Gaussian 09 GINC-KIMIK2021 CBGUSER 000221606 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.12009999999987 0 1 AuxInfo=1/0/N:12,16,18,15,11,10,14,17,13,8,7,6,9,1,3,4,5,2/E:(16,17)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1/rA:30OOO1O1O1NN2NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s4s5;s1;s6s10;s10;s3s6s8;s2;s7s14;s14;s2s9;s16s17;s10;s11;s11;s12;s12;s12;s1;s15;s16;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2344.inp" -scrdir="/scratch/" chk=000221606.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 000221606 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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 1 1 2 2 3 4 5 6 6 6 7 8 8 8 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 10 25 14 17 13 9 9 7 11 13 15 13 29 30 17 11 12 19 20 21 22 23 24 15 16 26 18 27 18 28 1.4416 0.9759 1.4021 1.4073 1.2154 1.2208 1.2162 1.3388 1.4904 1.4658 1.3113 1.3875 1.0118 1.0097 1.4522 1.5448 1.5237 1.1145 1.11 1.1304 1.0966 1.0989 1.1015 1.449 1.3845 1.1071 1.4281 1.0752 1.3804 1.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 7 7 11 6 13 13 29 4 4 5 1 1 1 11 11 12 6 6 6 10 10 20 10 10 10 22 22 23 3 3 6 2 2 15 7 7 14 14 14 18 2 2 9 16 16 17 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 17 11 13 13 15 29 30 30 5 17 17 11 12 19 12 19 19 10 20 21 20 21 21 22 23 24 23 24 24 6 8 8 15 16 16 14 26 26 18 27 27 9 18 18 17 28 28 111.3312 104.5429 125.1622 117.4059 117.4244 122.9179 117.8359 122.6212 116.9078 125.9233 116.1865 117.8902 102.1171 110.2437 107.3778 113.2961 111.8074 111.4469 112.3086 109.9959 108.464 112.2898 107.8221 105.6465 111.9497 111.5056 111.9343 106.983 106.763 107.4019 118.4697 123.6072 117.8797 112.5292 110.7591 136.7116 117.551 127.3585 115.0884 107.1011 126.7236 126.175 114.7488 111.3254 133.9258 106.2716 126.7759 126.9525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 17 17 14 14 11 13 7 7 7 13 13 13 7 7 11 11 6 6 29 29 30 30 4 4 5 5 1 1 1 12 12 12 19 19 19 1 1 1 11 11 11 19 19 19 2 2 16 16 2 2 15 15 14 14 27 27 2 2 9 9 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 10 10 10 14 14 17 17 7 7 11 11 11 11 11 11 13 13 13 13 15 15 13 13 13 13 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 11 12 19 15 16 9 18 15 15 10 20 21 10 20 21 3 8 3 8 14 26 3 6 3 6 2 18 2 18 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 7 26 7 26 18 27 18 27 17 28 17 28 16 28 16 28 -168.4205 -47.7364 73.8489 -179.9249 -0.038 -179.9296 0.0444 1.7952 -179.2319 -73.3345 52.5097 167.6021 107.6928 -126.4631 -11.3706 -166.9776 15.3318 12.0764 -165.6142 -178.8632 1.6857 10.7707 -171.667 171.7845 -10.6532 -179.8112 0.2224 0.2445 -179.7219 -128.0274 107.3854 -8.5884 113.4336 -11.1536 -127.1274 -13.5127 -138.0999 105.9263 71.2235 -48.5962 -168.9412 -175.0489 65.1314 -55.2137 -47.9132 -167.7329 71.922 -175.7997 3.7185 4.3546 -176.1271 0.0187 -179.8123 179.8662 0.0353 0.0092 -179.9673 179.8413 -0.1352 -0.034 179.9425 179.9333 -0.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7479 LenP2D= 24256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.82D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00315 0.00435 0.00799 0.00914 0.01002 0.01174 0.01191 0.01645 0.01667 0.01852 0.01858 0.01956 0.01999 0.02143 0.02326 0.03212 0.03385 0.04250 0.04525 0.04677 0.05114 0.05344 0.05563 0.05575 0.05844 0.07246 0.09695 0.10288 0.13329 0.14813 0.15188 0.15811 0.15946 0.15999 0.16017 0.16076 0.16093 0.16258 0.17004 0.18190 0.21950 0.22814 0.23396 0.23923 0.24673 0.24961 0.24995 0.25064 0.25072 0.25395 0.26224 0.28073 0.30450 0.31151 0.31378 0.32160 0.32461 0.32754 0.33189 0.33560 0.33773 0.33847 0.34465 0.35559 0.36109 0.36629 0.38248 0.38968 0.39847 0.41332 0.43588 0.44828 0.45730 0.46304 0.46399 0.47992 0.48385 0.52121 0.60382 0.66891 0.70719 0.95825 0.96360 RFO step: Lambda=-5.64607685D-08. 1 2 3 0.00134119 0.00000121 0.00000000 0.00000071 0.00000019 0.00000019 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 A47 A48 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 2.78060 1.87129 2.67170 2.64668 2.37986 2.46114 2.44722 2.57548 2.78999 2.74380 2.50685 2.59285 1.91942 1.92557 2.70023 2.92272 2.90767 2.10056 2.09243 2.08346 2.08970 2.08702 2.09021 2.72150 2.65847 2.07690 2.69801 2.05380 2.63540 2.05367 1.90920 1.84705 2.18610 2.03352 2.06319 2.11412 2.05982 2.08852 2.13485 2.18353 2.02422 2.07544 1.83246 1.95943 1.90898 1.92405 1.93302 1.90530 1.98654 1.91513 1.83743 1.92042 1.89934 1.90180 1.93537 1.92555 1.94172 1.89002 1.87387 1.89556 2.10225 2.19376 1.98701 2.00707 1.90805 2.36806 2.07987 2.17947 2.02375 1.87504 2.18719 2.22096 2.06254 1.93596 2.28468 1.85868 2.23726 2.18724 -3.05191 -0.96137 1.15635 3.13976 0.00003 3.13988 -0.00025 -0.07236 3.09939 -1.25823 0.90227 2.94640 1.85273 -2.26995 -0.22582 -3.02940 0.09360 0.14014 -3.02004 -3.11624 0.01007 -0.01211 -3.13397 3.12644 0.00458 -3.14083 -0.00105 0.00106 3.14084 -0.93561 -3.09325 1.10733 -3.04957 1.07599 -1.00663 1.12309 -1.03454 -3.11715 1.11856 -0.97535 -3.08038 -3.12829 1.06098 -1.04404 -1.00127 -3.09518 1.08298 -3.12713 0.02840 0.01195 -3.11570 0.00020 -3.13914 -3.13898 0.00486 -0.00034 -3.13984 3.13894 -0.00056 0.00037 3.13995 -3.13951 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00005 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00012 -0.00017 0.00009 0.00024 -0.00006 0.00002 0.00002 0.00004 -0.00004 0.00007 -0.00008 -0.00002 -0.00009 0.00001 0.00006 -0.00006 0.00003 0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00255 -0.00243 -0.00246 0.00004 0.00021 -0.00006 -0.00005 0.00015 0.00004 0.00003 0.00017 0.00015 0.00014 0.00028 0.00026 0.00035 0.00043 0.00025 0.00033 0.00002 -0.00005 0.00037 0.00029 -0.00006 -0.00014 0.00001 0.00000 -0.00002 -0.00003 -0.00163 -0.00176 -0.00172 -0.00148 -0.00160 -0.00157 -0.00162 -0.00175 -0.00171 -0.00045 -0.00033 -0.00044 -0.00056 -0.00043 -0.00054 -0.00047 -0.00034 -0.00045 0.00005 0.00011 -0.00019 -0.00013 -0.00030 -0.00020 -0.00007 0.00003 0.00026 0.00010 0.00016 0.00000 -0.00013 0.00002 -0.00012 0.00003 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00016 -0.00011 0.00003 0.00000 0.00001 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00006 0.00007 0.00005 -0.00014 0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00006 0.00000 0.00004 0.00001 -0.00001 -0.00010 -0.00001 0.00001 -0.00011 -0.00002 0.00014 -0.00001 -0.00009 0.00010 0.00007 0.00002 -0.00012 0.00003 0.00001 -0.00009 0.00007 0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00003 0.00002 0.00000 -0.00002 0.00006 -0.00006 0.00000 0.00002 -0.00004 0.00001 0.00186 0.00191 0.00182 -0.00010 0.00018 0.00002 0.00012 -0.00024 0.00050 0.00043 0.00040 0.00034 -0.00032 -0.00034 -0.00041 -0.00093 -0.00118 -0.00025 -0.00050 -0.00055 -0.00003 -0.00032 -0.00006 0.00009 0.00036 0.00009 -0.00004 0.00011 -0.00002 0.00309 0.00309 0.00304 0.00304 0.00305 0.00299 0.00316 0.00317 0.00312 0.00002 0.00000 -0.00015 0.00011 0.00009 -0.00006 0.00004 0.00002 -0.00013 -0.00031 -0.00078 -0.00069 -0.00116 -0.00040 -0.00020 -0.00004 0.00017 0.00046 0.00017 0.00025 -0.00003 -0.00036 -0.00009 -0.00024 0.00003 0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00008 0.00017 -0.00009 0.00003 -0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00005 0.00005 0.00005 0.00005 -0.00012 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00003 0.00001 -0.00006 -0.00017 0.00013 0.00025 -0.00007 -0.00008 0.00001 0.00005 -0.00015 0.00005 0.00005 -0.00003 -0.00018 0.00011 0.00013 -0.00004 -0.00009 0.00008 0.00000 -0.00009 0.00009 0.00002 -0.00003 0.00001 0.00002 -0.00008 0.00006 0.00001 0.00003 -0.00004 0.00006 -0.00005 -0.00001 0.00002 -0.00008 0.00006 -0.00069 -0.00052 -0.00064 -0.00006 0.00039 -0.00004 0.00007 -0.00009 0.00054 0.00046 0.00057 0.00048 -0.00017 -0.00006 -0.00015 -0.00057 -0.00075 0.00000 -0.00017 -0.00053 -0.00008 0.00005 0.00023 0.00004 0.00022 0.00010 -0.00004 0.00009 -0.00005 0.00146 0.00134 0.00132 0.00156 0.00145 0.00142 0.00154 0.00143 0.00140 -0.00043 -0.00033 -0.00058 -0.00045 -0.00035 -0.00060 -0.00043 -0.00033 -0.00058 -0.00026 -0.00067 -0.00088 -0.00129 -0.00070 -0.00040 -0.00011 0.00019 0.00072 0.00028 0.00041 -0.00003 -0.00049 -0.00007 -0.00037 0.00006 2.78065 1.87127 2.67171 2.64669 2.37989 2.46112 2.44719 2.57549 2.79001 2.74375 2.50684 2.59285 1.91940 1.92556 2.70015 2.92289 2.90758 2.10059 2.09242 2.08346 2.08972 2.08698 2.09020 2.72150 2.65844 2.07689 2.69803 2.05379 2.63541 2.05366 1.90925 1.84711 2.18615 2.03357 2.06307 2.11412 2.05982 2.08850 2.13486 2.18349 2.02425 2.07545 1.83241 1.95926 1.90911 1.92430 1.93294 1.90522 1.98655 1.91518 1.83729 1.92047 1.89939 1.90177 1.93519 1.92566 1.94184 1.88998 1.87378 1.89564 2.10224 2.19367 1.98710 2.00709 1.90801 2.36808 2.07989 2.17939 2.02382 1.87505 2.18721 2.22092 2.06260 1.93591 2.28468 1.85870 2.23719 2.18729 -3.05260 -0.96188 1.15571 3.13970 0.00042 3.13984 -0.00018 -0.07245 3.09993 -1.25778 0.90284 2.94689 1.85255 -2.27001 -0.22597 -3.02998 0.09285 0.14014 -3.02021 -3.11677 0.00999 -0.01206 -3.13374 3.12648 0.00480 -3.14074 -0.00109 0.00114 3.14079 -0.93416 -3.09191 1.10864 -3.04800 1.07743 -1.00520 1.12464 -1.03311 -3.11575 1.11813 -0.97569 -3.08096 -3.12874 1.06064 -1.04464 -1.00169 -3.09551 1.08240 -3.12739 0.02773 0.01107 -3.11699 -0.00050 -3.13954 -3.13909 0.00506 0.00038 -3.13957 3.13936 -0.00059 -0.00012 3.13988 -3.13988 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.006871 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.361737e-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 2 3 4 5 6 6 6 7 8 8 8 9 10 10 10 11 11 12 12 12 14 14 15 16 16 17 18 10 25 14 17 13 9 9 7 11 13 15 13 29 30 17 11 12 19 20 21 22 23 24 15 16 26 18 27 18 28 1.4714 0.9902 1.4138 1.4006 1.2594 1.3024 1.295 1.3629 1.4764 1.452 1.3266 1.3721 1.0157 1.019 1.4289 1.5466 1.5387 1.1116 1.1073 1.1025 1.1058 1.1044 1.1061 1.4402 1.4068 1.099 1.4277 1.0868 1.3946 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 14 7 7 11 6 13 13 29 4 4 5 1 1 1 11 11 12 6 6 6 10 10 20 10 10 10 22 22 23 3 3 6 2 2 15 7 7 14 14 14 18 2 2 9 16 16 17 1 2 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 17 11 13 13 15 29 30 30 5 17 17 11 12 19 12 19 19 10 20 21 20 21 21 22 23 24 23 24 24 6 8 8 15 16 16 14 26 26 18 27 27 9 18 18 17 28 28 109.3892 105.8285 125.2543 116.5121 118.2119 121.13 118.0189 119.6632 122.3176 125.1072 115.979 118.9137 104.9924 112.2672 109.3765 110.2398 110.7537 109.1655 113.8205 109.7288 105.2771 110.0322 108.824 108.9652 110.8886 110.3261 111.2521 108.2902 107.365 108.6078 120.4499 125.6933 113.8472 114.9969 109.3229 135.68 119.1679 124.8742 115.9526 107.4317 125.3165 127.2516 118.1749 110.9222 130.9028 106.4947 128.1857 125.3195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 17 17 14 14 11 13 7 7 7 13 13 13 7 7 11 11 6 6 29 29 30 30 4 4 5 5 1 1 1 12 12 12 19 19 19 1 1 1 11 11 11 19 19 19 2 2 16 16 2 2 15 15 14 14 27 27 2 2 9 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 10 10 10 14 14 17 17 7 7 11 11 11 11 11 11 13 13 13 13 15 15 13 13 13 13 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 11 12 19 15 16 9 18 15 15 10 20 21 10 20 21 3 8 3 8 14 26 3 6 3 6 2 18 2 18 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 7 26 7 26 18 27 18 27 17 28 17 28 16 28 16 -174.8614 -55.0823 66.2539 179.8948 0.0015 179.9017 -0.0143 -4.1461 177.5821 -72.0915 51.6962 168.8165 106.1535 -130.0588 -12.9385 -173.5719 5.3631 8.0296 -173.0354 -178.5477 0.577 -0.6938 -179.5634 179.1319 0.2624 -179.9566 -0.0604 0.0605 179.9567 -53.6068 -177.23 63.4451 -174.7273 61.6494 -57.6754 64.3484 -59.2748 -178.5997 64.0887 -55.8837 -176.4926 -179.2377 60.7899 -59.8189 -57.3684 -177.3407 62.0504 -179.1713 1.6273 0.6846 -178.5167 0.0113 -179.8596 -179.8504 0.2787 -0.0196 -179.8996 179.8481 -0.032 0.0212 179.9057 -179.8808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.12009999999987 AuxInfo=1/0/N:12,16,18,15,11,10,14,17,13,8,7,6,9,1,3,4,5,2/E:(16,17)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1/rA:30OOO1O1O1NN2NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s4s5;s1;s6s10;s10;s3s6s8;s2;s7s14;s14;s2s9;s16s17;s10;s11;s11;s12;s12;s12;s1;s15;s16;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.595967 0.000000 3.914477 6.986737 0.000000 10.015689 3.505829 10.331283 0.000000 8.544353 2.618130 9.522924 2.170637 0.000000 3.479318 4.698543 2.307448 8.097790 7.219470 0.000000 4.469712 3.571284 3.480170 6.854705 6.168657 1.338769 0.000000 5.246609 6.164385 2.295486 9.147910 8.772172 2.444553 2.750037 0.000000 8.855259 2.408433 9.363508 1.220830 1.216163 7.090841 5.906789 8.352233 0.000000 1.441607 5.167011 3.787387 8.596949 7.197933 2.521037 3.233121 4.591527 7.447560 0.000000 2.323728 5.105889 2.754809 8.610250 7.381750 1.490361 2.512286 3.774023 7.495591 1.544836 0.000000 2.433103 4.648267 5.180848 7.919223 6.256031 3.571513 3.884560 5.836889 6.720337 1.523701 2.563204 0.000000 4.078803 5.962293 1.215416 9.229396 8.542769 1.465799 2.397371 1.387511 8.302296 3.526835 2.526276 4.826984 0.000000 6.091871 1.402097 5.837251 4.494209 3.990397 3.624762 2.361468 4.823240 3.572829 4.664994 4.359381 4.572532 4.744994 0.000000 4.710411 2.371114 4.620261 5.803744 4.915824 2.328028 1.311267 4.049955 4.768215 3.310249 2.912254 3.411170 3.633301 1.448961 0.000000 7.228633 2.293173 6.400542 4.282281 4.470640 4.409455 3.071691 4.948844 3.689717 5.830067 5.421407 5.895618 5.230678 1.384460 2.633751 0.000000 7.946115 1.407349 8.059018 2.272418 2.289122 5.830045 4.582792 6.940197 1.452160 6.508424 6.412415 6.028870 6.961851 2.222045 3.554239 2.247214 0.000000 8.307888 2.302008 7.799975 2.950290 3.626840 5.733647 4.402109 6.365664 2.606849 6.874896 6.605994 6.687291 6.638395 2.262558 3.706378 1.428148 1.380433 0.000000 2.068867 5.087403 3.860773 8.411666 7.180652 2.563395 3.082576 4.204230 7.321267 1.114544 2.215395 2.192203 3.408058 4.490186 3.276916 5.521180 6.326338 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9.801626 3.299141 3.631447 1.015713 9.226751 5.419465 4.551213 6.724685 2.055146 5.703343 4.952174 5.718161 7.807470 7.129286 5.828468 5.287618 4.488045 7.463532 6.676712 7.283586 5.689757 5.714188 4.978724 7.735807 0.000000 4.481121 5.381719 3.234067 8.203927 8.078186 2.502833 2.188590 1.018968 7.461608 4.753526 3.969267 6.217073 2.074786 3.978730 3.420072 3.947374 6.039277 5.362586 4.844562 4.549064 4.341316 6.913627 6.458732 6.652345 5.290484 4.338790 3.260122 6.008937 1.782300 0.000000 0.7677511 0.1692683 0.1445985 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= 196 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7428 LenP2D= 24043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.76D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 196 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -943.476042232598 -943.507363130250 -0.031320897651 -943.646638214306 -0.139275084057 -940.885752708536 2.760885505771 -941.866989200218 -0.981236491682 -943.839535296699 -1.972546096481 -943.796405245276 0.043130051424 -943.911909797691 -0.115504552416 -943.974920469647 -0.063010671955 -943.979922861466 -0.005002391819 -943.982745267519 -0.002822406053 -943.983232271557 -0.000487004037 -943.983252040382 -0.000019768825 -943.983250877578 0.000001162804 -943.983249345263 0.000001532315 -943.983251378351 -0.000002033089 -943.983251297415 0.000000080936 -943.983251431463 -0.000000134049 -943.983251452297 -0.000000020833 -943.983251453650 -0.000000001354 -943.983251453778 -0.000000000127 -943.983251453795 -0.000000000017 -943.983251454 22 9.408799070088e+02 -4.799429903326e+03 1.619648616965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.31519882e-01 9.93775261e-01 -6.59253444e-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 30 8 8 8 8 8 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 -0.023207674 -0.001832896 0.004953129 0.009945427 0.006004480 -0.001441315 -0.061785523 -0.005627789 0.018178301 0.091088270 0.044655892 -0.014764862 -0.020497131 -0.098986811 0.017903623 -0.020221161 0.004889468 0.002537793 0.003606613 0.013091100 -0.006755775 0.008470869 -0.006988379 0.007275026 -0.061685909 0.052748939 -0.003553126 0.002459979 0.001369226 0.000115790 -0.007915787 0.009578356 0.006582163 0.008773005 -0.005392906 -0.000109877 0.048386342 0.005653290 -0.016817437 -0.020933402 -0.015221605 0.004859617 0.013972483 -0.002766871 0.001205368 0.007146713 0.005904608 -0.001956353 -0.002986118 -0.012506723 0.002302002 0.000987121 0.002614861 -0.000773031 0.006243508 0.003233331 0.005072118 0.003805827 0.001161811 -0.003069157 0.017113723 0.002439554 -0.008345241 0.000140005 -0.003200442 -0.005839175 -0.003373665 0.000286803 0.004389969 -0.000120750 -0.004907978 -0.001986773 -0.000680520 -0.010296117 -0.008261101 -0.000926991 0.010458312 0.000506553 -0.004948146 0.006507398 -0.000401421 0.005318858 0.002070981 -0.000723523 -0.007863433 0.000529982 0.000207107 0.009687466 -0.005469875 -0.001290394 0.098986811 0.020724048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -944.017028374227 -944.017045725930 -0.000017351703 -944.017045587943 0.000000137987 -944.017045821791 -0.000000233848 -944.017045837077 -0.000000015286 -944.017045892592 -0.000000055515 -944.017045899065 -0.000000006473 -944.017045899221 -0.000000000156 -944.017045899232 -0.000000000011 -944.017045899 9 9.399842786282e+02 -4.776190368748e+03 1.608726485253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.871064 -18.794860 -18.792862 -18.774962 -18.749381 -14.212628 -14.094591 -14.078264 -14.030136 -10.045419 -10.025895 -10.010299 -9.979741 -9.974449 -9.957353 -9.956983 -9.947864 -9.911263 -1.106694 -1.061795 -0.997014 -0.952458 -0.946895 -0.943723 -0.846614 -0.811646 -0.781469 -0.763191 -0.730594 -0.685685 -0.658411 -0.608565 -0.586399 -0.575935 -0.534324 -0.531522 -0.520335 -0.506521 -0.495789 -0.477763 -0.476798 -0.468166 -0.457201 -0.439169 -0.438252 -0.422019 -0.406962 -0.404101 -0.400426 -0.390442 -0.377231 -0.364121 -0.362912 -0.361957 -0.349046 -0.344958 -0.297198 -0.292187 -0.276397 -0.272683 -0.259545 -0.253190 -0.241575 -0.239182 -0.234111 -0.229897 -0.211596 -0.141767 -0.097900 -0.023667 -0.005171 0.017050 0.026020 0.029285 0.045043 0.055154 0.070713 0.080267 0.086454 0.098810 0.102033 0.106464 0.108801 0.113733 0.125191 0.128634 0.132653 0.144798 0.152430 0.157854 0.165177 0.182361 0.192435 0.200464 0.202929 0.212711 0.226762 0.235823 0.242217 0.253496 0.256796 0.265845 0.273871 0.276826 0.294464 0.301782 0.306901 0.313711 0.316053 0.326810 0.327424 0.336051 0.344983 0.360617 0.368538 0.375433 0.381592 0.390442 0.396666 0.400622 0.409504 0.421263 0.437417 0.452385 0.470961 0.478379 0.489157 0.494904 0.519423 0.535253 0.548167 0.557611 0.564682 0.569628 0.579511 0.589624 0.613320 0.621666 0.637188 0.656420 0.668545 0.691755 0.717696 0.726463 0.737859 0.749466 0.763741 0.773805 0.792260 0.809875 0.817225 0.826009 0.830521 0.845479 0.862238 0.868053 0.889341 0.898645 0.914944 0.926790 0.958624 0.969725 0.989055 0.995021 1.031876 1.035446 1.064297 1.086866 1.092656 1.103018 1.126213 1.154169 1.180797 1.209206 1.243095 1.264093 1.325996 1.339565 1.358388 1.445664 1.534874 1.565301 1.657977 1.697909 1.716187 1.739292 22.275825 22.347527 22.393179 22.453764 22.520072 22.584803 22.609285 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13237 0.85946 0.94515 0.92527 1.24930 1.15837 1.02619 0.46529 0.41730 0.26526 1.13241 0.85921 0.96193 0.89153 0.98843 1.20107 1.22512 0.18197 0.35058 0.43390 1.13252 0.85919 0.97378 0.85300 1.04354 1.25882 1.07977 0.24552 0.43720 0.38874 1.13278 0.85882 0.99127 0.93558 1.01294 1.20211 1.06398 0.27082 0.38069 0.37483 1.13279 0.85879 0.99323 0.93441 1.36797 0.87641 1.03302 0.45306 0.20027 0.35780 1.15926 0.83101 0.83198 0.71468 0.90583 0.98429 1.15516 0.04040 0.15561 0.36715 1.15979 0.83026 0.89020 0.76903 0.86185 1.14279 0.89104 -0.07585 0.26753 0.27869 1.15906 0.83137 0.82382 0.71758 1.01943 0.98683 1.15435 0.21775 0.23516 0.47656 1.15960 0.83056 0.88974 0.62943 0.98008 0.96418 0.98660 0.12952 0.09568 0.28605 1.17447 0.81418 0.74505 0.53037 0.87730 0.87110 0.78537 0.10616 0.05221 0.06291 1.17427 0.81418 0.73354 0.64936 0.98220 0.76941 0.90318 0.23316 0.02281 0.13281 1.17424 0.81434 0.72548 0.68941 0.92468 0.87582 0.91608 0.22513 0.13886 0.21146 1.17451 0.81447 0.79961 0.09563 0.85652 0.83806 0.79156 0.06789 0.10194 0.13871 1.17449 0.81389 0.77962 0.36692 0.84494 0.83092 0.84362 -0.13825 -0.05047 0.18038 1.17424 0.81422 0.75644 0.51982 0.87085 0.92830 0.84129 -0.01459 0.20769 0.23824 1.17432 0.81421 0.75289 0.51596 0.89738 0.92281 0.81525 0.06981 0.13511 0.22648 1.17432 0.81414 0.77725 0.24443 0.73779 0.88464 0.92172 -0.05958 0.04685 0.18946 1.17438 0.81417 0.75984 0.50665 0.93253 0.90205 0.78457 0.08855 0.12353 0.21720 0.51914 0.27251 0.51079 0.26359 0.50043 0.21409 0.50923 0.27150 0.50666 0.25132 0.50744 0.27376 0.48827 0.16328 0.50989 0.24423 0.50814 0.21896 0.50457 0.20194 0.48776 0.16914 0.47991 0.16594 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 O O O O O 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 -0.443955 -0.226149 -0.272079 -0.223827 -0.207763 -0.145378 -0.015314 -0.621913 0.048552 -0.019111 -0.414926 -0.695497 0.321090 0.353948 -0.336486 -0.324226 0.268977 -0.303456 0.208354 0.225620 0.285474 0.219267 0.242021 0.218796 0.348453 0.245885 0.272903 0.293494 0.343100 0.354147 0.00000 -1.57829698e+00 4.80642322e-01 -5.30985618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0116 1.2217 -1.3496 4.4054 -158.1490 -85.4964 -101.3441 20.0145 2.3002 -1.8652 -43.1525 29.5001 13.6524 20.0145 2.3002 -1.8652 -96.3221 52.5189 13.5403 -58.4925 30.4360 -14.5001 -0.6461 -8.5469 -22.7282 3.3294 -9000.0253 -1403.8128 -261.6097 255.0047 190.4567 -90.4862 6.6696 105.8342 55.7112 -1284.4400 -1152.1968 -283.2586 1.4341 68.3583 8.1279 0 -944.0170459 9.726E-9 2.014E-5 -32.0828092,21.932606,10.1502032,14.8803087,1.7101324,-1.3867647 C01 [X(C9H12N4O5)] -1.578297 0.4806423 -0.5309856 @ -0.000025635 -0.000011949 0.000003839 -0.000011256 0.000018961 -0.000018362 0.000015296 0.000017004 0.000010205 -0.000002600 -0.000014744 -0.000005834 0.000004911 0.000010323 -0.000016265 -0.000001540 -0.000003381 0.000012781 -0.000008902 0.000008859 0.000012391 0.000013373 0.000040246 0.000033152 -0.000011157 0.000010025 0.000009069 -0.000004358 -0.000053832 0.000002144 0.000014028 0.000048421 0.000010034 -0.000005226 0.000070693 0.000015072 -0.000023301 -0.000040188 -0.000037682 -0.000013226 0.000004505 0.000048119 0.000033694 0.000003418 0.000008277 0.000007557 -0.000021553 -0.000053341 0.000036435 -0.000047921 -0.000012805 -0.000011634 0.000021540 0.000034001 0.000008260 0.000000046 0.000012370 -0.000004080 -0.000011847 0.000005185 0.000002417 0.000005298 -0.000001203 0.000004179 -0.000012583 -0.000023769 0.000003243 -0.000003496 -0.000010313 -0.000006077 -0.000024293 -0.000016704 0.000004058 0.000003426 -0.000006632 -0.000010351 -0.000002051 -0.000016809 0.000000726 -0.000003158 -0.000000854 0.000001655 -0.000002372 0.000004827 -0.000003366 -0.000005737 0.000002798 -0.000007124 -0.000003661 -0.000003693 244.12009999999987 AuxInfo=1/0/N:12,16,18,15,11,10,14,17,13,8,7,6,9,1,3,4,5,2/E:(16,17)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1/rA:30OOO1O1O1NN2NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s4s5;s1;s6s10;s10;s3s6s8;s2;s7s14;s14;s2s9;s16s17;s10;s11;s11;s12;s12;s12;s1;s15;s16;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000221606 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H12N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.12009999999987 0 1 AuxInfo=1/0/N:12,16,18,15,11,10,14,17,13,8,7,6,9,1,3,4,5,2/E:(16,17)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1/rA:30OOO1O1O1NN2NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s4s5;s1;s6s10;s10;s3s6s8;s2;s7s14;s14;s2s9;s16s17;s10;s11;s11;s12;s12;s12;s1;s15;s16;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12517.inp" -scrdir="/scratch/" chk=000221606-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221606 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 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| 0.000149 0.000031 0.123369 0.026864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.917601e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.4625422437 204 480 204 67 67 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 30 30 30 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 0 244.12009999999987 AuxInfo=1/0/N:12,16,18,15,11,10,14,17,13,8,7,6,9,1,3,4,5,2/E:(16,17)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1/rA:30OOO1O1O1NN2NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s4s5;s1;s6s10;s10;s3s6s8;s2;s7s14;s14;s2s9;s16s17;s10;s11;s11;s12;s12;s12;s1;s15;s16;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.075629 0.000000 3.449388 7.089549 0.000000 9.468304 3.586810 10.480828 0.000000 8.356303 2.718204 9.723154 2.305041 0.000000 2.816869 4.749079 2.355322 8.198566 7.372998 0.000000 3.620683 3.627175 3.546783 6.939242 6.329233 1.362886 0.000000 4.205170 6.113638 2.341995 9.109736 8.830876 2.366780 2.617857 0.000000 8.360928 2.427589 9.478996 1.302381 1.295014 7.154645 5.964804 8.302732 0.000000 1.471432 5.228248 3.794413 8.732422 7.387974 2.533039 3.257449 4.596923 7.539012 0.000000 2.394711 5.111782 2.801379 8.692517 7.490116 1.476399 2.521921 3.718036 7.526338 1.546637 0.000000 2.499691 6.225830 4.724091 9.674970 8.056846 3.866315 4.679262 5.964898 8.421959 1.538675 2.531041 0.000000 3.280954 6.008691 1.259369 9.313819 8.691106 1.451955 2.394222 1.372077 8.358221 3.523637 2.512905 4.759816 0.000000 5.312248 1.413800 5.926819 4.556215 4.102369 3.653101 2.386636 4.745229 3.594316 4.667561 4.343032 5.902753 4.774034 0.000000 4.077763 2.407000 4.685334 5.891576 5.059790 2.342351 1.326569 3.940640 4.815909 3.343972 2.902966 4.606110 3.632981 1.440154 0.000000 6.241130 2.300906 6.522331 4.271533 4.557513 4.460521 3.098177 4.883501 3.671617 5.824954 5.433348 7.163152 5.287566 1.406800 2.636692 0.000000 7.272221 1.400565 8.170596 2.316961 2.346947 5.881638 4.631580 6.894476 1.428898 6.545160 6.416184 7.594041 7.015698 2.245128 3.580214 2.261404 0.000000 7.393234 2.302490 7.917792 2.914881 3.687260 5.782857 4.433346 6.309039 2.568313 6.880174 6.612816 8.113946 6.693526 2.284924 3.717051 1.427728 1.394593 0.000000 2.118016 4.346436 4.593802 7.763017 6.396787 2.850351 3.092933 4.919944 6.569292 1.111568 2.201378 2.173961 4.057891 3.952810 2.805889 5.159120 5.643369 6.078822 0.000000 3.372896 4.734712 3.621985 8.292118 6.949479 2.123556 2.799986 4.416823 7.088407 2.188923 1.107269 2.789793 3.297580 4.167703 2.794465 5.370974 6.078071 6.427690 2.537563 0.000000 2.644851 6.185279 2.236191 9.760432 8.563234 2.062305 3.348563 3.835811 8.601934 2.169803 1.102521 2.736735 2.476761 5.365797 3.933391 6.379775 7.476100 7.613017 3.100168 1.798636 0.000000 2.809769 6.611914 5.588424 9.908136 8.237104 4.707488 5.395820 6.713173 8.667646 2.191735 3.501781 1.105820 5.589734 6.408734 5.227483 7.657204 7.935091 8.518283 2.506029 3.800055 3.760706 0.000000 2.737627 7.146390 4.415314 10.654527 9.078192 4.135122 5.179271 6.036414 9.407306 2.183526 2.783908 1.104404 4.743098 6.700662 5.328099 7.910299 8.518522 8.954055 3.094958 3.161431 2.529756 1.791393 0.000000 3.457599 5.976909 5.274707 9.373903 7.605540 4.198974 4.888090 6.467039 8.088119 2.196531 2.790756 1.106090 5.252642 5.834741 4.594899 7.178218 7.369402 8.026155 2.541918 2.592488 3.094567 1.782242 1.795194 0.000000 0.990242 6.501019 4.368728 9.769394 8.602476 3.762637 4.428844 5.067113 8.668900 2.028087 3.274984 2.656533 4.233239 5.866373 4.735969 6.796259 7.667047 7.855317 2.426447 4.157129 3.529600 2.555469 2.957003 3.688689 0.000000 3.947155 2.535761 4.969083 6.119062 4.873883 2.672750 2.152894 4.702715 4.918321 2.881318 2.627975 3.886212 4.109004 2.160395 1.099049 3.529242 3.901981 4.381187 2.261335 2.259157 3.707358 4.495406 4.702624 3.699293 4.530318 0.000000 6.279763 3.346227 6.163076 5.172745 5.636168 4.368537 3.057996 4.254806 4.701989 6.067833 5.561083 7.500536 4.909756 2.219913 3.067769 1.086823 3.317866 2.257900 5.546431 5.648804 6.397361 8.042195 8.142066 7.628106 6.890088 4.107509 0.000000 8.349881 3.344168 8.768616 2.814879 4.225939 6.724789 5.363208 6.996074 2.964800 7.914712 7.636281 9.176615 7.525724 3.343595 4.758608 2.266688 2.208698 1.086756 7.117389 7.478309 8.613848 9.563725 10.009288 9.109057 8.796536 5.462538 2.757468 0.000000 4.867180 7.088674 2.587098 9.979805 9.801626 3.299141 3.631447 1.015713 9.226750 5.419465 4.551212 6.724685 2.055146 5.703343 4.952175 5.718161 7.807471 7.129286 5.828468 5.287618 4.488045 7.463531 6.676712 7.283585 5.689756 5.714188 4.978723 7.735808 0.000000 4.481120 5.381719 3.234066 8.203927 8.078186 2.502833 2.188590 1.018967 7.461607 4.753526 3.969266 6.217073 2.074785 3.978730 3.420073 3.947374 6.039278 5.362587 4.844562 4.549064 4.341316 6.913626 6.458731 6.652345 5.290483 4.338790 3.260122 6.008938 1.782300 0.000000 C9H12N4O5 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 0 244.12009999999987 AuxInfo=1/0/N:12,16,18,15,11,10,14,17,13,8,7,6,9,1,3,4,5,2/E:(16,17)/CRV:2.3,3.3,4.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1/rA:30OOO1O1O1NN2NNCCCC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s6;;s4s5;s1;s6s10;s10;s3s6s8;s2;s7s14;s14;s2s9;s16s17;s10;s11;s11;s12;s12;s12;s1;s15;s16;s18;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7677511 0.1692683 0.1445985 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= 8778 NPrTT= 45564 LenC2= 7428 LenP2D= 24043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.76D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -943.500274971328 -943.539113309005 -0.038838337678 -941.130716585170 2.408396723835 -943.552212744962 -2.421496159792 -943.352301044119 0.199911700844 -943.985293486479 -0.632992442361 -943.989702854748 -0.004409368269 -944.012546441077 -0.022843586328 -944.016767876900 -0.004221435823 -944.017024723998 -0.000256847098 -944.017145434686 -0.000120710688 -944.017153878408 -0.000008443722 -944.017060370052 0.000093508357 -944.017045681851 0.000014688200 -944.017061350111 -0.000015668259 -944.017062057811 -0.000000707701 -944.017062347504 -0.000000289693 -944.017062359441 -0.000000011938 -944.017062370514 -0.000000011072 -944.017062370835 -0.000000000322 -944.017062371045 -0.000000000209 -944.017062371077 -0.000000000033 -944.017062371 22 9.399842272639e+02 -4.776190267640e+03 1.608726435761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940979. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.87D-15 1.08D-09 XBig12= 2.38D+03 4.52D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.87D-15 1.08D-09 XBig12= 8.80D+02 7.75D+00. 90 vectors produced by pass 2 Test12= 9.87D-15 1.08D-09 XBig12= 2.38D+00 1.49D-01. 90 vectors produced by pass 3 Test12= 9.87D-15 1.08D-09 XBig12= 2.44D-03 6.51D-03. 74 vectors produced by pass 4 Test12= 9.87D-15 1.08D-09 XBig12= 5.86D-07 9.99D-05. 14 vectors produced by pass 5 Test12= 9.87D-15 1.08D-09 XBig12= 5.06D-11 1.46D-06. 2 vectors produced by pass 6 Test12= 9.87D-15 1.08D-09 XBig12= 1.57D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.616 20.473 156.045 11.987 -15.915 83.216 873.420 87.593 340.826 46.490 -56.671 140.163 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1592.300S Mon Dec 4 19:38:38 2017 -18.87107 -18.79486 -18.79286 -18.77496 -18.74938 -14.21263 -14.09459 -14.07827 -14.03013 -10.04542 -10.02590 -10.01030 -9.97974 -9.97445 -9.95735 -9.95698 -9.94786 -9.91127 -1.10669 -1.06180 -0.99701 -0.95246 -0.94689 -0.94372 -0.84661 -0.81165 -0.78147 -0.76319 -0.73059 -0.68569 -0.65841 -0.60857 -0.58640 -0.57594 -0.53432 -0.53152 -0.52034 -0.50652 -0.49579 -0.47776 -0.47680 -0.46817 -0.45720 -0.43917 -0.43825 -0.42202 -0.40696 -0.40410 -0.40043 -0.39044 -0.37723 -0.36412 -0.36291 -0.36196 -0.34905 -0.34496 -0.29720 -0.29219 -0.27640 -0.27268 -0.25955 -0.25319 -0.24157 -0.23918 -0.23411 -0.22990 -0.21160 -0.14177 -0.09790 -0.02367 -0.00517 0.01705 0.02602 0.02929 0.04504 0.05515 0.07071 0.08027 0.08646 0.09881 0.10203 0.10646 0.10880 0.11373 0.12519 0.12864 0.13266 0.14480 0.15243 0.15785 0.16517 0.18237 0.19243 0.20047 0.20293 0.21271 0.22676 0.23583 0.24222 0.25349 0.25679 0.26584 0.27387 0.27683 0.29446 0.30178 0.30690 0.31371 0.31605 0.32681 0.32743 0.33605 0.34497 0.36061 0.36852 0.37543 0.38159 0.39045 0.39666 0.40063 0.40949 0.42127 0.43742 0.45239 0.47095 0.47838 0.48915 0.49489 0.51942 0.53525 0.54816 0.55761 0.56468 0.56962 0.57951 0.58963 0.61332 0.62166 0.63719 0.65641 0.66855 0.69175 0.71770 0.72646 0.73786 0.74946 0.76374 0.77381 0.79226 0.80987 0.81722 0.82601 0.83051 0.84547 0.86224 0.86806 0.88934 0.89865 0.91495 0.92679 0.95862 0.96973 0.98906 0.99502 1.03187 1.03545 1.06430 1.08687 1.09266 1.10302 1.12621 1.15417 1.18080 1.20921 1.24310 1.26409 1.32599 1.33955 1.35839 1.44565 1.53487 1.56532 1.65798 1.69791 1.71619 1.73930 22.27583 22.34753 22.39318 22.45376 22.52007 22.58480 22.60928 22.63583 22.68961 31.33746 31.39227 31.44023 31.51678 41.45479 41.47617 41.48496 41.53859 41.55127 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 O O O O O 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 -0.443897 -0.226153 -0.272052 -0.223834 -0.207760 -0.145339 -0.015339 -0.621911 0.048551 -0.019196 -0.414944 -0.695518 0.321010 0.353938 -0.336439 -0.324239 0.268966 -0.303440 0.208374 0.225621 0.285488 0.219287 0.242030 0.218801 0.348454 0.245875 0.272918 0.293494 0.343104 0.354150 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N N N N C C C C C C C C C -0.095442 -0.226153 -0.272052 -0.223834 -0.207760 -0.145339 -0.015339 0.075343 0.048551 0.189178 0.096166 -0.015401 0.321010 0.353938 -0.090564 -0.051321 0.268966 -0.009946 0.00000 -1.55744160e+00 -5.36962080e-01 5.38275976e-01 3.48616052e+02 2.04732191e+01 1.56045299e+02 1.19872586e+01 -1.59150452e+01 8.32158036e+01 -5.0299 -2.8675 0.0006 0.0007 0.0009 6.0544 25.5051 29.1055 39.5883 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 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 25.3943 29.1032 39.5704 56.0982 68.9097 82.1595 94.9404 127.3069 151.5164 185.8093 213.1939 227.3822 245.1918 254.2327 267.3322 313.0868 332.4826 357.2067 384.6067 427.1505 444.9489 451.7882 462.1496 520.5332 533.1376 560.7429 577.9290 609.2322 620.3515 654.7856 676.1824 709.7753 728.3760 744.0986 807.0426 810.5764 837.9386 891.6064 896.1118 905.3241 917.0125 922.3290 946.3493 1015.3498 1032.4020 1052.4339 1070.0620 1087.8990 1130.8071 1144.9806 1160.2554 1207.4246 1223.8945 1235.2993 1268.3558 1285.5877 1312.5624 1330.9977 1338.0537 1353.4457 1373.1077 1378.5375 1385.6210 1391.5651 1443.8418 1468.2660 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