Gaussian 09 GINC-KIMIK2019 CBGUSER 000270779 EM64L-G09RevD.01 16-Mar-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 282.2110999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,13,12,15,11,10,9,6,8,7,4,5,2,3,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,20.3/rA:29S3O1OO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;;s1;s2s3;s4s5;s1;s7s9;s8;s10s11;s9;s11s13;s6;s15;s15;s16;s17;s18s19;s12;s13;s14;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23592.inp" -scrdir="/scratch/" chk=000270779.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 000270779 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 6 6 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 6 9 7 7 8 8 15 24 10 11 10 13 12 12 14 21 14 22 23 16 17 18 25 19 26 20 27 20 28 29 1.7051 1.7505 1.2105 1.2613 1.2186 1.2187 1.4122 1.0185 1.4482 1.4777 1.4132 1.4057 1.4064 1.3922 1.4218 1.1011 1.3837 1.0948 1.099 1.4147 1.4091 1.3936 1.0859 1.3957 1.087 1.3992 1.0903 1.398 1.0905 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 15 2 2 3 4 4 5 1 1 10 7 7 9 8 8 12 10 10 11 9 9 14 11 11 13 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 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 19 19 19 20 20 20 9 15 24 24 3 10 10 5 11 11 10 13 13 9 12 12 12 14 14 11 21 21 14 22 22 13 23 23 16 17 17 18 25 25 19 26 26 20 27 27 20 28 28 19 29 29 105.8342 123.7373 118.7035 117.3877 123.558 122.2073 114.2347 125.3993 117.3336 117.2671 113.5076 126.9127 119.5755 115.5877 122.8262 121.586 119.5796 118.961 121.4593 117.6216 120.855 121.5234 119.5836 120.0644 120.3486 120.1725 118.6523 121.1752 118.2743 121.7185 120.0071 119.4983 120.6281 119.87 119.3257 121.2354 119.4273 120.6865 119.5271 119.7864 120.9204 119.348 119.7315 119.5607 120.1987 120.24 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 9 9 6 6 1 1 24 24 2 2 3 3 4 4 5 5 1 1 13 13 1 1 10 10 7 7 9 9 8 8 14 14 8 8 12 12 9 9 22 22 6 6 17 17 6 6 16 16 15 15 25 25 15 15 26 26 16 16 27 27 17 17 28 28 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 9 9 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 15 24 10 13 16 17 16 17 9 12 9 12 12 14 12 14 7 12 7 12 14 22 14 22 11 21 11 21 10 21 10 21 13 23 13 23 11 23 11 23 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 29 81.6341 -93.4751 177.0392 -3.7258 -176.8793 3.267 -1.7105 178.4358 -179.6172 0.4893 0.4047 -179.4888 -179.6949 0.4254 0.2627 -179.617 -0.1828 179.7122 -179.4794 0.4155 -179.5266 -0.1972 -0.3332 178.9961 179.753 -0.2374 -0.1342 179.8753 179.8996 -0.11 -0.2237 179.7667 -179.8195 0.2569 0.3031 -179.6205 -0.0154 179.9063 -179.3428 0.5789 -179.7003 -0.3887 0.156 179.4676 179.7511 0.995 -0.1001 -178.8562 -0.3121 179.7253 -179.6291 0.4083 0.2003 -179.7129 178.9792 -0.9341 0.41 -179.8682 -179.6275 0.0943 -0.3538 179.9246 179.5591 -0.1625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 10153 NPrTT= 52449 LenC2= 8680 LenP2D= 27813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 3.87D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00330 0.00664 0.01054 0.01236 0.01583 0.01594 0.01660 0.01788 0.01818 0.01835 0.01952 0.01963 0.02031 0.02054 0.02058 0.02102 0.02107 0.02107 0.02124 0.02131 0.02138 0.02142 0.02172 0.05246 0.09596 0.09694 0.15055 0.15673 0.15976 0.15998 0.16000 0.16000 0.16002 0.16005 0.16114 0.19717 0.21959 0.21998 0.22008 0.22751 0.23595 0.24016 0.24521 0.24860 0.24989 0.25002 0.25056 0.25283 0.27321 0.30530 0.31660 0.33568 0.33790 0.33915 0.34265 0.34757 0.34795 0.35180 0.35253 0.35293 0.36424 0.40132 0.40816 0.41509 0.41532 0.42696 0.43944 0.44334 0.44559 0.44929 0.45558 0.45980 0.46713 0.47245 0.48643 0.52086 0.73856 0.78642 0.85418 0.96055 0.98706 RFO step: Lambda=-2.06161634D-07. 1 2 0.00119753 0.00000078 0.00000093 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.36797 3.49674 2.42925 2.46307 2.43997 2.43722 2.68445 1.93135 2.77878 2.80229 2.69321 2.67986 2.66499 2.64825 2.67670 2.06606 2.64856 2.06641 2.06569 2.68912 2.68245 2.66470 2.07384 2.66771 2.06943 2.67345 2.07071 2.67154 2.07066 2.06848 1.73293 2.16859 2.00301 2.05578 2.16286 2.08688 2.03344 2.17317 2.05121 2.05880 2.13366 2.09557 2.05395 2.10064 2.04980 2.13275 2.07632 2.08350 2.12337 2.05981 2.10119 2.12218 2.11585 2.06109 2.10624 2.08061 2.08295 2.11962 2.06748 2.12971 2.08569 2.09494 2.09360 2.09464 2.09035 2.09506 2.09771 2.10572 2.08152 2.09593 2.11093 2.07872 2.09353 2.07868 2.10189 2.10260 1.71109 -1.79244 3.09370 -0.04945 2.85079 -0.31763 0.08115 -3.08728 -3.12343 0.01649 0.01820 -3.12507 -3.13906 0.00413 0.00229 -3.13771 0.00580 -3.13403 -3.13427 0.00908 3.13899 0.00083 -0.00409 3.14094 3.13586 -0.00455 -0.00744 3.13533 -3.13921 0.00119 0.00075 3.14114 -3.13925 0.00593 0.00399 -3.13402 -0.00221 3.13571 3.13586 -0.00940 3.10409 -0.03744 -0.01137 3.13029 -3.10970 0.04463 0.00479 -3.12407 0.00964 -3.13948 -3.13202 0.00205 0.00363 -3.13774 3.13247 -0.00890 -0.00124 3.13609 -3.13524 0.00209 -0.00543 3.14042 3.13593 -0.00140 0.00000 0.00012 0.00000 -0.00019 0.00004 0.00004 0.00002 0.00001 0.00007 -0.00007 0.00005 0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00005 0.00008 -0.00002 0.00001 0.00001 0.00012 -0.00013 0.00001 0.00015 -0.00009 -0.00006 0.00003 0.00001 -0.00003 0.00005 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00014 0.00036 0.00007 -0.00006 0.00011 0.00011 -0.00006 -0.00001 0.00007 -0.00026 -0.00007 0.00005 0.00011 0.00004 0.00002 -0.00005 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00008 -0.00011 -0.00022 0.00013 -0.00002 0.00001 0.00000 -0.00006 0.00005 0.00001 0.00027 -0.00027 0.00000 0.00007 -0.00010 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00009 -0.00009 0.00002 0.00004 -0.00007 0.00006 -0.00008 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00078 0.00014 -0.00011 -0.00021 -0.00085 -0.00094 -0.00012 -0.00021 0.00003 0.00003 0.00001 0.00002 -0.00009 -0.00006 0.00005 0.00008 -0.00002 -0.00003 0.00008 0.00007 0.00005 0.00011 -0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00006 0.00004 0.00009 -0.00001 -0.00007 -0.00008 -0.00013 -0.00013 -0.00002 -0.00004 0.00007 0.00008 0.00002 -0.00001 -0.00007 0.00010 0.00005 -0.00001 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00011 -0.00010 -0.00006 -0.00005 0.00006 0.00005 0.00007 0.00006 0.00000 0.00012 -0.00003 -0.00016 0.00000 0.00000 0.00009 0.00004 0.00010 -0.00006 -0.00004 -0.00003 -0.00004 0.00002 0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00011 -0.00014 -0.00001 -0.00013 0.00014 -0.00008 0.00003 0.00005 -0.00007 -0.00003 0.00010 0.00012 0.00000 -0.00012 0.00008 0.00004 -0.00012 0.00014 -0.00009 -0.00004 -0.00004 -0.00001 0.00006 0.00005 -0.00008 0.00003 -0.00002 0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00002 0.00000 -0.00010 -0.00108 -0.00040 0.00011 -0.00131 -0.00129 -0.00031 -0.00029 0.00030 0.00034 0.00030 0.00033 0.00006 0.00000 -0.00012 -0.00018 0.00047 0.00043 -0.00003 -0.00007 -0.00037 -0.00038 0.00012 0.00011 -0.00004 -0.00006 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00004 0.00008 0.00000 0.00002 -0.00006 -0.00010 -0.00001 -0.00009 0.00000 0.00005 -0.00013 0.00002 -0.00015 -0.00002 0.00006 0.00000 0.00008 -0.00012 -0.00005 0.00005 0.00012 0.00007 0.00001 -0.00001 -0.00006 0.00019 0.00007 0.00012 0.00000 -0.00016 -0.00004 -0.00011 0.00001 0.00014 0.00048 0.00004 -0.00022 0.00011 0.00011 0.00003 0.00003 0.00017 -0.00032 -0.00011 0.00002 0.00008 0.00006 0.00005 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00006 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00013 -0.00017 -0.00034 -0.00001 -0.00003 -0.00012 0.00014 -0.00014 0.00007 0.00007 0.00021 -0.00030 0.00009 0.00019 -0.00010 -0.00009 0.00010 0.00004 -0.00013 0.00011 -0.00011 0.00001 -0.00005 0.00008 -0.00003 0.00007 -0.00004 -0.00003 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00006 0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00069 -0.00094 -0.00051 -0.00010 -0.00216 -0.00223 -0.00043 -0.00049 0.00032 0.00037 0.00030 0.00035 -0.00003 -0.00006 -0.00007 -0.00010 0.00045 0.00040 0.00005 0.00000 -0.00032 -0.00027 0.00008 0.00013 -0.00009 -0.00008 -0.00005 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00009 0.00006 0.00006 0.00003 -0.00011 -0.00008 -0.00016 -0.00013 -0.00009 -0.00015 -0.00002 -0.00008 0.00006 0.00008 -0.00001 0.00001 -0.00002 0.00000 0.00004 0.00006 0.00007 0.00001 0.00005 -0.00001 0.00008 -0.00004 0.00006 -0.00005 -0.00010 0.00001 -0.00004 0.00007 3.36811 3.49722 2.42929 2.46285 2.44008 2.43732 2.68449 1.93137 2.77894 2.80197 2.69310 2.67988 2.66506 2.64831 2.67675 2.06604 2.64854 2.06641 2.06570 2.68910 2.68250 2.66474 2.07382 2.66769 2.06942 2.67342 2.07071 2.67156 2.07066 2.06848 1.73280 2.16842 2.00267 2.05577 2.16283 2.08677 2.03359 2.17303 2.05128 2.05887 2.13387 2.09527 2.05404 2.10083 2.04970 2.13265 2.07642 2.08354 2.12323 2.05992 2.10108 2.12219 2.11580 2.06117 2.10620 2.08068 2.08291 2.11959 2.06752 2.12968 2.08568 2.09494 2.09359 2.09466 2.09037 2.09500 2.09775 2.10573 2.08151 2.09592 2.11092 2.07875 2.09351 2.07868 2.10190 2.10259 1.71177 -1.79338 3.09319 -0.04955 2.84863 -0.31987 0.08072 -3.08777 -3.12310 0.01686 0.01850 -3.12473 -3.13909 0.00407 0.00222 -3.13781 0.00625 -3.13363 -3.13423 0.00908 3.13867 0.00057 -0.00401 3.14107 3.13577 -0.00463 -0.00749 3.13530 -3.13922 0.00116 0.00077 3.14115 -3.13915 0.00600 0.00405 -3.13399 -0.00232 3.13563 3.13569 -0.00953 3.10400 -0.03759 -0.01139 3.13021 -3.10964 0.04471 0.00478 -3.12406 0.00962 -3.13948 -3.13197 0.00210 0.00370 -3.13774 3.13251 -0.00892 -0.00116 3.13606 -3.13518 0.00204 -0.00554 3.14043 3.13589 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000187 0.000034 0.005167 0.001198 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.571389e-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 R30 1 1 2 3 4 5 6 6 7 8 9 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 6 9 7 7 8 8 15 24 10 11 10 13 12 12 14 21 14 22 23 16 17 18 25 19 26 20 27 20 28 29 1.7823 1.8504 1.2855 1.3034 1.2912 1.2897 1.4206 1.022 1.4705 1.4829 1.4252 1.4181 1.4103 1.4014 1.4164 1.0933 1.4016 1.0935 1.0931 1.423 1.4195 1.4101 1.0974 1.4117 1.0951 1.4147 1.0958 1.4137 1.0957 1.0946 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 1 1 15 2 2 3 4 4 5 1 1 10 7 7 9 8 8 12 10 10 11 9 9 14 11 11 13 6 6 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 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 19 19 19 20 20 20 9 15 24 24 3 10 10 5 11 11 10 13 13 9 12 12 12 14 14 11 21 21 14 22 22 13 23 23 16 17 17 18 25 25 19 26 26 20 27 27 20 28 28 19 29 29 99.2895 124.2509 114.7638 117.7874 123.9226 119.5697 116.5078 124.5137 117.5254 117.9608 122.2498 120.0675 117.6826 120.3577 117.4447 122.1975 118.9645 119.3756 121.6599 118.0186 120.3893 121.592 121.2292 118.092 120.6785 119.2101 119.3443 121.4453 118.4579 122.0231 119.5013 120.0315 119.9547 120.0139 119.7681 120.038 120.1899 120.6487 119.262 120.0879 120.9476 119.1017 119.9507 119.0995 120.4296 120.4704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 6 6 1 1 24 24 2 2 3 3 4 4 5 5 1 1 13 13 1 1 10 10 7 7 9 9 8 8 14 14 8 8 12 12 9 9 22 22 6 6 17 17 6 6 16 16 15 15 25 25 15 15 26 26 16 16 27 27 17 17 28 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 9 9 15 15 15 15 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 15 24 10 13 16 17 16 17 9 12 9 12 12 14 12 14 7 12 7 12 14 22 14 22 11 21 11 21 10 21 10 21 13 23 13 23 11 23 11 23 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 98.0381 -102.6992 177.2559 -2.8332 163.3383 -18.1991 4.6495 -176.8879 -178.9593 0.9447 1.0425 -179.0535 -179.8547 0.2368 0.131 -179.7774 0.3323 -179.567 -179.5805 0.5202 179.851 0.0477 -0.2342 179.9625 179.6716 -0.2607 -0.4263 179.6414 -179.8634 0.0681 0.0429 179.9743 -179.8655 0.3399 0.2286 -179.566 -0.1269 179.6632 179.6713 -0.5386 177.851 -2.1453 -0.6514 179.3523 -178.1727 2.5569 0.2744 -178.996 0.5524 -179.879 -179.4514 0.1172 0.2078 -179.7794 179.4771 -0.5101 -0.0711 179.685 -179.6361 0.12 -0.3112 179.9328 179.6758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2110999999998 AuxInfo=1/0/N:20,18,19,16,17,14,13,12,15,11,10,9,6,8,7,4,5,2,3,1/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,20.3/rA:29S3O1OO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;;;s1;s2s3;s4s5;s1;s7s9;s8;s10s11;s9;s11s13;s6;s15;s15;s16;s17;s18s19;s12;s13;s14;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.942553 0.000000 2.034818 2.178079 0.000000 6.678541 6.386700 6.975412 0.000000 6.638179 5.076093 6.281344 2.165766 0.000000 1.705140 5.628049 3.720465 7.217049 7.641161 0.000000 2.753215 1.210477 1.261288 6.029998 5.114935 4.426107 0.000000 6.010928 5.235450 6.022579 1.218554 1.218686 6.805871 4.986342 0.000000 1.750509 3.548910 2.579312 4.934593 4.962386 2.756928 2.421231 4.269701 0.000000 2.652358 2.330494 2.277649 4.700881 4.129639 4.042529 1.448203 3.755080 1.413228 0.000000 4.533588 4.242345 4.668633 2.306996 2.306300 5.371954 3.748719 1.477736 2.792236 2.394097 0.000000 3.996243 2.860127 3.589107 3.561149 2.726280 5.217401 2.506684 2.480521 2.461149 1.406399 1.392190 0.000000 2.827729 4.754271 3.984752 4.113470 4.735770 3.104565 3.723020 3.770972 1.405702 2.436030 2.431756 2.843800 0.000000 4.078666 5.027445 4.834094 2.730497 3.583150 4.487167 4.231681 2.497965 2.410593 2.786455 1.421776 2.454728 1.383653 0.000000 2.752543 6.530288 4.691945 7.517631 8.154814 1.412188 5.340083 7.241246 3.527516 4.844586 5.879327 5.900336 3.549367 4.849470 0.000000 4.033350 7.881935 6.026558 8.268653 9.167561 2.426591 6.679684 8.160650 4.724202 6.102742 6.877816 7.075853 4.472054 5.685847 1.414696 0.000000 3.108649 6.367079 4.704948 7.440585 7.967930 2.464154 5.258920 7.121483 3.684158 4.805477 5.814385 5.785879 3.777068 4.924613 1.409062 2.445536 0.000000 5.177899 8.892770 7.099951 8.879075 9.911208 3.702288 7.713608 8.874265 5.751521 7.094400 7.681931 7.978713 5.373931 6.455332 2.425886 1.393574 2.805583 0.000000 4.503748 7.599693 6.033072 8.121942 8.826501 3.726269 6.537605 7.940164 4.943026 6.028599 6.757510 6.874517 4.817084 5.803222 2.420727 2.800162 1.395718 2.417085 0.000000 5.377421 8.777943 7.112228 8.814216 9.760108 4.216097 7.661372 8.778086 5.850374 7.070453 7.633716 7.896999 5.526794 6.511962 2.804374 2.426920 2.430608 1.399181 1.398040 0.000000 4.834754 2.629751 4.004141 3.926330 2.448009 6.192634 2.769519 2.719506 3.459735 2.186011 2.180236 1.101053 3.944846 3.460030 6.909039 8.125972 6.725370 9.024839 7.803114 8.888205 0.000000 3.039335 5.697913 4.619781 4.781746 5.701929 2.680171 4.592260 4.651670 2.171758 3.430554 3.428660 3.938538 1.094796 2.154954 2.886181 3.565718 3.334789 4.444275 4.262133 4.745987 5.039575 0.000000 4.990138 6.106924 5.908280 2.398812 3.893412 5.120738 5.330610 2.684458 3.417829 3.884897 2.174317 3.433391 2.167161 1.098988 5.306936 5.925286 5.411524 6.558372 6.102506 6.642175 4.347072 2.505730 0.000000 2.369196 6.156386 4.274076 7.542949 8.054233 1.018518 4.975093 7.190905 3.309972 4.578976 5.793530 5.704014 3.523449 4.855794 2.086852 2.573807 3.360660 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5.228624 2.462235 2.485090 2.482305 1.410250 1.401396 0.000000 2.839803 4.816414 4.189049 4.176847 4.808323 2.898686 3.790337 3.784808 1.418122 2.433129 2.430706 2.836154 0.000000 4.156395 5.022783 5.013133 2.775869 3.657235 4.280118 4.277783 2.503204 2.456911 2.807608 1.416448 2.460487 1.401558 0.000000 2.836238 7.029743 5.303761 7.516630 8.284026 1.420551 5.765553 7.270726 3.689202 5.053865 5.932383 6.044490 3.570811 4.841898 0.000000 4.109434 8.393255 6.642211 8.348453 9.368480 2.443250 7.121789 8.270498 4.950981 6.356108 7.010751 7.277095 4.612697 5.783996 1.423021 0.000000 3.215464 6.875606 5.281143 7.492181 8.143298 2.484233 5.686571 7.199873 3.857558 5.037724 5.911878 5.968019 3.828011 4.960162 1.419489 2.455479 0.000000 5.278480 9.432154 7.720910 9.062480 10.204753 3.737504 8.184400 9.083312 6.037210 7.402395 7.906747 8.252344 5.610263 6.658699 2.453951 1.410099 2.827831 0.000000 4.620325 8.122050 6.594242 8.291910 9.106002 3.763013 6.981174 8.132769 5.186498 6.316772 6.962415 7.136374 4.993005 5.966783 2.449009 2.821175 1.411693 2.438317 0.000000 5.498407 9.324381 7.712331 9.045788 10.095470 4.263197 8.135596 9.031059 6.147760 7.397613 7.896318 8.202173 5.782706 6.749801 2.843538 2.454328 2.458477 1.414727 1.413718 0.000000 5.053620 2.417197 3.958893 3.996989 2.459130 6.236039 2.665734 2.717052 3.468697 2.178091 2.182781 1.093310 3.929427 3.457145 7.068344 8.332341 6.925278 9.299870 8.075773 9.197326 0.000000 2.930140 5.781552 4.839986 4.846051 5.784126 2.308188 4.667409 4.673742 2.160379 3.419515 3.429972 3.929561 1.093499 2.173483 2.796473 3.647983 3.289556 4.649042 4.378524 4.966299 5.022789 0.000000 5.020894 6.085376 6.088583 2.432692 3.980769 4.822329 5.370346 2.700965 3.453999 3.900431 2.172275 3.439137 2.181233 1.093117 5.209779 5.944161 5.363792 6.698572 6.198397 6.822775 4.346768 2.529772 0.000000 2.397277 6.601016 4.858029 7.415916 8.060135 1.022025 5.341025 7.092606 3.352085 4.690383 5.718173 5.735853 3.393063 4.707707 2.101469 2.599792 3.385261 4.004628 4.549359 4.808658 6.737262 2.735869 5.172637 0.000000 4.413110 8.749781 6.978508 8.631763 9.700499 2.664930 7.473183 8.585682 5.285808 6.705499 7.336253 7.624974 4.921922 6.083890 2.188346 1.097427 3.450879 2.177350 3.918574 3.446886 8.687370 3.922506 6.207813 2.377922 0.000000 2.804661 5.955842 4.462587 7.108234 7.490835 2.733397 4.822413 6.663561 3.298489 4.283196 5.355878 5.236981 3.537490 4.622160 2.184134 3.449791 1.095094 3.922877 2.178741 3.448780 6.118230 3.318192 5.191980 3.743492 4.358839 0.000000 6.236976 10.457709 8.725927 9.823433 11.094063 4.609228 9.200824 9.933674 7.004604 8.393537 8.802061 9.217087 6.501124 7.501073 3.442599 2.167869 3.923576 1.095775 3.434848 2.180944 10.280130 5.483499 7.443096 4.695695 2.494669 5.018615 0.000000 5.225429 8.270718 6.886372 8.525114 9.234850 4.647197 7.222086 8.338320 5.662469 6.627773 7.243394 7.373453 5.532784 6.380305 3.437085 3.916893 2.167535 3.434067 1.095749 2.178540 8.233902 5.071969 6.626533 5.510475 5.014282 2.495348 4.345130 0.000000 6.563516 10.280408 8.709055 9.792117 10.910483 5.357715 9.119764 9.844465 7.170144 8.382227 8.781404 9.133022 6.761162 7.640871 3.938129 3.446358 3.449925 2.183621 2.183146 1.094592 10.110495 5.954825 7.637649 5.885391 4.350673 4.352038 2.518463 2.515842 0.000000 0.4640857 0.1709961 0.1359176 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= 217 217 217 217 217 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 52449 LenC2= 8579 LenP2D= 27352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.47D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1323.85833117345 -1323.00675510269 0.851576070758 -1316.64545609001 6.361299012680 -1323.74166873490 -7.096212644892 -1323.11530824218 0.626360492722 -1324.35136237221 -1.236054130032 -1324.15523530785 0.196127064365 -1324.37207705509 -0.216841747245 -1324.41424882544 -0.042171770346 -1324.41645003877 -0.002201213329 -1324.41803227444 -0.001582235670 -1324.41849589727 -0.000463622830 -1324.41852151776 -0.000025620497 -1324.41853273506 -0.000011217301 -1324.41854037813 -0.000007643066 -1324.41854200423 -0.000001626096 -1324.41848537686 0.000056627364 -1324.41848548263 -0.000000105771 -1324.41848550637 -0.000000023738 -1324.41848558228 -0.000000075909 -1324.41848566602 -0.000000083743 -1324.41848566794 -0.000000001917 -1324.41848566794 -0.000000000001 -1324.41848566802 -0.000000000081 -1324.41848566804 -0.000000000020 -1324.41848567 25 1.321052994253e+03 -6.327036102604e+03 2.073033675515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12915543e+00 -8.00457515e-01 -9.33713944e-01 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.055881270 0.026312154 -0.025388321 0.079654311 0.052573202 0.037655956 -0.021037373 0.052272948 -0.001391288 -0.004204343 -0.097186230 -0.012019544 0.074308678 0.051786056 0.036557286 -0.021867192 -0.044146761 -0.011137941 0.003053018 -0.054022273 -0.004058543 -0.055729510 0.038135577 -0.019230642 0.014502093 -0.002766722 0.005168085 0.006196982 -0.016680483 0.001903058 -0.014937067 0.000917063 -0.006020900 0.008359502 0.013668718 0.004622282 -0.011433784 -0.003225788 -0.004901712 0.011919094 -0.013126226 0.003263631 0.003925728 0.001897731 -0.012509646 0.000671515 0.002350596 0.000345084 0.003304692 0.003100962 0.002055582 -0.007263612 -0.006676315 -0.005285088 -0.001299895 -0.000449887 0.010144198 -0.007580318 -0.006009308 0.006241530 -0.003184491 -0.002369317 -0.001681100 -0.000035214 0.001664669 -0.000297846 0.000177060 0.003588283 0.000581701 -0.000677945 -0.000037497 -0.002958500 0.001493877 0.000405434 -0.007500636 0.003807147 0.003342643 0.001252352 -0.002420079 -0.002470571 -0.002043892 0.000014913 0.000367596 0.003708460 -0.003836514 -0.003216252 0.002926391 0.097186230 0.023995140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1324.48529277010 -1324.48535029269 -0.000057522592 -1324.48534292912 0.000007363569 -1324.48535069302 -0.000007763897 -1324.48541840576 -0.000067712744 -1324.48541771227 0.000000693491 -1324.48541844053 -0.000000728259 -1324.48541847259 -0.000000032062 -1324.48541871023 -0.000000237635 -1324.48541871325 -0.000000003024 -1324.48541871388 -0.000000000633 -1324.48541871411 -0.000000000230 -1324.48541871413 -0.000000000020 -1324.48541871415 -0.000000000021 -1324.48541871 14 1.319239680974e+03 -6.232829012396e+03 2.027235097683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V -88.172295 -18.829623 -18.826405 -18.818627 -18.818538 -14.236274 -14.230119 -14.057628 -10.014034 -10.004573 -10.003762 -9.975725 -9.971481 -9.971052 -9.963283 -9.921488 -9.920892 -9.919620 -9.917512 -9.911964 -7.769551 -5.793748 -5.787923 -5.778409 -1.135741 -1.128540 -0.981395 -0.973619 -0.885765 -0.860345 -0.796089 -0.783941 -0.764523 -0.722186 -0.690018 -0.685867 -0.675665 -0.640825 -0.599437 -0.570886 -0.556030 -0.554358 -0.523190 -0.499333 -0.496975 -0.495773 -0.491473 -0.487256 -0.480247 -0.466145 -0.452791 -0.448255 -0.442514 -0.427485 -0.404187 -0.400340 -0.390712 -0.387428 -0.377779 -0.369511 -0.349499 -0.330807 -0.320490 -0.314696 -0.295840 -0.292378 -0.291516 -0.284103 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68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74123 1.22705 0.98170 1.00365 1.12773 0.85932 1.79050 1.79179 1.80696 0.21214 0.21206 0.20940 0.59596 0.61300 0.80931 0.37595 0.38402 0.76122 1.13277 0.85879 0.99376 0.93194 0.98347 1.27781 1.02176 0.24854 0.39286 0.33928 1.13279 0.85879 0.99232 0.94075 0.97505 1.24244 1.06097 0.23347 0.39013 0.36877 1.13277 0.85881 0.99273 0.92986 1.32728 0.87638 1.07941 0.43853 0.18382 0.37711 1.13277 0.85880 0.99318 0.93053 1.02143 1.24133 1.01986 0.27256 0.37867 0.34275 1.15921 0.83115 0.80191 0.87763 1.05714 1.04794 0.96447 0.40570 0.39879 0.31338 1.15965 0.83047 0.89267 0.65218 0.94534 1.00106 0.96810 0.08112 0.18093 0.27830 1.15966 0.83047 0.89459 0.64329 0.98435 0.96034 0.96621 0.16876 0.08881 0.28330 1.17447 0.81384 0.74214 0.73120 0.85452 0.92536 0.77457 0.04868 0.18281 0.22820 1.17434 0.81391 0.76118 0.38084 0.93080 0.77993 0.87684 -0.30963 -0.06080 0.12696 1.17437 0.81399 0.76772 0.36005 0.82782 0.90325 0.85059 -0.07857 -0.23239 0.17055 1.17436 0.81396 0.75681 0.59837 0.93100 0.92606 0.76454 0.17635 0.16794 0.18320 1.17436 0.81405 0.75432 0.53791 0.93536 0.89834 0.78854 0.04785 -0.12222 0.20690 1.17440 0.81399 0.75851 0.58021 0.88125 0.97603 0.74895 0.11890 0.17303 0.18830 1.17445 0.81410 0.76996 0.29193 0.81757 0.81722 0.91800 -0.04662 0.04752 -0.16890 1.17434 0.81415 0.74729 0.53703 0.86310 0.84116 0.92403 0.14856 0.19064 0.18120 1.17433 0.81416 0.74918 0.52175 0.88693 0.85091 0.89330 0.18721 0.22647 0.07060 1.17443 0.81416 0.75821 0.51450 0.86154 0.81688 0.92041 0.14150 0.19093 -0.00253 1.17443 0.81414 0.75768 0.52188 0.84987 0.80769 0.94044 0.05800 0.13491 0.14750 1.17439 0.81422 0.75252 0.52556 0.87341 0.82998 0.90857 0.16845 0.19152 0.02223 0.49535 0.16658 0.50523 0.19148 0.50431 0.19743 0.48965 0.17323 0.51479 0.26236 0.51291 0.24249 0.51563 0.25609 0.51554 0.25667 0.51521 0.25203 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 S O O O O N N N C C C C C C C C C C C C H H H H H H H H H 0.496996 -0.180988 -0.195471 -0.196691 -0.191879 -0.857319 0.010178 0.020237 -0.475784 0.525640 0.442621 -0.492584 -0.035412 -0.413563 0.564767 -0.421490 -0.374843 -0.190039 -0.206542 -0.260846 0.338070 0.303286 0.298259 0.337116 0.222858 0.244597 0.228286 0.227784 0.232756 0.00000 -1.92280704e+00 -8.52832897e-01 -1.10268013e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8873 -2.1677 -2.8027 6.0365 -139.5342 -142.3116 -111.7186 9.1428 -4.0031 1.8010 -8.3461 -11.1235 19.4696 9.1428 -4.0031 1.8010 -110.8678 -107.7051 -7.7359 -42.1016 -20.6255 -37.9519 -22.0654 -19.7476 -12.6094 2.6349 -7425.9652 -2645.7816 -592.5360 122.9112 -595.7367 -345.1728 46.0843 -360.6029 54.5962 -1662.9595 -1191.2412 -491.4676 60.9945 -172.1535 -76.9669 0 -1324.4854187 3.48E-9 4.61E-5 -6.2051295,-8.2700133,14.4751428,6.7974132,-2.976241,1.339012 C01 [X(C12H9N3O4S1)] -1.922807 -0.8528329 -1.1026801 @ -0.000139693 0.000025924 -0.000075760 0.000006380 -0.000005105 -0.000000255 0.000169454 -0.000057300 0.000064560 0.000010554 -0.000041808 -0.000002657 0.000034018 0.000010355 0.000010220 0.000034919 -0.000008417 0.000019402 -0.000136778 0.000134366 -0.000040116 -0.000103452 0.000065890 -0.000034105 0.000146010 -0.000056102 0.000071079 -0.000042045 0.000020830 -0.000022220 0.000122951 -0.000078367 0.000040071 -0.000010830 -0.000008992 -0.000005958 -0.000048414 -0.000009266 -0.000022903 -0.000031678 0.000032667 -0.000012718 -0.000011177 -0.000005357 -0.000023777 0.000005504 0.000006050 -0.000003557 -0.000000782 -0.000010393 0.000024401 -0.000010868 -0.000001424 0.000010708 0.000007881 0.000011796 0.000007176 -0.000005795 -0.000014499 -0.000004150 -0.000007900 -0.000000008 -0.000005822 0.000009132 -0.000006944 0.000001138 0.000007029 -0.000003127 0.000004254 0.000000189 0.000003959 -0.000007973 0.000000596 0.000001794 0.000001965 0.000000542 0.000001381 -0.000002919 -0.000002004 -0.000002944 0.000002689 -0.000002000 -0.000003340 0.000002857 -0.000001744 -0.000001620 0.000004371 282.2110999999998 AuxInfo=1/0/N:20,18,19,16,17,14,13,12,15,11,10,9,6,8,7,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:29SO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s2s3;s4s5;s1;s7s9;s8;s10s11;s9;s11s13;s6;s15;s15;s16;s17;s18s19;s12;s13;s14;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000270779 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H9N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2110999999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,13,12,15,11,10,9,6,8,7,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:29SO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s2s3;s4s5;s1;s7s9;s8;s10s11;s9;s11s13;s6;s15;s15;s16;s17;s18s19;s12;s13;s14;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24386.inp" -scrdir="/scratch/" chk=000270779-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 000270779 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000183 0.000058 0.079792 0.024725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.167445e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.8687785984 226 528 226 75 75 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 29 29 29 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 0 282.2110999999998 AuxInfo=1/0/N:20,18,19,16,17,14,13,12,15,11,10,9,6,8,7,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:29SO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s2s3;s4s5;s1;s7s9;s8;s10s11;s9;s11s13;s6;s15;s15;s16;s17;s18s19;s12;s13;s14;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.452046 0.000000 2.569813 2.285060 0.000000 6.846331 6.316926 7.142831 0.000000 6.869148 4.855365 6.316345 2.284204 0.000000 1.782252 6.092632 4.347584 7.046579 7.617021 0.000000 3.169619 1.285502 1.303403 6.078868 5.060882 4.812461 0.000000 6.161307 5.073557 6.089555 1.291175 1.289720 6.668698 4.946893 0.000000 1.850398 3.673315 2.773293 5.036014 5.049520 2.768591 2.512315 4.311040 0.000000 2.875686 2.383364 2.360501 4.784068 4.176805 4.145292 1.470465 3.768716 1.425187 0.000000 4.678461 4.158820 4.769944 2.373998 2.378202 5.257038 3.742251 1.482907 2.828149 2.410291 0.000000 4.197521 2.758112 3.625970 3.637343 2.767633 5.228624 2.462235 2.485090 2.482304 1.410250 1.401396 0.000000 2.839803 4.816414 4.189049 4.176847 4.808323 2.898687 3.790337 3.784808 1.418122 2.433130 2.430706 2.836154 0.000000 4.156394 5.022783 5.013133 2.775869 3.657235 4.280117 4.277783 2.503204 2.456910 2.807608 1.416449 2.460487 1.401557 0.000000 2.836239 7.029743 5.303762 7.516631 8.284026 1.420552 5.765553 7.270726 3.689202 5.053866 5.932384 6.044489 3.570812 4.841898 0.000000 4.109434 8.393255 6.642210 8.348453 9.368480 2.443250 7.121788 8.270498 4.950981 6.356108 7.010751 7.277094 4.612697 5.783995 1.423021 0.000000 3.215464 6.875605 5.281143 7.492181 8.143298 2.484233 5.686571 7.199873 3.857558 5.037725 5.911878 5.968018 3.828011 4.960162 1.419489 2.455478 0.000000 5.278480 9.432154 7.720910 9.062480 10.204753 3.737504 8.184399 9.083312 6.037211 7.402395 7.906747 8.252343 5.610263 6.658699 2.453951 1.410099 2.827831 0.000000 4.620326 8.122050 6.594241 8.291909 9.106002 3.763014 6.981173 8.132769 5.186498 6.316772 6.962415 7.136373 4.993005 5.966782 2.449009 2.821176 1.411694 2.438318 0.000000 5.498408 9.324382 7.712331 9.045788 10.095471 4.263198 8.135596 9.031060 6.147761 7.397615 7.896319 8.202173 5.782706 6.749801 2.843538 2.454329 2.458477 1.414727 1.413719 0.000000 5.053620 2.417197 3.958893 3.996989 2.459130 6.236039 2.665734 2.717052 3.468696 2.178091 2.182781 1.093310 3.929427 3.457145 7.068344 8.332341 6.925278 9.299870 8.075772 9.197326 0.000000 2.930140 5.781552 4.839986 4.846051 5.784126 2.308188 4.667408 4.673743 2.160379 3.419515 3.429973 3.929561 1.093499 2.173483 2.796473 3.647982 3.289555 4.649041 4.378523 4.966299 5.022789 0.000000 5.020894 6.085376 6.088583 2.432692 3.980769 4.822329 5.370345 2.700965 3.453999 3.900431 2.172275 3.439136 2.181233 1.093117 5.209779 5.944162 5.363792 6.698572 6.198397 6.822775 4.346767 2.529773 0.000000 2.397277 6.601016 4.858029 7.415916 8.060135 1.022025 5.341025 7.092607 3.352085 4.690383 5.718174 5.735852 3.393063 4.707706 2.101469 2.599792 3.385261 4.004628 4.549359 4.808658 6.737262 2.735869 5.172637 0.000000 4.413111 8.749781 6.978509 8.631763 9.700499 2.664930 7.473183 8.585682 5.285808 6.705500 7.336254 7.624973 4.921922 6.083889 2.188346 1.097427 3.450879 2.177350 3.918575 3.446886 8.687370 3.922505 6.207814 2.377922 0.000000 2.804661 5.955842 4.462586 7.108234 7.490835 2.733397 4.822412 6.663561 3.298489 4.283196 5.355878 5.236980 3.537490 4.622160 2.184134 3.449791 1.095095 3.922878 2.178741 3.448782 6.118230 3.318191 5.191980 3.743492 4.358840 0.000000 6.236977 10.457709 8.725927 9.823433 11.094063 4.609228 9.200824 9.933674 7.004605 8.393537 8.802061 9.217087 6.501124 7.501072 3.442599 2.167869 3.923576 1.095775 3.434848 2.180944 10.280130 5.483499 7.443096 4.695695 2.494669 5.018616 0.000000 5.225430 8.270717 6.886371 8.525114 9.234849 4.647197 7.222086 8.338320 5.662469 6.627773 7.243394 7.373452 5.532783 6.380304 3.437085 3.916893 2.167535 3.434067 1.095748 2.178540 8.233901 5.071968 6.626533 5.510474 5.014282 2.495348 4.345130 0.000000 6.563517 10.280408 8.709055 9.792117 10.910483 5.357716 9.119763 9.844466 7.170144 8.382228 8.781404 9.133021 6.761162 7.640871 3.938128 3.446359 3.449925 2.183622 2.183146 1.094591 10.110495 5.954825 7.637650 5.885392 4.350674 4.352038 2.518463 2.515843 0.000000 C12H9N3O4S 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 0 282.2110999999998 AuxInfo=1/0/N:20,18,19,16,17,14,13,12,15,11,10,9,6,8,7,4,5,2,3,1/E:(2,3)(4,5)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1,18.1,19.1/rA:29SO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1;s2s3;s4s5;s1;s7s9;s8;s10s11;s9;s11s13;s6;s15;s15;s16;s17;s18s19;s12;s13;s14;s6;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4640857 0.1709961 0.1359176 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= 10153 NPrTT= 52449 LenC2= 8579 LenP2D= 27352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.47D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1323.88061057621 -1322.90672209495 0.973888481252 -1316.09734803501 6.809374059944 -1323.74230905314 -7.644961018132 -1323.18391242731 0.558396625830 -1324.44144649236 -1.257534065046 -1324.32633887243 0.115107619930 -1324.33335183056 -0.007012958135 -1324.47959401793 -0.146242187366 -1324.48341218697 -0.003818169037 -1324.48465896800 -0.001246781031 -1324.48524306195 -0.000584093955 -1324.48525645079 -0.000013388835 -1324.48528386678 -0.000027415990 -1324.48529310691 -0.000009240134 -1324.48529689530 -0.000003788393 -1324.48544189074 -0.000144995442 -1324.48544147012 0.000000420622 -1324.48544176877 -0.000000298645 -1324.48544165678 0.000000111988 -1324.48544228356 -0.000000626776 -1324.48544232036 -0.000000036799 -1324.48544232198 -0.000000001628 -1324.48544232273 -0.000000000745 -1324.48544232277 -0.000000000045 -1324.48544232277 0.000000000006 -1324.48544232 26 1.319239550745e+03 -6.232828573126e+03 2.027234801459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857026. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.26D-14 1.11D-09 XBig12= 1.09D+03 1.46D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.26D-14 1.11D-09 XBig12= 1.39D+03 8.97D+00. 87 vectors produced by pass 2 Test12= 1.26D-14 1.11D-09 XBig12= 3.73D+00 2.24D-01. 87 vectors produced by pass 3 Test12= 1.26D-14 1.11D-09 XBig12= 3.33D-03 4.99D-03. 80 vectors produced by pass 4 Test12= 1.26D-14 1.11D-09 XBig12= 1.23D-06 8.89D-05. 23 vectors produced by pass 5 Test12= 1.26D-14 1.11D-09 XBig12= 1.06D-10 9.82D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.11D-09 XBig12= 2.89D-14 1.98D-08. 1 vectors produced by pass 7 Test12= 1.26D-14 1.11D-09 XBig12= 6.40D-17 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 455 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.237 11.828 197.418 18.424 5.661 123.607 645.918 32.540 479.860 93.488 29.781 258.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2061.900S 2018-03-16T14:58:24.000+01:00 -88.17229 -18.82962 -18.82640 -18.81863 -18.81854 -14.23628 -14.23012 -14.05763 -10.01404 -10.00458 -10.00377 -9.97573 -9.97149 -9.97106 -9.96329 -9.92150 -9.92090 -9.91962 -9.91751 -9.91196 -7.76955 -5.79375 -5.78792 -5.77841 -1.13574 -1.12854 -0.98140 -0.97362 -0.88577 -0.86035 -0.79609 -0.78394 -0.76452 -0.72219 -0.69002 -0.68587 -0.67567 -0.64083 -0.59944 -0.57089 -0.55603 -0.55436 -0.52319 -0.49933 -0.49698 -0.49577 -0.49148 -0.48726 -0.48025 -0.46615 -0.45279 -0.44826 -0.44252 -0.42749 -0.40419 -0.40034 -0.39072 -0.38743 -0.37778 -0.36951 -0.34950 -0.33081 -0.32049 -0.31470 -0.29584 -0.29238 -0.29152 -0.28411 -0.28208 -0.27448 -0.26535 -0.25650 -0.25136 -0.23942 -0.20186 -0.16339 -0.15767 -0.08549 -0.06884 -0.05696 -0.05073 -0.04085 -0.02134 0.03160 0.05183 0.05767 0.06096 0.08473 0.08873 0.09477 0.11729 0.12171 0.12470 0.12653 0.13134 0.13429 0.13617 0.14759 0.16131 0.17446 0.18258 0.18859 0.20613 0.21202 0.21571 0.22490 0.23672 0.25589 0.26126 0.26454 0.27742 0.28088 0.28375 0.29180 0.29372 0.29893 0.30334 0.31827 0.32288 0.33389 0.33805 0.34196 0.34338 0.35044 0.35673 0.36228 0.36762 0.37236 0.38154 0.38629 0.39060 0.41176 0.41426 0.42174 0.42839 0.43597 0.44651 0.45679 0.46294 0.47413 0.47888 0.48683 0.49871 0.51814 0.52981 0.53197 0.53755 0.55321 0.55686 0.56869 0.57675 0.58756 0.59822 0.60623 0.61708 0.62812 0.64085 0.64318 0.65632 0.65749 0.67271 0.68174 0.68732 0.69995 0.71481 0.72164 0.73540 0.74626 0.78592 0.80695 0.81832 0.83614 0.86030 0.87959 0.88852 0.90273 0.90922 0.93966 0.95053 0.97965 0.98519 0.99966 1.00609 1.03453 1.06335 1.09614 1.11222 1.13407 1.16699 1.22345 1.24965 1.27207 1.30449 1.32755 1.37728 1.39006 1.42988 1.48722 1.52920 1.54404 1.71471 1.75189 5.08263 5.09679 5.24392 7.43343 22.20340 22.26791 22.50532 22.52634 22.52784 22.54464 22.61512 22.62029 22.64217 22.65916 22.72624 22.75535 31.30961 31.33783 31.47562 41.42364 41.43162 41.52410 41.54607 191.68768 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 S O O O O N N N C C C C C C C C C C C C H H H H H H H H H 0.496987 -0.180976 -0.195484 -0.196694 -0.191868 -0.857186 0.010165 0.020217 -0.475759 0.525580 0.442686 -0.492680 -0.035333 -0.413578 0.564553 -0.421398 -0.374864 -0.190036 -0.206513 -0.260853 0.338100 0.303301 0.298245 0.337106 0.222866 0.244590 0.228299 0.227760 0.232767 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N N N C C C C C C C C C C C C 0.496987 -0.180976 -0.195484 -0.196694 -0.191868 -0.520080 0.010165 0.020217 -0.475759 0.525580 0.442686 -0.154580 0.267968 -0.115333 0.564553 -0.198532 -0.130274 0.038263 0.021247 -0.028086 0.00000 -2.13503750e+00 -5.14897591e-01 -9.03391589e-01 3.07236883e+02 1.18276579e+01 1.97418056e+02 1.84237365e+01 5.66070206e+00 1.23607231e+02 -2.5001 -0.0024 -0.0018 -0.0013 1.8524 5.9143 19.6606 31.8485 32.1414 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 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 19.6063 31.8440 32.1366 55.2209 82.4927 96.8275 138.0827 161.0836 169.3855 182.7150 212.8453 247.4477 283.4376 304.4545 326.4908 352.2232 387.3369 405.6889 442.1724 453.4669 493.1512 501.8680 508.0154 520.6371 565.5168 586.3624 611.0933 650.9257 655.2512 688.5279 692.5327 715.8485 736.4986 743.0443 756.3187 759.8464 825.0549 846.0633 866.5441 870.7200 890.5090 963.3879 969.0424 980.6725 985.3432 1008.7438 1021.3432 1024.4414 1067.6103 1086.9294 1119.6350 1141.7697 1171.7728 1185.4347 1196.4471 1210.4006 1232.9958 1248.5109 1299.0591 1356.1201 1359.5316 1364.8669 1396.4287 1401.6294 1422.9188 1439.6204 1460.1298 1480.3461 1575.4333 1594.1143 1597.4875 1612.7016 3116.3951 3132.3016 3143.4088 3154.0086 3163.9852 3171.1486 3185.1874 3187.1258 3549.1854 7.1155 3.9424 7.6758 15.2000 8.1518 9.4162 8.0920 5.4789 10.0777 8.4890 6.8607 6.5361 7.4244 8.3968 11.1577 12.1845 9.3530 2.8737 3.4324 1.3739 10.2002 3.4308 3.8592 6.5268 6.0036 6.0319 6.3010 8.2646 7.9224 10.8282 1.9317 5.5469 5.4817 4.7863 11.4463 1.7624 1.2590 5.3120 2.7078 2.0546 1.4647 1.3661 1.4659 5.6982 1.3226 1.3511 5.7653 2.1544 1.6566 1.5496 9.3877 1.3122 1.0489 1.1183 9.8203 4.1792 1.8162 2.1050 1.6432 6.0788 1.6946 8.7866 7.8744 3.1913 7.8091 2.7092 2.0686 2.4082 9.1675 6.0009 6.9878 6.2262 1.0878 1.0859 1.0919 1.0950 1.0886 1.1013 1.0925 1.0956 1.0770 0.0016 0.0024 0.0047 0.0273 0.0327 0.0520 0.0909 0.0838 0.1704 0.1670 0.1831 0.2358 0.3514 0.4586 0.7008 0.8906 0.8268 0.2787 0.3954 0.1665 1.4616 0.5091 0.5868 1.0424 1.1312 1.2219 1.3864 2.0632 2.0041 3.0245 0.5459 1.6747 1.7519 1.5570 3.8577 0.5995 0.5049 2.2403 1.1980 0.9178 0.6843 0.7470 0.8110 3.2287 0.7566 0.8100 3.5434 1.3321 1.1125 1.0786 6.9336 1.0078 0.8485 0.9259 8.2825 3.6075 1.6268 1.9332 1.6338 6.5866 1.8455 9.6439 9.0470 3.6939 9.3156 3.3082 2.5985 3.1093 13.4061 8.9847 10.5066 9.5408 6.2244 6.2773 6.3565 6.4181 6.4208 6.5249 6.5307 6.5572 7.9930 0.4143 0.3299 0.5026 0.0481 3.4214 0.0054 1.5315 2.5297 11.5938 0.9180 0.1695 4.1587 3.9990 0.7212 7.4303 2.9239 15.9275 0.2711 3.0618 92.3628 1.0168 7.4317 11.3579 2.4937 3.0928 4.5273 3.2418 13.9633 8.6841 16.7629 33.5973 9.1938 8.9740 14.4724 13.1376 84.3740 0.5509 61.8349 29.2875 19.9981 7.2846 0.1690 25.9850 0.3877 0.3917 0.5258 39.9036 9.5151 25.7958 12.9110 7.8307 8.6711 1.0405 5.9736 356.4174 179.8454 143.4962 68.5701 60.8510 164.1603 22.8076 30.6922 91.2118 11.5262 4.8737 70.6884 18.5675 130.1872 33.7704 14.5262 116.7856 119.3545 11.7472 3.2107 16.9260 28.4960 10.8011 17.4444 21.7102 2.7216 33.3324 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 -0.10 0.09 0.02 0.03 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