 8 20 20 7 7 22 22 12 12 24 24 1 1 4 4 15 15 26 26 16 16 27 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 18 18 8 8 8 8 15 15 15 15 6 6 14 14 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 3 17 6 10 6 10 1 16 1 16 7 8 13 25 9 12 9 12 4 10 4 10 11 19 11 19 13 22 13 22 11 20 11 20 10 21 10 21 9 21 9 21 14 24 14 24 5 25 5 25 17 26 17 26 18 27 18 27 2 3 2 0.0084 -180.0085 -179.9998 0.0001 0.0031 180.0029 -0.0126 180.0146 -180.0157 0.0115 0.0007 -180.0003 -0.0001 -180.0004 -180.0009 -0.0009 0.0002 180.0003 0.0011 180.0013 -179.9999 0.0002 -0.0004 -180.0001 -180.0004 -0.0001 0.0004 180.0002 180.0004 0.0003 -180.0003 0.0001 -0.0005 -180.0001 0.0001 180.0002 -180.0002 -0.0001 0.0003 180.0003 179.9999 -0.0001 0.0002 -180.0001 180.0003 0.0001 -0.0003 -180.0001 -180.0001 0.0002 0.0145 180.0144 -180.0124 -0.0126 -180.0004 -0.0001 -0.0002 180.0 180.0095 -0.0085 0.0093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:11,13,9,12,10,16,17,14,7,8,15,18,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s8;s9s10;s7;s12;s5s13;s1s4;s15;s16;s2s3s17;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.975122 0.000000 5.168435 2.241424 0.000000 2.308334 5.984475 5.243540 0.000000 5.022903 8.426038 7.170974 2.783999 0.000000 4.338949 8.438078 7.526346 2.459272 1.391225 0.000000 5.308351 9.730146 8.922578 3.759345 2.458201 1.421697 0.000000 2.902692 7.283604 6.665534 1.426883 2.453613 1.454427 2.478906 0.000000 5.218814 10.002784 9.501273 4.262556 3.749759 2.464031 1.426900 2.836595 0.000000 2.795925 7.677594 7.438201 2.473131 3.707571 2.448851 2.823254 1.381658 2.435365 0.000000 4.154420 9.083606 8.847267 3.765499 4.208872 2.817838 2.423883 2.433602 1.372907 1.420667 0.000000 6.664572 10.875105 9.864051 4.902223 2.823392 2.443313 1.432739 3.776248 2.507141 4.255346 3.748995 0.000000 7.103078 10.847785 9.581037 5.047853 2.429749 2.777832 2.426584 4.232257 3.745614 5.054494 4.850183 1.370962 0.000000 6.341486 9.652346 8.257971 4.112888 1.328934 2.338964 2.777070 3.663464 4.202758 4.787401 4.996579 2.415549 1.433881 0.000000 1.217548 4.781764 4.454380 1.404521 4.181236 3.793274 4.989473 2.516706 5.231724 3.002549 4.421853 6.225942 6.445609 5.508814 0.000000 2.396825 3.585447 2.957365 2.430216 4.874748 4.863957 6.189396 3.802367 6.613658 4.482610 5.895279 7.294383 7.281307 6.140811 1.501319 0.000000 2.839058 2.333242 2.444202 3.662392 6.204518 6.120911 7.398729 4.950649 7.687122 5.404503 6.822031 8.562579 8.602513 7.475501 2.456500 1.335086 0.000000 4.320652 1.373922 1.209203 4.880264 7.166361 7.295563 8.637685 6.250192 9.045636 6.828599 8.249236 9.709665 9.595689 8.359362 3.835776 2.451893 1.482082 0.000000 6.224088 11.062437 10.589411 5.350703 4.626009 3.442660 2.173112 3.924877 1.088286 3.428355 2.148330 2.735046 4.097098 4.851526 6.302425 7.697460 8.754563 10.124640 0.000000 2.086261 7.060927 7.124916 2.740400 4.609306 3.456313 3.920382 2.160115 3.412253 1.097698 2.172533 5.352759 6.131354 5.773623 2.714567 4.202423 4.894778 6.367674 4.313535 0.000000 4.545391 9.519178 9.510806 4.629777 5.299874 3.909066 3.422344 3.403176 2.146456 2.159672 1.091571 4.648576 5.836625 6.070677 5.057248 6.557845 7.343390 8.808651 2.493516 2.459273 0.000000 7.481625 11.860416 10.918858 5.875944 3.913945 3.429988 2.178824 4.652599 2.735925 4.895433 4.100422 1.090610 2.150492 3.421211 7.152573 8.292730 9.535792 10.725170 2.511221 5.971610 4.822150 0.000000 3.213704 6.109634 4.991464 1.031793 2.320445 2.553438 3.969764 2.084835 4.766632 3.353749 4.518428 4.877872 4.738168 3.590278 2.113029 2.555893 3.888420 4.870882 5.833916 3.751200 5.469283 5.927541 0.000000 8.182054 11.807916 10.440381 6.092087 3.390755 3.864285 3.429382 5.318595 4.653982 6.127568 5.842237 2.153271 1.087838 2.182820 7.494818 8.265428 9.595088 10.529020 4.832813 7.209687 6.785660 2.512251 5.710335 0.000000 7.005297 9.826100 8.228037 4.707908 2.072421 3.324500 3.874547 4.525300 5.299905 5.745245 6.060168 3.408394 2.197583 1.097543 6.050860 6.446300 7.770426 8.486763 5.937096 6.677463 7.141558 4.332218 3.988717 2.512792 0.000000 3.339327 4.024856 2.727646 2.596367 4.498711 4.799938 6.201253 4.019915 6.848363 4.968497 6.329169 7.142837 6.926406 5.664216 2.236796 1.095727 2.129459 2.699262 7.934890 4.903381 7.114966 8.193042 2.265863 7.838890 5.801461 0.000000 2.589929 2.443284 3.346617 4.085593 6.799434 6.503766 7.672034 5.193427 7.758822 5.365067 6.742035 8.934219 9.129973 8.109686 2.710494 2.144331 1.100969 2.200251 8.788475 4.658988 7.108254 9.845251 4.542726 10.162766 8.516526 3.124520 0.000000 5.950794 0.997266 2.369473 6.825288 9.149022 9.260095 10.583881 8.163362 10.918317 8.622891 10.035158 11.683004 11.578586 10.333126 5.686797 4.398073 3.231551 1.983630 11.986036 8.036925 10.496160 12.689789 6.854164 12.506557 10.424022 4.668911 3.438730 0.000000 1.0195997 0.1687950 0.1448200 -10.04117 -10.01758 -9.96539 -9.95784 -9.95274 -9.93784 -9.93528 -9.93452 -9.93425 -9.92688 -9.91707 -9.91520 -9.90902 -1.03877 -0.98978 -0.95079 -0.89273 -0.86384 -0.78921 -0.75520 -0.74544 -0.70075 -0.69094 -0.64215 -0.60106 -0.59487 -0.58467 -0.54005 -0.52667 -0.49439 -0.48887 -0.48139 -0.46835 -0.44680 -0.42344 -0.41731 -0.41568 -0.41517 -0.40450 -0.39844 -0.38556 -0.38222 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1.17912 1.18508 1.24358 1.28261 1.30684 1.36122 1.38391 1.41762 1.46448 1.50174 1.54691 1.69800 1.72538 22.25502 22.32288 22.44822 22.45326 22.53350 22.53961 22.57151 22.60285 22.65646 22.69634 22.71173 22.72823 22.78474 31.50328 31.53447 41.45122 41.53277 41.55275 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 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80932 -18.76799 -18.74952 -14.04805 -14.01629 -10.04117 -10.01758 -9.96539 -9.95784 -9.95274 -9.93784 -9.93528 -9.93452 -9.93425 -9.92688 -9.91707 -9.91520 -9.90902 -1.03877 -0.98978 -0.95079 -0.89273 -0.86384 -0.78921 -0.75520 -0.74544 -0.70075 -0.69094 -0.64215 -0.60106 -0.59487 -0.58467 -0.54005 -0.52667 -0.49439 -0.48887 -0.48139 -0.46835 -0.44680 -0.42344 -0.41731 -0.41568 -0.41517 -0.40450 -0.39844 -0.38556 -0.38222 -0.37779 -0.37118 -0.35850 -0.34073 -0.33693 -0.32676 -0.32290 -0.30404 -0.28307 -0.26867 -0.26225 -0.24489 -0.24091 -0.22553 -0.22164 -0.20335 -0.11620 -0.09083 -0.05986 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1.13241 0.85927 0.96965 0.83762 1.32301 1.07099 1.02634 0.44113 0.19239 0.37349 1.13232 0.85942 0.95134 0.87927 0.99201 1.21172 1.25996 0.19824 0.42130 0.51810 1.13245 0.85923 0.97473 0.82763 1.30617 1.08012 1.02487 0.45150 0.19144 0.36523 1.15916 0.83107 0.82391 0.76649 0.96298 1.00785 1.13854 0.12003 0.19186 0.47386 1.15968 0.83039 0.87997 0.74293 1.14524 0.95828 0.84164 0.24717 -0.04754 0.29505 1.17430 0.81376 0.75440 0.44796 0.93182 0.86158 0.80679 0.10756 0.08049 0.22830 1.17431 0.81387 0.75877 0.39375 0.91837 0.93477 0.77480 -0.29544 -0.15791 0.20822 1.17436 0.81394 0.76520 0.30069 0.82786 0.94530 0.80885 -0.07946 -0.13348 0.19946 1.17433 0.81403 0.75159 0.54013 0.95079 0.91234 0.77525 0.19194 0.08207 0.24722 1.17432 0.81403 0.75102 0.57285 0.95746 0.92560 0.75692 0.07668 0.09079 0.22918 1.17438 0.81405 0.75418 0.54289 0.92295 0.95293 0.74557 -0.04831 0.14369 0.23841 1.17439 0.81399 0.75924 0.52355 0.94208 0.94160 0.73458 0.15698 0.04260 0.22801 1.17436 0.81413 0.75586 0.50760 0.92749 0.94108 0.76207 0.06250 -0.00711 0.24285 1.17441 0.81415 0.76963 0.50155 0.89150 0.95003 0.74655 0.15618 0.16436 0.21467 1.17446 0.81409 0.79244 0.20352 0.88394 0.88074 0.75899 0.07973 0.02167 0.15337 1.17443 0.81394 0.76223 0.55327 0.92916 0.94437 0.73071 0.04279 0.12818 0.23116 1.17440 0.81405 0.76225 0.52307 0.91370 0.95564 0.74518 -0.00013 0.11956 0.21066 1.17456 0.81397 0.80944 0.19622 0.86474 0.87519 0.74208 0.11501 0.08790 0.16305 0.51818 0.24204 0.50103 0.18300 0.51703 0.24772 0.51695 0.23213 0.47915 0.17920 0.51606 0.24714 0.51612 0.23869 0.51011 0.23596 0.50026 0.21172 0.47013 0.14837 3.5374 0.8446 0.0015 3.6368 -75.4071 -103.2504 -106.9859 1.9462 -0.0105 0.0146 19.8074 -8.0359 -11.7714 1.9462 -0.0105 0.0146 -25.8219 -4.2365 -0.0284 70.4999 7.1261 0.1030 -14.3301 1.9142 0.0066 -0.0688 -5471.7438 -1274.8004 -109.3476 36.2439 -0.5835 111.5781 0.0882 0.0523 0.0211 -1536.7643 -1318.7671 -268.1906 0.4406 -0.0651 4.1109 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 0 232.15069999999992 AuxInfo=1/0/N:11,13,9,12,10,16,17,14,7,8,15,18,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s8;s9s10;s7;s12;s5s13;s1s4;s15;s16;s2s3s17;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070915 0.000000 5.206402 2.329064 0.000000 2.351836 6.034142 5.182677 0.000000 4.972058 8.219152 6.792606 2.656522 0.000000 4.385387 8.405052 7.320851 2.397017 1.385796 0.000000 5.423434 9.767227 8.756636 3.733133 2.485328 1.441392 0.000000 2.970282 7.345207 6.587767 1.405269 2.416339 1.447443 2.500775 0.000000 5.383772 10.150855 9.442107 4.262169 3.768529 2.478278 1.432316 2.861513 0.000000 2.940265 7.869948 7.485431 2.503816 3.704431 2.467398 2.863434 1.405498 2.471490 0.000000 4.326197 9.296563 8.875608 3.778433 4.212017 2.827490 2.447356 2.448328 1.398232 1.428048 0.000000 6.751673 10.820640 9.583693 4.843976 2.847505 2.449448 1.433320 3.784112 2.529649 4.294848 3.786054 0.000000 7.131137 10.660368 9.166620 4.954206 2.441976 2.779981 2.448999 4.227077 3.786202 5.090944 4.894194 1.397605 0.000000 6.315282 9.398547 7.800299 4.002359 1.346409 2.343101 2.805880 3.647660 4.235535 4.809002 5.024063 2.438657 1.430814 0.000000 1.272065 4.854395 4.434968 1.393152 4.026629 3.744755 4.999293 2.517310 5.296540 3.092109 4.512456 6.192064 6.347351 5.366605 0.000000 2.433710 3.649378 2.942900 2.409226 4.635339 4.757447 6.134409 3.775327 6.630372 4.554311 5.959183 7.172268 7.071779 5.886022 1.493492 0.000000 2.893551 2.372572 2.451533 3.676660 5.996533 6.063610 7.406095 4.972886 7.782662 5.540443 6.968276 8.497069 8.431501 7.245260 2.487396 1.361650 0.000000 4.372466 1.403516 1.256151 4.879276 6.900915 7.193377 8.591498 6.247490 9.098404 6.945447 8.368236 9.571290 9.335192 8.044502 3.856074 2.473207 1.479594 0.000000 6.403971 11.231597 10.536599 5.357714 4.666626 3.470876 2.190354 3.957327 1.095833 3.465418 2.174101 2.782213 4.168300 4.909704 6.379110 7.724645 8.866424 10.191248 0.000000 2.247957 7.316011 7.246194 2.770100 4.574503 3.455227 3.954926 2.160167 3.459242 1.091494 2.201219 5.386181 6.150867 5.767835 2.829676 4.317189 5.081909 6.544680 4.366451 0.000000 4.760966 9.825553 9.622402 4.668232 5.306855 3.922708 3.441695 3.428787 2.161730 2.173326 1.095321 4.684592 5.883682 6.101314 5.194399 6.680635 7.563489 9.008820 2.502900 2.513275 0.000000 7.613111 11.852947 10.666330 5.840577 3.943546 3.449350 2.189962 4.681644 2.780330 4.960193 4.166886 1.096043 2.174016 3.443125 7.155180 8.204043 9.512557 10.624338 2.583122 6.038810 4.888463 0.000000 3.268687 6.156829 4.918719 1.034198 2.088432 2.405840 3.846059 2.026364 4.680240 3.348840 4.470794 4.705478 4.523796 3.368043 2.113678 2.548113 3.908650 4.872282 5.751012 3.765777 5.450564 5.771775 0.000000 8.210352 11.581331 9.975312 6.000683 3.412163 3.872814 3.452550 5.319323 4.698797 6.170858 5.894047 2.177384 1.093959 2.187850 7.392140 8.039163 9.400759 10.231410 4.909715 7.236963 6.840920 2.529080 5.497693 0.000000 6.928414 9.456591 7.654611 4.576669 2.080902 3.323156 3.901501 4.496833 5.330409 5.754496 6.080404 3.434752 2.198985 1.095785 5.860037 6.123170 7.451616 8.066916 5.996216 6.653242 7.165581 4.357074 3.758348 2.524701 0.000000 3.397134 4.042248 2.642275 2.603047 4.239493 4.679630 6.114446 3.999644 6.831532 5.035906 6.369615 6.974331 6.664386 5.365909 2.248980 1.098772 2.127311 2.678677 7.922352 5.011316 7.207596 8.048313 2.282173 7.552733 5.428800 0.000000 2.600243 2.522503 3.386833 4.072334 6.601037 6.453121 7.701108 5.205039 7.881003 5.497403 6.907304 8.901858 8.993861 7.904363 2.711252 2.137331 1.094604 2.220612 8.934346 4.844380 7.357273 9.864916 4.537012 10.009188 8.224894 3.105541 0.000000 6.026259 0.995589 2.401597 6.824627 8.859959 9.157675 10.548444 8.172810 11.006641 8.775405 10.203452 11.540281 11.288673 9.978838 5.720121 4.415899 3.237490 1.969037 12.094481 8.264078 10.767280 12.592200 6.840743 12.166631 9.941842 4.624318 3.508126 0.000000 0.9533223 0.1732960 0.1466396 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 6988 LenP2D= 23091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.76D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.196088904257 -835.287967008510 -0.091878104253 -835.378586490089 -0.090619481578 -834.901875664771 0.476710825317 -835.479945294201 -0.578069629430 -835.517980456952 -0.038035162750 -835.519762472147 -0.001782015195 -835.519843857294 -0.000081385147 -835.519874255428 -0.000030398134 -835.519879466543 -0.000005211115 -835.520029673915 -0.000150207372 -835.520029725545 -0.000000051630 -835.520029837824 -0.000000112279 -835.520029932219 -0.000000094395 -835.520029953305 -0.000000021085 -835.520029954012 -0.000000000707 -835.520029954086 -0.000000000074 -835.520029954058 0.000000000028 -835.520029954 18 8.323097648122e+02 -4.254595707219e+03 1.434873703848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39172116e+00 3.32286843e-01 5.76478137e-04 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 8 8 8 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 -0.011300720 -0.071776630 0.000010655 -0.023208327 -0.024203798 0.000050447 0.008401600 0.072647102 -0.000121655 0.008516062 0.001516137 -0.000002746 -0.018822558 -0.010616596 -0.000006360 -0.013225511 0.006444731 -0.000000581 0.010609377 -0.004480196 0.000000620 -0.011123565 0.026758248 -0.000006555 0.014821521 0.007502353 0.000003853 -0.004668189 -0.025684652 -0.000003823 -0.009757282 -0.010115793 -0.000001656 0.001642187 -0.017852197 -0.000000954 -0.004331757 0.019343464 0.000000256 0.009958673 0.008744518 0.000002722 0.009204018 0.068262055 0.000022587 0.030028720 0.005226717 -0.000047941 -0.025715360 -0.007373446 -0.000016463 0.003085457 -0.050226614 0.000097986 0.004996576 -0.002105456 -0.000000065 0.002988811 0.005760796 0.000002462 0.000936496 -0.002259641 -0.000000160 0.003438045 -0.001383463 0.000000548 0.004132007 -0.003409568 0.000003199 0.003223435 0.002823477 0.000000851 -0.000365736 -0.000726493 -0.000000161 -0.003455479 0.002137350 0.000008118 0.004575731 0.003862713 0.000013033 0.005415769 0.001184882 -0.000008218 0.072647102 0.017137840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.534025083516 -835.534041948571 -0.000016865055 -835.534041228715 0.000000719856 -835.534042096929 -0.000000868215 -835.534042109549 -0.000000012620 -835.534042127100 -0.000000017551 -835.534042127715 -0.000000000615 -835.534042127739 -0.000000000023 -835.534042127768 -0.000000000029 -835.534042128 9 8.316378692302e+02 -4.244556363518e+03 1.430221095591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 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 V V V V V V V V V V V 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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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85919 0.97331 0.86250 1.31611 1.03466 1.02463 0.45259 0.21953 0.38660 1.13239 0.85935 0.95610 0.89287 0.99042 1.18673 1.26158 0.21112 0.41033 0.51823 1.13255 0.85915 0.97803 0.85272 1.30210 1.04685 1.02187 0.46664 0.20724 0.37868 1.15914 0.83106 0.82626 0.75483 0.97071 1.02320 1.12838 0.09553 0.19652 0.46292 1.15969 0.83038 0.87878 0.75875 1.14451 0.94759 0.84764 0.27771 -0.05918 0.30315 1.17430 0.81375 0.75443 0.45705 0.93028 0.86332 0.80352 0.10619 0.05364 0.22978 1.17434 0.81389 0.75843 0.40412 0.91093 0.93136 0.77291 -0.29681 -0.15715 0.20831 1.17435 0.81396 0.76546 0.30669 0.83349 0.94613 0.80421 -0.08953 -0.13193 0.19901 1.17436 0.81407 0.75016 0.56178 0.94241 0.90483 0.77253 0.18686 0.07831 0.25146 1.17435 0.81406 0.75239 0.57321 0.94872 0.91876 0.75485 0.08184 0.10837 0.22986 1.17441 0.81409 0.75517 0.54787 0.91338 0.94840 0.74057 -0.05292 0.13353 0.24292 1.17442 0.81402 0.75871 0.54170 0.94288 0.92905 0.72855 0.16175 0.03858 0.23075 1.17439 0.81416 0.75614 0.51282 0.92249 0.93379 0.75912 0.04334 0.01345 0.24631 1.17442 0.81416 0.77003 0.50011 0.89410 0.94203 0.74465 0.15524 0.16389 0.21623 1.17451 0.81413 0.79055 0.22508 0.87300 0.87284 0.75331 0.10032 0.01561 0.16589 1.17446 0.81397 0.76367 0.55575 0.92529 0.94136 0.72147 0.03824 0.12720 0.23163 1.17442 0.81407 0.76342 0.52292 0.91032 0.95260 0.73993 -0.00044 0.12129 0.21438 1.17465 0.81399 0.80867 0.23220 0.83856 0.87271 0.72791 0.10643 0.08054 0.17626 0.51419 0.24734 0.50432 0.18147 0.51487 0.25256 0.51409 0.23644 0.47362 0.17213 0.51300 0.25269 0.51624 0.23478 0.50817 0.23674 0.50299 0.20781 0.47312 0.14586 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 O O O 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 -0.261621 -0.419113 -0.245834 -0.448554 -0.089016 -0.186262 0.479673 0.378166 -0.436767 -0.356414 -0.217421 -0.320407 -0.176017 -0.374856 0.214762 -0.293030 -0.212903 0.168057 0.238469 0.314208 0.232570 0.249463 0.354246 0.234309 0.248981 0.255088 0.289203 0.381023 0.00000 1.67963918e+00 5.09764249e-01 -9.52906021e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2692 1.2957 -0.0002 4.4615 -76.3125 -103.5549 -107.5227 0.1932 -0.0014 0.0008 19.4842 -7.7582 -11.7260 0.1932 -0.0014 0.0008 -12.0521 0.8340 -0.0501 73.9138 24.0304 -0.0250 -13.2875 3.6022 -0.0202 0.0039 -5424.9975 -1370.0837 -110.5116 -39.7231 0.0389 183.7295 -0.0084 0.1305 -0.0249 -1488.0570 -1294.3255 -285.6852 -0.0006 0.0497 29.5314 0 -835.5340421 8.294E-9 2.875E-5 14.4860208,-5.7680244,-8.7179964,0.143658,-0.0010621,0.0006205 C01 [X(C13H10N2O3)] 1.6796392 0.5097642 -0.0000953 @ -0.000012291 -0.000016371 0.000022969 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-0.000000153 232.15069999999992 AuxInfo=1/0/N:11,13,9,12,10,16,17,14,7,8,15,18,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s8;s9s10;s7;s12;s5s13;s1s4;s15;s16;s2s3s17;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000286507 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:11,13,9,12,10,16,17,14,7,8,15,18,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s8;s9s10;s7;s12;s5s13;s1s4;s15;s16;s2s3s17;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29907.inp" -scrdir="/scratch/" chk=000286507-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 000286507 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 16 16 16 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 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 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 (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| 0.000160 0.000039 0.003175 0.000870 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.055165e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1147.1633800142 200 472 200 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15069999999992 AuxInfo=1/0/N:11,13,9,12,10,16,17,14,7,8,15,18,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s8;s9s10;s7;s12;s5s13;s1s4;s15;s16;s2s3s17;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070914 0.000000 5.206401 2.329063 0.000000 2.351836 6.034142 5.182677 0.000000 4.972058 8.219153 6.792607 2.656522 0.000000 4.385386 8.405052 7.320851 2.397016 1.385796 0.000000 5.423434 9.767227 8.756636 3.733133 2.485328 1.441392 0.000000 2.970283 7.345207 6.587767 1.405269 2.416339 1.447442 2.500774 0.000000 5.383772 10.150855 9.442106 4.262169 3.768529 2.478278 1.432316 2.861513 0.000000 2.940265 7.869949 7.485431 2.503816 3.704432 2.467398 2.863434 1.405498 2.471489 0.000000 4.326197 9.296563 8.875608 3.778433 4.212017 2.827489 2.447356 2.448328 1.398232 1.428048 0.000000 6.751673 10.820639 9.583692 4.843976 2.847505 2.449448 1.433320 3.784111 2.529648 4.294848 3.786054 0.000000 7.131137 10.660368 9.166620 4.954206 2.441975 2.779981 2.448999 4.227077 3.786202 5.090944 4.894194 1.397606 0.000000 6.315282 9.398547 7.800298 4.002359 1.346408 2.343101 2.805880 3.647659 4.235535 4.809002 5.024063 2.438657 1.430815 0.000000 1.272065 4.854395 4.434967 1.393152 4.026629 3.744754 4.999293 2.517311 5.296540 3.092109 4.512456 6.192064 6.347351 5.366604 0.000000 2.433711 3.649377 2.942900 2.409226 4.635339 4.757447 6.134409 3.775328 6.630373 4.554312 5.959183 7.172268 7.071780 5.886022 1.493492 0.000000 2.893551 2.372572 2.451533 3.676661 5.996534 6.063610 7.406095 4.972887 7.782662 5.540444 6.968277 8.497069 8.431501 7.245260 2.487396 1.361650 0.000000 4.372465 1.403516 1.256150 4.879276 6.900915 7.193377 8.591497 6.247490 9.098404 6.945447 8.368236 9.571289 9.335192 8.044501 3.856074 2.473206 1.479594 0.000000 6.403971 11.231597 10.536599 5.357714 4.666626 3.470876 2.190354 3.957327 1.095833 3.465418 2.174101 2.782212 4.168300 4.909704 6.379110 7.724646 8.866425 10.191248 0.000000 2.247957 7.316010 7.246194 2.770100 4.574504 3.455227 3.954926 2.160168 3.459243 1.091494 2.201220 5.386181 6.150867 5.767835 2.829677 4.317189 5.081909 6.544680 4.366452 0.000000 4.760966 9.825553 9.622402 4.668232 5.306855 3.922707 3.441695 3.428787 2.161729 2.173326 1.095321 4.684591 5.883681 6.101314 5.194399 6.680635 7.563489 9.008820 2.502900 2.513276 0.000000 7.613111 11.852947 10.666330 5.840578 3.943546 3.449351 2.189963 4.681644 2.780331 4.960194 4.166886 1.096043 2.174016 3.443125 7.155181 8.204044 9.512557 10.624339 2.583122 6.038811 4.888463 0.000000 3.268687 6.156829 4.918719 1.034198 2.088433 2.405840 3.846059 2.026364 4.680240 3.348841 4.470795 4.705478 4.523797 3.368043 2.113677 2.548112 3.908650 4.872281 5.751012 3.765777 5.450564 5.771776 0.000000 8.210352 11.581331 9.975312 6.000683 3.412162 3.872814 3.452551 5.319322 4.698797 6.170858 5.894047 2.177384 1.093959 2.187851 7.392140 8.039163 9.400759 10.231410 4.909716 7.236964 6.840920 2.529081 5.497693 0.000000 6.928414 9.456591 7.654612 4.576670 2.080903 3.323157 3.901501 4.496833 5.330409 5.754497 6.080405 3.434753 2.198985 1.095786 5.860037 6.123170 7.451617 8.066916 5.996216 6.653243 7.165581 4.357074 3.758349 2.524701 0.000000 3.397134 4.042249 2.642276 2.603046 4.239493 4.679629 6.114446 3.999643 6.831532 5.035905 6.369614 6.974330 6.664385 5.365908 2.248979 1.098771 2.127311 2.678678 7.922351 5.011316 7.207596 8.048313 2.282172 7.552733 5.428800 0.000000 2.600243 2.522503 3.386833 4.072335 6.601038 6.453121 7.701108 5.205040 7.881004 5.497404 6.907305 8.901858 8.993862 7.904363 2.711253 2.137331 1.094604 2.220613 8.934347 4.844380 7.357273 9.864917 4.537012 10.009188 8.224895 3.105542 0.000000 6.026258 0.995589 2.401596 6.824627 8.859959 9.157675 10.548444 8.172810 11.006641 8.775405 10.203452 11.540280 11.288673 9.978837 5.720120 4.415898 3.237490 1.969037 12.094481 8.264078 10.767279 12.592200 6.840743 12.166630 9.941842 4.624318 3.508125 0.000000 C13H10N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:11,13,9,12,10,16,17,14,7,8,15,18,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s4s6;s7;s8;s9s10;s7;s12;s5s13;s1s4;s15;s16;s2s3s17;s9;s10;s11;s12;s4;s13;s14;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9533224 0.1732960 0.1466397 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= 8256 NPrTT= 43186 LenC2= 6988 LenP2D= 23091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.76D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.215738646158 -835.294464101116 -0.078725454958 -835.370085447877 -0.075621346761 -834.889253692809 0.480831755068 -835.499979791298 -0.610726098489 -835.531007220723 -0.031027429425 -835.533886751967 -0.002879531244 -835.534020099342 -0.000133347375 -835.534060063756 -0.000039964414 -835.534065535926 -0.000005472170 -835.534084488508 -0.000018952582 -835.534083618214 0.000000870294 -835.534084711316 -0.000001093102 -835.534084721644 -0.000000010328 -835.534084744077 -0.000000022433 -835.534084744966 -0.000000000889 -835.534084745090 -0.000000000123 -835.534084745112 -0.000000000023 -835.534084745 18 8.316376545383e+02 -4.244555928775e+03 1.430220809477e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083758. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 1.16D+03 2.65D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 2.38D+02 3.50D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 1.08D+00 1.19D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 8.35D-04 3.76D-03. 76 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 1.44D-07 3.83D-05. 18 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 1.62D-11 4.85D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 3.95D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 432 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.015 -7.825 197.629 -0.013 -0.007 63.151 610.944 -28.159 465.513 -0.029 -0.025 93.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1437.100S 2018-04-24T19:02:26.000+02:00 -18.81575 -18.77056 -18.74686 -14.05048 -14.02293 -10.04446 -10.01824 -9.96840 -9.96153 -9.95795 -9.94230 -9.94155 -9.94122 -9.93692 -9.93391 -9.92489 -9.92278 -9.91764 -1.01964 -0.95995 -0.93939 -0.89699 -0.86584 -0.78708 -0.75398 -0.74242 -0.70257 -0.69177 -0.64201 -0.60544 -0.59842 -0.58506 -0.53739 -0.52666 -0.49467 -0.49031 -0.48283 -0.46843 -0.44656 -0.42414 -0.41854 -0.41409 -0.40731 -0.40013 -0.39819 -0.38216 -0.38021 -0.37770 -0.37472 -0.35399 -0.34631 -0.33777 -0.32526 -0.32522 -0.30580 -0.28197 -0.26661 -0.25642 -0.24741 -0.24067 -0.23564 -0.21694 -0.20387 -0.12439 -0.09857 -0.06517 -0.03932 -0.00786 0.02499 0.03721 0.04160 0.06691 0.09011 0.09756 0.10980 0.11615 0.11777 0.12510 0.13137 0.13794 0.14955 0.15156 0.16177 0.17669 0.18790 0.19231 0.20565 0.21077 0.22392 0.22877 0.23287 0.24132 0.24800 0.25376 0.26386 0.27008 0.27637 0.28778 0.29260 0.30215 0.30832 0.31296 0.31800 0.32171 0.33981 0.34259 0.34392 0.35189 0.35402 0.35768 0.36397 0.36702 0.37393 0.37828 0.38204 0.39030 0.39507 0.40240 0.40314 0.42071 0.43153 0.44100 0.44902 0.45452 0.46838 0.48796 0.49690 0.51834 0.52697 0.54564 0.55791 0.57234 0.57858 0.58060 0.58481 0.60675 0.61344 0.62116 0.63609 0.67091 0.68049 0.68181 0.70072 0.72586 0.73619 0.74371 0.75061 0.76062 0.76950 0.77562 0.79153 0.81563 0.84822 0.87634 0.88791 0.89184 0.90434 0.93380 0.94671 0.97029 0.98799 0.98949 1.00679 1.02702 1.03992 1.07405 1.10254 1.11867 1.17011 1.17487 1.18234 1.24493 1.28995 1.29874 1.34968 1.37857 1.41896 1.45426 1.50356 1.55724 1.69069 1.71572 22.24884 22.31505 22.43885 22.44261 22.52900 22.54226 22.56490 22.59715 22.64106 22.69121 22.69678 22.71010 22.76385 31.49733 31.53489 41.44799 41.52726 41.55162 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 O O O 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 -0.261587 -0.419112 -0.245828 -0.448525 -0.088984 -0.186353 0.479760 0.378067 -0.436764 -0.356286 -0.217381 -0.320406 -0.176034 -0.374899 0.214655 -0.293045 -0.212909 0.168053 0.238484 0.314194 0.232567 0.249460 0.354248 0.234315 0.248983 0.255096 0.289208 0.381024 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 O O O N N C C C C C C C C C C C C C -0.261587 -0.038088 -0.245828 -0.094278 -0.088984 -0.186353 0.479760 0.378067 -0.198280 -0.042092 0.015185 -0.070946 0.058281 -0.125916 0.214655 -0.037949 0.076299 0.168053 0.00000 -1.65887025e+00 5.73580226e-01 9.47175402e-05 3.30015482e+02 -7.82462690e+00 1.97628533e+02 -1.27716666e-02 -6.66475835e-03 6.31509576e+01 -0.0009 -0.0006 0.0004 1.5761 2.7769 9.8636 32.7084 44.5557 51.2082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6853 44.4874 51.2075 81.2521 139.7020 144.9137 160.3211 184.8998 200.2628 204.3616 273.6047 289.6456 303.1266 429.9336 431.2181 459.6373 469.6278 522.6496 526.7228 565.3685 577.6190 587.9318 607.2124 647.4320 656.7265 688.1331 731.5948 771.9081 789.2050 799.9224 803.9282 849.7084 855.4743 866.6419 913.7819 920.0799 927.4334 947.0121 963.0169 989.1876 997.3752 998.0695 1028.7677 1051.7250 1062.9088 1079.6872 1142.3594 1159.1652 1192.1121 1217.9574 1226.1927 1244.2830 1283.1389 1306.4175 1325.9898 1353.7736 1376.3186 1413.7752 1425.4394 1452.0449 1480.4461 1523.8450 1568.3887 1579.6431 1592.1782 1620.0311 1632.0998 1659.4682 3118.8172 3132.4564 3133.0011 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