Gaussian 09 GINC-KIMIK2031 CBGUSER 000187372 EM64L-G09RevD.01 12-Oct-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 226.19419999999985 0 1 AuxInfo=1/0/N:9,10,15,16,8,14,11,12,13,3,6,4,5,7,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,12.2,13.2,14.2,15.1/rA:31SO1NN2N2NN2CCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3s4s5;s4s6s7;s1s5s7;s2s6;s14;s1;s8;s3;s9;s9;s9;s10;s10;s10;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31520.inp" -scrdir="/scratch/" chk=000187372.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 14 15 15 15 16 16 16 13 16 14 8 11 18 11 12 11 13 12 14 25 12 13 9 10 17 19 20 21 22 23 24 15 26 27 28 29 30 31 1.754 1.8006 1.2003 1.4959 1.3729 1.0201 1.3923 1.3843 1.3975 1.3597 1.4058 1.4395 1.0305 1.3793 1.3667 1.5315 1.5309 1.1261 1.0951 1.0956 1.0992 1.0979 1.0959 1.0971 1.505 1.0982 1.1037 1.0985 1.0971 1.0982 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 13 8 8 11 11 11 12 12 14 12 3 3 3 9 9 10 8 8 8 19 19 20 8 8 8 22 22 23 3 3 4 4 4 6 1 1 5 2 2 6 14 14 14 26 26 27 1 1 1 29 29 30 1 3 3 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 11 18 18 12 13 14 25 25 13 9 10 17 10 17 17 19 20 21 20 21 21 22 23 24 23 24 24 4 5 5 6 7 7 5 7 7 6 15 15 26 27 28 27 28 28 29 30 31 30 31 31 103.7365 122.7698 118.1248 118.0639 115.6497 114.9867 126.9874 114.2684 118.7348 114.892 109.9178 107.9155 108.1261 111.8165 109.332 109.6536 112.5871 111.1036 110.8931 107.4441 107.3533 107.2089 111.6362 112.7144 110.5467 107.5887 107.1268 106.9464 116.5106 120.0589 123.4133 114.2172 124.4562 121.3245 119.4348 113.9756 126.5895 123.6689 125.0157 111.3137 112.6804 109.5645 112.631 106.7746 108.0858 106.774 107.738 111.9601 111.9237 108.9484 108.9474 107.2617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 11 11 11 18 18 18 8 8 18 18 12 12 11 11 13 13 11 11 14 14 25 25 12 12 25 25 13 13 12 12 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 17 2 2 2 6 6 6 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 13 13 16 16 16 8 8 8 8 8 8 11 11 11 11 11 11 12 12 11 11 13 13 12 12 12 12 14 14 14 14 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 5 7 29 30 31 9 10 17 9 10 17 4 5 4 5 3 5 6 7 3 4 1 7 4 7 4 7 2 15 2 15 4 6 1 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 -1.0041 179.1244 179.5258 59.7524 -60.7237 -86.0563 151.7647 33.2255 82.0347 -40.1443 -158.6835 174.2993 -7.1602 6.2015 -175.258 177.3307 -1.1559 -179.2406 0.225 -177.1369 1.2984 179.6067 -0.5395 -175.7982 4.7176 3.0631 -176.4211 3.5026 -176.9595 -175.3135 4.2243 0.4569 179.8864 179.571 -0.2896 -59.055 -179.6236 61.248 60.7782 -59.7905 -178.9188 -177.5965 61.8349 -57.2934 -56.6072 64.6221 -175.7511 -177.6092 -56.3799 63.2469 60.951 -177.8197 -58.1929 117.3272 -1.3896 -120.0742 -62.2031 179.0801 60.3954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 186 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= 8515 NPrTT= 42575 LenC2= 7466 LenP2D= 23736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.51D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00214 0.00342 0.00356 0.00365 0.00733 0.00899 0.00996 0.01205 0.01413 0.01798 0.01940 0.02067 0.02137 0.03519 0.03749 0.03971 0.04695 0.04967 0.05117 0.05462 0.05573 0.05627 0.05643 0.05986 0.07190 0.07506 0.09941 0.10408 0.12552 0.15823 0.15905 0.15995 0.15998 0.16000 0.16000 0.16000 0.16011 0.16024 0.16036 0.16146 0.16332 0.16504 0.17274 0.17824 0.21090 0.21707 0.22169 0.24854 0.24924 0.25000 0.25005 0.25038 0.25094 0.25189 0.25594 0.28181 0.29227 0.29865 0.30743 0.31876 0.32259 0.32891 0.33307 0.33794 0.33863 0.33879 0.33884 0.33899 0.33965 0.34045 0.34095 0.34161 0.34226 0.34892 0.39468 0.42932 0.44272 0.44432 0.44712 0.45346 0.48456 0.48880 0.50452 0.52342 0.55876 0.95691 RFO step: Lambda=-4.30810414D-08. 1 2 0.00047728 0.00000024 0.00000010 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.42159 3.55385 2.36613 2.79819 2.58165 1.93174 2.60191 2.59188 2.61102 2.56847 2.64762 2.67993 1.93626 2.57305 2.58457 2.92402 2.91330 2.08844 2.08966 2.08921 2.08494 2.08725 2.09304 2.08565 2.89574 2.08992 2.07712 2.08997 2.08120 2.07658 2.07658 1.75716 2.17660 2.08546 2.01971 2.00024 1.99377 2.28567 1.95076 2.04676 1.98378 1.94041 1.89944 1.85932 1.95820 1.88898 1.91483 1.93569 1.92618 1.92389 1.88922 1.89670 1.89108 1.94182 1.93864 1.92162 1.89438 1.88958 1.87583 2.03986 2.06945 2.17384 1.97143 2.20093 2.11083 2.08222 1.98718 2.21378 2.17938 2.15306 1.95075 1.93976 1.89513 1.94104 1.90015 1.88687 1.90018 1.83823 1.91859 1.91796 1.93477 1.93471 1.91823 -0.00657 3.13693 3.13173 1.04660 -1.06674 -1.42230 2.69550 0.63208 1.65968 -0.50571 -2.56913 3.11644 -0.03238 0.03244 -3.11638 3.13041 -0.00347 3.13931 -0.00260 -3.12513 0.00864 3.13489 -0.00889 3.14007 -0.00122 0.00000 -3.14130 -0.00066 3.14032 3.13935 -0.00286 0.00257 -3.13936 -3.13997 0.00371 -1.09801 3.09164 1.00338 1.03364 -1.05989 3.13504 -3.13432 1.05534 -1.03292 -1.01808 1.09440 -3.11303 3.11030 -1.06041 1.01535 1.01000 3.12248 -1.08495 2.08658 -0.00302 -2.09344 -1.05441 3.13917 1.04875 -0.00004 0.00002 -0.00007 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 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 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00006 0.00008 -0.00003 0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00038 0.00030 -0.00003 -0.00003 -0.00003 -0.00014 -0.00008 -0.00006 0.00001 0.00006 0.00008 -0.00013 0.00008 -0.00027 -0.00006 0.00019 -0.00003 0.00002 -0.00010 0.00002 0.00025 0.00040 -0.00038 0.00083 0.00095 0.00042 0.00054 0.00008 0.00009 0.00050 0.00051 0.00000 -0.00014 -0.00048 0.00026 0.00008 0.00007 0.00007 0.00002 0.00001 0.00001 -0.00004 -0.00005 -0.00005 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00003 -0.00002 -0.00002 -0.00021 -0.00020 -0.00022 -0.00022 -0.00020 -0.00023 -0.00010 -0.00001 -0.00008 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00006 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00009 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00006 -0.00003 0.00006 0.00002 -0.00001 -0.00004 -0.00002 0.00007 -0.00001 -0.00007 0.00012 -0.00017 0.00006 -0.00002 0.00006 0.00007 -0.00001 0.00006 -0.00002 -0.00005 -0.00005 0.00003 0.00005 0.00006 -0.00007 -0.00003 -0.00005 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 0.00007 -0.00001 -0.00002 0.00002 0.00004 -0.00007 0.00003 0.00010 -0.00006 0.00006 -0.00001 -0.00002 -0.00008 -0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00014 0.00058 -0.00014 -0.00016 -0.00014 0.00009 -0.00004 -0.00008 -0.00040 -0.00052 -0.00056 0.00007 -0.00006 0.00054 0.00041 -0.00009 0.00004 -0.00019 0.00006 0.00014 0.00000 0.00035 -0.00015 -0.00079 -0.00103 -0.00038 -0.00062 -0.00009 -0.00021 -0.00052 -0.00064 -0.00019 0.00008 -0.00023 0.00024 -0.00032 -0.00033 -0.00030 -0.00017 -0.00017 -0.00015 -0.00006 -0.00007 -0.00004 0.00008 0.00004 0.00005 0.00003 -0.00001 0.00000 -0.00003 -0.00006 -0.00005 0.00036 0.00035 0.00045 0.00048 0.00047 0.00057 -0.00009 0.00005 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 -0.00002 0.00005 0.00002 0.00000 -0.00005 -0.00003 0.00008 -0.00001 -0.00003 0.00007 -0.00009 0.00003 -0.00002 0.00003 0.00006 0.00000 0.00003 -0.00002 -0.00004 -0.00004 0.00003 0.00004 0.00004 -0.00006 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00007 0.00004 0.00010 -0.00005 0.00006 -0.00003 -0.00002 -0.00006 -0.00001 -0.00004 -0.00004 0.00004 0.00004 0.00002 -0.00024 0.00088 -0.00017 -0.00019 -0.00016 -0.00005 -0.00012 -0.00014 -0.00039 -0.00046 -0.00048 -0.00006 0.00001 0.00027 0.00035 0.00010 0.00001 -0.00017 -0.00004 0.00016 0.00024 0.00075 -0.00053 0.00004 -0.00008 0.00004 -0.00008 -0.00001 -0.00013 -0.00002 -0.00013 -0.00019 -0.00006 -0.00071 0.00051 -0.00024 -0.00026 -0.00023 -0.00015 -0.00017 -0.00014 -0.00010 -0.00012 -0.00009 0.00000 -0.00003 -0.00002 -0.00004 -0.00006 -0.00006 -0.00006 -0.00008 -0.00008 0.00015 0.00016 0.00023 0.00026 0.00027 0.00034 3.42150 3.55390 2.36607 2.79819 2.58164 1.93173 2.60194 2.59187 2.61102 2.56846 2.64765 2.67990 1.93626 2.57308 2.58457 2.92400 2.91331 2.08844 2.08964 2.08919 2.08495 2.08723 2.09303 2.08565 2.89568 2.08991 2.07713 2.08997 2.08118 2.07657 2.07657 1.75718 2.17655 2.08545 2.01976 2.00025 1.99377 2.28561 1.95073 2.04684 1.98377 1.94039 1.89950 1.85922 1.95823 1.88897 1.91487 1.93575 1.92618 1.92393 1.88920 1.89666 1.89104 1.94185 1.93868 1.92166 1.89433 1.88956 1.87580 2.03986 2.06948 2.17383 1.97140 2.20092 2.11087 2.08223 1.98716 2.21379 2.17940 2.15299 1.95079 1.93986 1.89508 1.94111 1.90012 1.88685 1.90011 1.83821 1.91855 1.91792 1.93481 1.93474 1.91826 -0.00681 3.13781 3.13155 1.04642 -1.06690 -1.42236 2.69538 0.63194 1.65929 -0.50617 -2.56961 3.11638 -0.03236 0.03271 -3.11603 3.13051 -0.00346 3.13914 -0.00264 -3.12497 0.00888 3.13564 -0.00942 3.14010 -0.00131 0.00003 -3.14138 -0.00067 3.14020 3.13933 -0.00298 0.00238 -3.13942 -3.14068 0.00422 -1.09826 3.09139 1.00315 1.03349 -1.06005 3.13490 -3.13442 1.05522 -1.03301 -1.01808 1.09437 -3.11305 3.11026 -1.06047 1.01529 1.00994 3.12239 -1.08503 2.08673 -0.00286 -2.09321 -1.05415 3.13944 1.04910 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.002356 0.000477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.282320e-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 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 14 15 15 15 16 16 16 13 16 14 8 11 18 11 12 11 13 12 14 25 12 13 9 10 17 19 20 21 22 23 24 15 26 27 28 29 30 31 1.8106 1.8806 1.2521 1.4807 1.3662 1.0222 1.3769 1.3716 1.3817 1.3592 1.4011 1.4182 1.0246 1.3616 1.3677 1.5473 1.5416 1.1052 1.1058 1.1056 1.1033 1.1045 1.1076 1.1037 1.5324 1.1059 1.0992 1.106 1.1013 1.0989 1.0989 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 13 8 8 11 11 11 12 12 14 12 3 3 3 9 9 10 8 8 8 19 19 20 8 8 8 22 22 23 3 3 4 4 4 6 1 1 5 2 2 6 14 14 14 26 26 27 1 1 1 29 29 30 1 3 3 3 4 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 11 18 18 12 13 14 25 25 13 9 10 17 10 17 17 19 20 21 20 21 21 22 23 24 23 24 24 4 5 5 6 7 7 5 7 7 6 15 15 26 27 28 27 28 28 29 30 31 30 31 31 100.6776 124.71 119.4882 115.7209 114.6052 114.2344 130.959 111.7704 117.2706 113.662 111.1775 108.8296 106.5309 112.1966 108.2307 109.7119 110.907 110.3619 110.231 108.2443 108.6731 108.3507 111.2584 111.076 110.1007 108.5401 108.2648 107.4774 116.8755 118.571 124.5521 112.9546 126.104 120.9414 119.3026 113.8572 126.8401 124.8692 123.3612 111.7697 111.1403 108.5831 111.2136 108.8703 108.1095 108.8722 105.3226 109.9269 109.8911 110.8541 110.8505 109.9067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 13 13 13 11 11 11 18 18 18 8 8 18 18 12 12 11 11 13 13 11 11 14 14 25 25 12 12 25 25 13 13 12 12 3 3 3 10 10 10 17 17 17 3 3 3 9 9 9 17 17 17 2 2 2 6 6 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 13 13 16 16 16 8 8 8 8 8 8 11 11 11 11 11 11 12 12 11 11 13 13 12 12 12 12 14 14 14 14 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 5 7 29 30 31 9 10 17 9 10 17 4 5 4 5 3 5 6 7 3 4 1 7 4 7 4 7 2 15 2 15 4 6 1 5 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 26 27 28 26 27 -0.3767 179.7329 179.4346 59.966 -61.1197 -81.492 154.4405 36.2153 95.0926 -28.9749 -147.2001 178.5591 -1.855 1.8589 -178.5552 179.3595 -0.1989 179.8692 -0.1491 -179.0566 0.4949 179.616 -0.5092 179.9127 -0.0701 -0.0003 -179.983 -0.0376 179.9273 179.8714 -0.1637 0.1473 -179.8723 -179.9069 0.2125 -62.9116 177.1382 57.4897 59.2232 -60.7271 179.6244 -179.5831 60.4667 -59.1818 -58.3318 62.7043 -178.3636 178.207 -60.7569 58.1752 57.8687 178.9047 -62.1632 119.5522 -0.173 -119.9453 -60.4133 179.8614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.19419999999985 AuxInfo=1/0/N:9,10,15,16,8,14,11,12,13,3,6,4,5,7,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,12.2,13.2,14.2,15.1/rA:31SO1NN2N2NN2CCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3s4s5;s4s6s7;s1s5s7;s2s6;s14;s1;s8;s3;s9;s9;s9;s10;s10;s10;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.852190 0.000000 5.095537 6.537521 0.000000 4.492134 4.301914 2.351591 0.000000 2.696198 5.233862 2.400000 2.456493 0.000000 5.052460 2.329946 4.693913 2.342923 4.166835 0.000000 2.625372 2.823733 4.141775 2.445304 2.435610 2.427991 0.000000 5.390123 7.744141 1.495877 3.757124 2.887111 6.080935 5.129922 0.000000 5.777968 8.219418 2.478728 4.436422 3.509830 6.664751 5.678743 1.531509 0.000000 6.749030 8.918757 2.447482 4.756012 4.257639 7.076769 6.396970 1.530892 2.536101 0.000000 3.964245 5.244125 1.372945 1.392303 1.397478 3.606882 2.769903 2.519103 3.286200 3.709635 0.000000 3.901285 2.954057 3.593378 1.384319 2.762393 1.405833 1.379330 4.868449 5.475056 5.985085 2.350204 0.000000 1.753998 4.149611 3.595775 2.739582 1.359733 3.628840 1.366704 4.244234 4.774186 5.592545 2.325325 2.314600 0.000000 5.417449 1.200280 6.064558 3.725008 5.195616 1.439513 2.990663 7.398902 7.929143 8.456127 4.887685 2.546303 4.349850 0.000000 6.917974 2.403937 7.071286 4.735230 6.539691 2.431519 4.457323 8.491269 9.036655 9.418028 6.036064 3.793893 5.801221 1.505037 0.000000 1.800594 6.573766 5.041245 5.268618 2.905333 6.420169 4.059245 4.816208 5.106967 6.093068 4.296116 5.105091 2.796165 7.015459 8.503025 0.000000 4.693022 7.654501 2.134004 4.032745 2.503983 6.237942 4.897753 1.126129 2.180726 2.184368 2.667548 4.919217 3.816607 7.457702 8.663774 3.910199 0.000000 5.983995 6.800242 1.020121 2.501002 3.310661 4.735778 4.695881 2.171858 2.960773 2.630367 2.059961 3.874566 4.384481 6.163258 6.986913 6.042303 3.027247 0.000000 6.596690 8.494271 2.756429 4.601573 4.223296 6.782586 6.156310 2.198423 1.095084 2.827521 3.694038 5.741832 5.436467 8.085702 9.065031 6.092856 3.115068 2.863499 0.000000 6.305900 9.179118 3.439456 5.479129 4.275927 7.708570 6.560800 2.180418 1.095622 2.797762 4.257316 6.476382 5.532404 8.949508 10.094666 5.345747 2.536340 3.935454 1.766051 0.000000 5.050020 7.588643 2.750131 4.206901 3.054722 6.256101 5.080375 2.180502 1.099236 3.493644 3.093111 5.037096 4.158606 7.413005 8.596449 4.474207 2.505514 3.367136 1.767937 1.766730 0.000000 6.828745 8.826271 2.684864 4.746312 4.401208 6.965949 6.375294 2.188218 3.498096 1.097852 3.817688 5.933883 5.650466 8.331831 9.244716 6.274207 2.543965 2.822042 3.827601 3.817889 4.343471 0.000000 7.526551 9.255839 2.764557 4.975744 4.920309 7.262468 6.898447 2.200025 2.796140 1.095850 4.133100 6.302941 6.234614 8.682721 9.522512 6.989018 3.119456 2.550207 2.645357 3.130056 3.817660 1.770104 0.000000 7.200403 9.812210 3.412298 5.740564 4.903480 8.067841 7.188863 2.174016 2.817408 1.097146 4.589227 6.912059 6.248014 9.420817 10.438555 6.286144 2.509456 3.693475 3.218152 2.634851 3.812953 1.765908 1.762245 0.000000 5.920335 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0.90167 0.02193 0.11013 0.05803 1.17423 0.81430 0.72822 0.67167 0.92582 0.92844 0.86888 0.21886 0.22628 0.12645 1.17422 0.81430 0.72528 0.69249 0.91064 0.89754 0.91804 0.20120 0.17790 0.20660 1.17445 0.81431 0.78335 0.23704 0.87150 0.87095 0.77708 0.03643 0.16399 0.19292 1.17444 0.81433 0.78253 0.24667 0.85816 0.87902 0.78082 0.01367 0.18382 0.19195 1.17439 0.81420 0.78158 0.48524 0.88325 0.90812 0.77988 0.22106 0.03208 0.24366 1.17453 0.81415 0.79732 0.21613 0.86209 0.89729 0.73617 0.09389 0.03751 0.14731 1.17415 0.81427 0.72550 0.71879 0.91149 0.91514 0.93051 0.20874 0.21347 0.20803 1.17418 0.81435 0.72539 0.80884 0.82684 0.94858 0.96589 0.11973 0.22345 0.26693 0.50388 0.25453 0.49127 0.19283 0.51351 0.27828 0.51344 0.27018 0.51129 0.24133 0.51185 0.24813 0.51401 0.27818 0.51219 0.26161 0.48620 0.17948 0.50726 0.24935 0.50383 0.23116 0.50705 0.24797 0.50673 0.24054 0.50591 0.21881 0.50617 0.21977 4.1658 -4.7078 -0.0619 6.2866 -88.4031 -94.6339 -103.3543 17.0476 -0.2916 1.2496 7.0606 0.8299 -7.8905 17.0476 -0.2916 1.2496 -12.7250 -64.9412 -2.0477 14.9334 -94.5575 1.9367 -12.9986 -24.4130 -0.0284 1.2413 -4577.7171 -1989.8610 -275.5724 205.4660 0.8340 81.7778 -33.7918 7.2547 -58.5639 -1096.6126 -860.6661 -416.0505 -5.5778 5.4424 0.6971 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 0 226.19419999999985 AuxInfo=1/0/N:9,10,15,16,8,14,11,12,13,3,6,4,5,7,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,12.2,13.2,14.2,15.1/rA:31SO1NN2N2NN2CCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3s4s5;s4s6s7;s1s5s7;s2s6;s14;s1;s8;s3;s9;s9;s9;s10;s10;s10;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.023828 0.000000 5.107226 6.608589 0.000000 4.531834 4.374515 2.337260 0.000000 2.744927 5.356323 2.362397 2.441882 0.000000 5.077525 2.368383 4.648750 2.311502 4.132623 0.000000 2.674351 2.944368 4.117348 2.436399 2.438677 2.403878 0.000000 5.413206 7.836876 1.480739 3.741355 2.870380 6.034635 5.118011 0.000000 5.648264 8.342305 2.498441 4.466996 3.401524 6.654912 5.617214 1.547323 0.000000 6.838136 9.003849 2.458217 4.741432 4.289655 7.033658 6.420361 1.541650 2.563836 0.000000 3.996148 5.325189 1.366150 1.376874 1.381692 3.559207 2.751363 2.522447 3.286730 3.734133 0.000000 3.928305 3.052561 3.558224 1.371566 2.733758 1.401058 1.361601 4.834833 5.450172 5.968160 2.312911 0.000000 1.810626 4.280049 3.559863 2.722556 1.359178 3.597996 1.367697 4.226995 4.664186 5.624802 2.301768 2.284590 0.000000 5.523799 1.252100 6.024946 3.695785 5.212241 1.418155 3.032315 7.371868 7.941034 8.417962 4.860822 2.564966 4.388105 0.000000 7.053629 2.454809 6.998247 4.685103 6.548863 2.443606 4.518074 8.426122 9.021477 9.326505 5.988538 3.820257 5.850277 1.532359 0.000000 1.880617 6.790785 4.969756 5.266024 2.901027 6.438747 4.118175 4.738247 4.820220 6.089876 4.273234 5.115711 2.841988 7.132498 8.634330 0.000000 4.776663 7.747562 2.084515 3.992049 2.532234 6.174789 4.905498 1.105155 2.164607 2.178849 2.661706 4.876438 3.841102 7.429431 8.603249 3.921102 0.000000 5.986806 6.823566 1.022230 2.451774 3.264756 4.655359 4.644702 2.174333 3.093188 2.609028 2.030633 3.811311 4.331809 6.071676 6.846739 5.973377 2.963385 0.000000 6.471391 8.642851 2.794525 4.665280 4.124216 6.808551 6.109523 2.199583 1.105799 2.822742 3.711242 5.746371 5.334844 8.123014 9.067946 5.809722 3.093690 3.048240 0.000000 6.152028 9.299542 3.453275 5.502414 4.167502 7.693966 6.493273 2.192467 1.105560 2.826166 4.253661 6.445032 5.416644 8.960799 10.082899 5.013586 2.508314 4.056021 1.791795 0.000000 4.834519 7.698312 2.740786 4.218554 2.880161 6.224695 4.967787 2.189105 1.103303 3.517240 3.058639 4.980923 3.980630 7.414850 8.580810 4.100758 2.496775 3.477001 1.794798 1.790973 0.000000 6.986429 8.909129 2.713960 4.738908 4.482707 6.935094 6.440464 2.198051 3.527635 1.104523 3.865780 5.939833 5.735674 8.298369 9.158760 6.355550 2.522200 2.763821 3.845273 3.829799 4.364362 0.000000 7.556137 9.285459 2.747708 4.921021 4.896534 7.172781 6.863974 2.198069 2.836740 1.107591 4.112995 6.239001 6.207307 8.586076 9.361457 6.929373 3.106322 2.524916 2.645628 3.206350 3.840460 1.795747 0.000000 7.298369 9.918851 3.420082 5.734084 4.944051 8.034995 7.224068 2.182725 2.799694 1.103677 4.619001 6.903755 6.291990 9.401070 10.366100 6.285811 2.531939 3.682171 3.149639 2.610650 3.811270 1.789466 1.783008 0.000000 5.917166 3.245613 4.559594 2.336834 4.572629 1.024625 3.263118 6.019983 6.685249 6.849587 3.708945 2.019327 4.303048 2.095853 2.508819 7.125815 6.311754 4.341807 6.702929 7.757685 6.391589 6.722737 6.853213 7.903737 0.000000 7.497611 3.175679 7.003205 4.768650 6.773925 2.737657 4.923192 8.445307 8.913481 9.324000 6.096938 4.086806 6.196741 2.189433 1.105938 8.997288 8.751451 6.758455 8.831689 10.000959 8.485992 9.247167 9.239306 10.375724 2.549204 0.000000 7.526202 2.571193 8.001548 5.669747 7.359839 3.371295 5.158234 9.404256 9.971517 10.352902 6.926805 4.677110 6.522889 2.151697 1.099164 9.217184 9.522647 7.901904 10.051896 11.019024 9.468591 10.179957 10.422628 11.377597 3.581946 1.793762 0.000000 7.500916 3.178562 6.997401 4.766021 6.776501 2.736347 4.925113 8.447085 9.200722 9.197901 6.095974 4.086404 6.199135 2.190378 1.105966 8.998924 8.631266 6.756193 9.245314 10.258140 8.877090 8.913407 9.222387 10.260034 2.544150 1.790710 1.793806 0.000000 2.417489 7.439578 6.060643 6.325121 3.993385 7.346447 4.967840 5.748034 5.739093 7.053623 5.369820 6.072800 3.789369 7.916377 9.439911 1.101322 4.892296 7.068336 6.739465 5.802068 5.004696 7.322182 7.921815 7.149777 8.091953 9.841477 9.941403 9.845434 0.000000 2.480507 7.081400 4.610312 5.148909 2.783208 6.515933 4.321136 4.260065 4.033018 5.672213 4.063607 5.166032 3.017341 7.315214 8.778725 1.098879 3.601118 5.608005 4.982824 4.197767 3.217823 6.117808 6.421561 5.832297 7.123063 9.009985 9.422209 9.187031 1.811657 0.000000 2.480018 7.082038 4.623856 5.161413 2.805041 6.523203 4.326886 4.288202 4.657885 5.486776 4.080322 5.174773 3.027464 7.319160 8.783713 1.098881 3.322049 5.627569 5.708425 4.802006 4.163152 5.623054 6.422170 5.647791 7.131924 9.193543 9.424753 9.016630 1.811618 1.799273 0.000000 0.6045390 0.2704755 0.1934205 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= 189 189 191 191 191 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 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= 8515 NPrTT= 42575 LenC2= 7468 LenP2D= 23760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.48D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1097.62969762867 -1097.57888151046 0.050816118203 -1097.92899098558 -0.350109475114 -1097.90032296200 0.028668023578 -1098.01300803994 -0.112685077936 -1098.03902864285 -0.026020602912 -1098.04012162190 -0.001092979049 -1098.04036682295 -0.000245201055 -1098.04038538108 -0.000018558126 -1098.04041358932 -0.000028208244 -1098.04041237442 0.000001214898 -1098.04041411818 -0.000001743754 -1098.04041411539 0.000000002789 -1098.04041414999 -0.000000034604 -1098.04041415279 -0.000000002795 -1098.04041415301 -0.000000000219 -1098.04041415305 -0.000000000039 -1098.04041415302 0.000000000031 -1098.04041415 18 1.094049581885e+03 -4.974244959332e+03 1.584298577932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63894646e+00 -1.85218247e+00 -2.43403512e-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 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028694407 0.022172958 0.000586330 -0.016419188 0.074486517 -0.004646786 0.004455199 0.019699195 -0.000279686 -0.000042327 0.003876306 0.000474605 0.008144795 -0.015787058 -0.000901838 0.003236471 0.005645025 0.000428313 -0.007330815 -0.012835052 -0.000481885 -0.006591461 0.000885527 0.006940061 -0.000402961 0.008035075 -0.005312615 0.004062790 0.001607789 0.006406978 -0.016945229 0.003402487 0.001946823 0.017027287 0.005546717 0.000240797 0.000837863 -0.027791768 -0.002068450 0.025655873 -0.067908462 0.003872839 -0.019238198 -0.005314085 0.000561792 0.029740921 0.000052294 0.000759830 -0.003798277 -0.012269602 -0.006584938 -0.003875303 -0.000751825 0.000805955 -0.000667570 -0.007611725 -0.001091186 0.006611973 0.002267507 0.000853267 -0.002852937 0.002466836 -0.000408244 -0.002608484 0.000243192 0.004067004 -0.001176144 -0.005795121 -0.005378240 0.004553416 0.002291926 -0.000868224 0.001253406 0.006385038 0.000291534 0.003130558 -0.003228005 -0.003719655 0.002450601 0.001563942 -0.000230776 0.003064455 -0.002748769 0.003676194 -0.002651670 0.003106284 0.000086406 -0.000427845 -0.000714999 -0.002377855 -0.000502792 -0.000978145 0.002351649 0.074486517 0.013511312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1098.05234936610 -1098.05236862406 -0.000019257952 -1098.05236856624 0.000000057815 -1098.05236871931 -0.000000153073 -1098.05236877716 -0.000000057843 -1098.05236878107 -0.000000003911 -1098.05236878126 -0.000000000190 -1098.05236878126 -0.000000000003 -1098.05236878 8 1.093792203221e+03 -4.966214086826e+03 1.580320151241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74109 1.22728 0.97862 1.00678 1.09560 0.83094 1.79309 1.79163 1.80982 0.21131 0.21176 0.20928 0.63715 0.61389 0.84240 0.40872 0.39363 0.90779 1.13256 0.85913 0.98161 0.85458 1.31245 1.07166 0.98323 0.41102 0.21708 0.35909 1.15913 0.83115 0.82322 0.71801 0.95794 0.97972 1.18198 0.07517 0.15218 0.46705 1.15966 0.83042 0.87652 0.73511 0.90395 1.11185 0.94010 -0.06296 0.33114 0.33272 1.15966 0.83039 0.87697 0.73222 1.09694 0.93370 0.92754 0.19984 -0.05305 0.33021 1.15918 0.83109 0.83112 0.72062 0.96961 0.99240 1.15692 0.07106 0.17044 0.47452 1.15971 0.83031 0.88691 0.73336 1.06207 0.97119 0.91062 0.11260 -0.00097 0.29504 1.17438 0.81420 0.73601 0.53608 0.75177 0.92026 0.90767 0.02077 0.08736 0.07926 1.17426 0.81432 0.72706 0.68179 0.91920 0.92259 0.86400 0.21404 0.22043 0.13278 1.17424 0.81432 0.72378 0.70408 0.90810 0.88745 0.91575 0.20475 0.17285 0.20651 1.17441 0.81428 0.78427 0.21767 0.88000 0.87869 0.78287 0.04558 0.16067 0.18900 1.17440 0.81430 0.78383 0.22936 0.86191 0.88910 0.78702 0.02193 0.17586 0.18833 1.17444 0.81419 0.77724 0.50836 0.87969 0.89518 0.76716 0.21891 0.03624 0.24146 1.17460 0.81420 0.79583 0.24418 0.84766 0.88886 0.72434 0.10529 0.03153 0.16070 1.17419 0.81429 0.72538 0.72441 0.91349 0.89981 0.92454 0.21752 0.20118 0.20287 1.17428 0.81433 0.72666 0.81192 0.78363 0.94702 0.96225 0.13586 0.21621 0.26041 0.51342 0.24635 0.49084 0.18872 0.50944 0.28612 0.50982 0.27901 0.50922 0.24386 0.50946 0.25597 0.50940 0.28532 0.50928 0.26464 0.48984 0.17291 0.50483 0.25695 0.50505 0.22642 0.50485 0.25715 0.50604 0.24901 0.50579 0.22024 0.50592 0.22079 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 S O N N N N N C C C C C C C C C H H H H H H H H H H H H H H H 0.289218 -0.182410 -0.345545 -0.158512 -0.034431 -0.376952 0.039145 -0.027760 -0.670463 -0.711825 0.072557 0.073962 -0.312875 0.212804 -0.797673 -0.832571 0.240229 0.320440 0.204446 0.211162 0.246921 0.234572 0.205279 0.226077 0.337252 0.238219 0.268530 0.237994 0.244952 0.273971 0.273287 0.00000 1.89296259e+00 -1.98749504e+00 -3.62971773e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8114 -5.0517 -0.0923 6.9770 -93.1617 -95.4415 -103.5032 17.5550 1.1631 0.4511 4.2071 1.9273 -6.1344 17.5550 1.1631 0.4511 13.4940 -73.9861 -0.4058 15.4027 -97.4373 0.1512 -12.3463 -27.4064 -0.2141 0.7836 -4719.6330 -2064.4862 -254.1814 192.2331 37.9707 54.2494 -11.2311 21.8684 -26.3313 -1111.8219 -862.7993 -422.9334 -4.3613 7.6038 -9.9811 0 -1098.0523688 7.936E-9 2.132E-5 3.127865,1.432889,-4.560754,13.0516889,0.8647378,0.3353754 C01 [X(C9H15N5O1S1)] 1.8929626 -1.987495 -0.0362972 @ -0.000025567 -0.000047805 -0.000020300 0.000008914 -0.000071355 -0.000007398 -0.000034022 -0.000000634 0.000008914 -0.000016328 0.000000288 -0.000000509 -0.000001144 -0.000013373 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226.19419999999985 AuxInfo=1/0/N:9,10,15,16,8,14,11,12,13,3,6,4,5,7,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,12.2,13.2,14.2,15.1/rA:31SO1NN2N2NN2CCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3s4s5;s4s6s7;s1s5s7;s2s6;s14;s1;s8;s3;s9;s9;s9;s10;s10;s10;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000187372 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C9H15N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.19419999999985 0 1 AuxInfo=1/0/N:9,10,15,16,8,14,11,12,13,3,6,4,5,7,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,12.2,13.2,14.2,15.1/rA:31SO1NN2N2NN2CCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3s4s5;s4s6s7;s1s5s7;s2s6;s14;s1;s8;s3;s9;s9;s9;s10;s10;s10;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32228.inp" -scrdir="/scratch/" chk=000187372-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187372 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000113 0.000024 0.020158 0.007115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.271671e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.0493460478 198 456 198 64 64 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 0 226.19419999999985 AuxInfo=1/0/N:9,10,15,16,8,14,11,12,13,3,6,4,5,7,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,12.2,13.2,14.2,15.1/rA:31SO1NN2N2NN2CCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3s4s5;s4s6s7;s1s5s7;s2s6;s14;s1;s8;s3;s9;s9;s9;s10;s10;s10;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.023828 0.000000 5.107225 6.608589 0.000000 4.531834 4.374515 2.337260 0.000000 2.744927 5.356324 2.362396 2.441882 0.000000 5.077524 2.368383 4.648750 2.311502 4.132624 0.000000 2.674351 2.944368 4.117347 2.436399 2.438678 2.403878 0.000000 5.413206 7.836876 1.480740 3.741355 2.870380 6.034636 5.118011 0.000000 5.648265 8.342306 2.498441 4.466996 3.401524 6.654912 5.617214 1.547323 0.000000 6.838137 9.003850 2.458218 4.741433 4.289656 7.033659 6.420362 1.541650 2.563836 0.000000 3.996148 5.325190 1.366149 1.376874 1.381693 3.559208 2.751364 2.522447 3.286730 3.734133 0.000000 3.928304 3.052562 3.558224 1.371566 2.733758 1.401058 1.361600 4.834833 5.450172 5.968160 2.312911 0.000000 1.810626 4.280050 3.559862 2.722556 1.359178 3.597996 1.367698 4.226995 4.664185 5.624802 2.301768 2.284590 0.000000 5.523799 1.252100 6.024945 3.695784 5.212242 1.418155 3.032315 7.371868 7.941034 8.417962 4.860822 2.564967 4.388106 0.000000 7.053629 2.454809 6.998246 4.685102 6.548863 2.443606 4.518074 8.426122 9.021477 9.326505 5.988539 3.820258 5.850278 1.532359 0.000000 1.880617 6.790785 4.969756 5.266024 2.901027 6.438747 4.118175 4.738248 4.820221 6.089877 4.273234 5.115711 2.841988 7.132498 8.634330 0.000000 4.776663 7.747562 2.084515 3.992049 2.532233 6.174789 4.905498 1.105156 2.164607 2.178850 2.661705 4.876437 3.841101 7.429431 8.603249 3.921103 0.000000 5.986806 6.823566 1.022231 2.451774 3.264756 4.655359 4.644702 2.174333 3.093188 2.609028 2.030632 3.811311 4.331809 6.071676 6.846739 5.973377 2.963385 0.000000 6.471391 8.642851 2.794525 4.665280 4.124216 6.808551 6.109522 2.199583 1.105799 2.822742 3.711241 5.746370 5.334843 8.123014 9.067946 5.809722 3.093690 3.048241 0.000000 6.152028 9.299543 3.453275 5.502414 4.167502 7.693966 6.493273 2.192467 1.105560 2.826165 4.253660 6.445032 5.416644 8.960799 10.082899 5.013586 2.508313 4.056021 1.791795 0.000000 4.834520 7.698313 2.740786 4.218555 2.880161 6.224695 4.967787 2.189105 1.103303 3.517240 3.058639 4.980923 3.980630 7.414850 8.580811 4.100759 2.496775 3.477001 1.794798 1.790974 0.000000 6.986429 8.909129 2.713960 4.738908 4.482707 6.935094 6.440464 2.198051 3.527634 1.104523 3.865780 5.939832 5.735673 8.298369 9.158759 6.355550 2.522201 2.763821 3.845274 3.829799 4.364362 0.000000 7.556137 9.285460 2.747708 4.921021 4.896534 7.172781 6.863974 2.198069 2.836740 1.107591 4.112994 6.239000 6.207307 8.586076 9.361457 6.929373 3.106323 2.524916 2.645628 3.206350 3.840460 1.795747 0.000000 7.298369 9.918852 3.420083 5.734084 4.944051 8.034995 7.224068 2.182725 2.799694 1.103677 4.619001 6.903755 6.291990 9.401070 10.366100 6.285812 2.531939 3.682171 3.149640 2.610650 3.811270 1.789466 1.783009 0.000000 5.917165 3.245613 4.559594 2.336834 4.572630 1.024625 3.263118 6.019983 6.685249 6.849588 3.708945 2.019327 4.303048 2.095853 2.508819 7.125815 6.311753 4.341807 6.702929 7.757685 6.391589 6.722737 6.853213 7.903737 0.000000 7.497610 3.175680 7.003204 4.768650 6.773926 2.737656 4.923192 8.445307 8.913480 9.324000 6.096938 4.086806 6.196742 2.189433 1.105938 8.997287 8.751451 6.758454 8.831689 10.000958 8.485992 9.247167 9.239306 10.375724 2.549204 0.000000 7.526202 2.571194 8.001547 5.669748 7.359840 3.371295 5.158235 9.404257 9.971518 10.352903 6.926805 4.677111 6.522890 2.151697 1.099165 9.217185 9.522647 7.901904 10.051896 11.019025 9.468592 10.179957 10.422628 11.377597 3.581946 1.793762 0.000000 7.500915 3.178562 6.997400 4.766020 6.776502 2.736347 4.925112 8.447084 9.200721 9.197901 6.095974 4.086404 6.199135 2.190378 1.105965 8.998923 8.631266 6.756192 9.245313 10.258139 8.877090 8.913406 9.222386 10.260033 2.544150 1.790710 1.793806 0.000000 2.417490 7.439578 6.060643 6.325121 3.993384 7.346447 4.967840 5.748035 5.739093 7.053623 5.369821 6.072799 3.789369 7.916377 9.439911 1.101322 4.892296 7.068336 6.739465 5.802068 5.004696 7.322183 7.921816 7.149777 8.091953 9.841477 9.941403 9.845433 0.000000 2.480507 7.081401 4.610312 5.148910 2.783208 6.515934 4.321137 4.260065 4.033018 5.672214 4.063608 5.166032 3.017341 7.315215 8.778725 1.098880 3.601118 5.608006 4.982824 4.197767 3.217824 6.117808 6.421561 5.832298 7.123064 9.009985 9.422210 9.187031 1.811656 0.000000 2.480018 7.082038 4.623855 5.161413 2.805040 6.523203 4.326885 4.288202 4.657885 5.486776 4.080322 5.174772 3.027463 7.319160 8.783713 1.098881 3.322048 5.627568 5.708425 4.802006 4.163152 5.623054 6.422171 5.647791 7.131924 9.193542 9.424753 9.016630 1.811618 1.799273 0.000000 C9H15N5OS 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 0 226.19419999999985 AuxInfo=1/0/N:9,10,15,16,8,14,11,12,13,3,6,4,5,7,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,12.2,13.2,14.2,15.1/rA:31SO1NN2N2NN2CCCC3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;;;s3;s8;s8;s3s4s5;s4s6s7;s1s5s7;s2s6;s14;s1;s8;s3;s9;s9;s9;s10;s10;s10;s6;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6045390 0.2704755 0.1934205 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42575 LenC2= 7468 LenP2D= 23760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.48D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1097.64101492166 -1097.09239867092 0.548616250740 -1097.57778821966 -0.485389548738 -1097.62673870903 -0.048950489366 -1098.01803027396 -0.391291564933 -1098.04205820284 -0.024027928883 -1098.05085840861 -0.008800205764 -1098.05206922045 -0.001210811840 -1098.05218567683 -0.000116456386 -1098.05221605304 -0.000030376210 -1098.05221922993 -0.000003176890 -1098.05235222673 -0.000132996797 -1098.05235211553 0.000000111200 -1098.05235245448 -0.000000338953 -1098.05235258275 -0.000000128267 -1098.05235262364 -0.000000040893 -1098.05235262538 -0.000000001735 -1098.05235262547 -0.000000000092 -1098.05235262551 -0.000000000038 -1098.05235262551 0.000000000003 -1098.05235263 20 1.093792278250e+03 -4.966214222262e+03 1.580320245338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024016. 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= 19701 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= 8.93D-15 1.04D-09 XBig12= 3.77D+02 1.14D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.93D-15 1.04D-09 XBig12= 1.56D+02 2.49D+00. 93 vectors produced by pass 2 Test12= 8.93D-15 1.04D-09 XBig12= 9.29D-01 1.26D-01. 93 vectors produced by pass 3 Test12= 8.93D-15 1.04D-09 XBig12= 5.19D-04 2.36D-03. 63 vectors produced by pass 4 Test12= 8.93D-15 1.04D-09 XBig12= 1.20D-07 9.47D-05. 15 vectors produced by pass 5 Test12= 8.93D-15 1.04D-09 XBig12= 2.02D-11 6.10D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.04D-09 XBig12= 2.51D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 452 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.759 -4.220 188.392 1.011 0.252 88.287 368.459 19.279 371.545 4.218 -1.035 135.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1649.100S 2017-10-12T10:11:46.000+02:00 -88.09594 -18.74277 -14.04656 -14.03393 -14.00602 -14.00595 -14.00025 -10.02003 -10.01764 -10.01468 -9.99944 -9.95330 -9.91814 -9.90716 -9.90335 -9.89251 -7.69705 -5.72027 -5.71461 -5.70686 -0.96434 -0.95026 -0.89106 -0.86786 -0.81823 -0.80862 -0.72399 -0.71797 -0.68771 -0.63492 -0.62945 -0.61732 -0.57606 -0.55998 -0.54849 -0.49977 -0.48255 -0.46767 -0.43458 -0.42649 -0.42170 -0.40993 -0.40291 -0.39972 -0.38060 -0.37707 -0.36585 -0.35557 -0.35378 -0.34946 -0.34692 -0.34330 -0.32774 -0.31621 -0.31278 -0.30771 -0.30277 -0.29088 -0.23166 -0.22574 -0.21973 -0.21395 -0.20372 -0.19486 -0.07280 -0.05466 -0.01194 0.00562 0.03445 0.05722 0.06570 0.07193 0.08101 0.09700 0.10021 0.10774 0.11284 0.12397 0.13490 0.14058 0.14530 0.14914 0.15727 0.16235 0.16495 0.17257 0.17557 0.17748 0.18418 0.19334 0.19912 0.20957 0.21229 0.23110 0.23745 0.24531 0.24762 0.25521 0.25647 0.26598 0.27438 0.27617 0.28026 0.28716 0.29719 0.29989 0.31272 0.31877 0.32501 0.33172 0.33628 0.36070 0.36640 0.37482 0.37869 0.38667 0.40128 0.40945 0.42593 0.43908 0.44402 0.47330 0.48250 0.51390 0.52591 0.53205 0.54200 0.54968 0.55104 0.55986 0.60241 0.61734 0.62629 0.63127 0.64374 0.66161 0.67227 0.69863 0.70494 0.72113 0.74192 0.76343 0.78079 0.78311 0.80708 0.83013 0.85046 0.85559 0.87049 0.89903 0.92029 0.92255 0.94819 0.97826 0.99328 1.01538 1.02937 1.03845 1.04709 1.06391 1.06569 1.07597 1.09476 1.10867 1.10914 1.12780 1.13615 1.17568 1.19250 1.23685 1.26760 1.28473 1.33873 1.39090 1.43105 1.48491 1.52529 1.65640 5.11912 5.12898 5.19792 7.44546 22.38623 22.41776 22.45024 22.45133 22.50413 22.55199 22.60504 22.62239 22.62700 31.45281 31.48229 31.50602 31.54679 31.56106 41.53618 191.70279 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 S O N N N N N C C C C C C C C C H H H H H H H H H H H H H H H 0.289207 -0.182420 -0.345559 -0.158492 -0.034451 -0.376971 0.039151 -0.027706 -0.670468 -0.711802 0.072571 0.073955 -0.312865 0.212829 -0.797684 -0.832582 0.240202 0.320439 0.204441 0.211162 0.246911 0.234564 0.205271 0.226070 0.337254 0.238217 0.268533 0.237995 0.244958 0.273978 0.273294 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 S O N N N N N C C C C C C C C C 0.289207 -0.182420 -0.025120 -0.158492 -0.034451 -0.039717 0.039151 0.212497 -0.007954 -0.045898 0.072571 0.073955 -0.312865 0.212829 -0.052940 -0.040352 0.00000 -1.83659175e+00 -2.03976384e+00 -2.49883852e-02 2.27759415e+02 -4.21959285e+00 1.88392257e+02 1.01054256e+00 2.51936647e-01 8.82872751e+01 -8.6187 -0.0021 -0.0004 0.0009 1.6314 4.7575 19.6558 35.6021 38.8026 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5678 35.5742 38.7931 52.8191 62.2651 83.7917 95.8497 102.1446 110.9379 157.5111 173.8489 187.7596 209.2686 223.9903 237.6800 244.5567 271.1298 330.2812 351.4208 398.0667 425.1145 442.4612 507.5908 534.6866 564.4968 569.3453 645.0204 657.2679 663.1832 687.0119 707.9216 740.5697 799.5912 838.4574 884.1120 890.7267 910.1426 918.3506 944.0775 950.9759 977.1612 989.5537 998.7455 1031.2589 1041.1993 1137.1387 1154.7211 1178.2715 1191.2224 1210.5885 1252.6231 1299.5329 1328.0074 1343.1804 1353.0635 1371.8146 1375.9916 1394.2555 1399.8493 1428.8452 1435.1034 1447.8686 1452.6428 1462.2834 1467.0280 1467.6061 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