Gaussian 09 GINC-KIMIK2029 CBGUSER 000164946 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.1503999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,9,11,10,12,1,5,3,7,2,6,4,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:30O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s19s21;s20s22;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25009.inp" -scrdir="/scratch/" chk=000164946.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000164946 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 R31 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 22 23 24 9 10 11 12 9 10 11 12 15 16 17 18 14 15 17 16 18 19 20 21 22 23 25 24 26 23 27 24 28 29 30 1.2525 1.2525 1.2526 1.2526 1.2525 1.2525 1.2524 1.2525 1.4246 1.4247 1.4247 1.4246 1.4556 1.3949 1.3948 1.3949 1.3948 1.3948 1.3948 1.3949 1.3948 1.3949 1.087 1.3949 1.087 1.395 1.087 1.3949 1.087 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 2 2 6 3 3 7 4 4 8 14 14 15 13 13 16 9 9 13 10 10 14 11 11 13 12 12 14 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 15 15 6 16 16 7 17 17 8 18 18 15 17 17 16 18 18 13 19 19 14 20 20 13 21 21 14 22 22 23 25 25 24 26 26 23 27 27 24 28 28 21 29 29 22 30 30 122.405 118.7957 118.7993 122.4057 118.7944 118.7999 122.408 118.7931 118.7988 122.405 118.7928 118.8022 119.9933 120.0035 120.0033 119.994 120.0086 119.9974 121.7028 118.2967 120.0006 121.6994 118.2933 120.0073 121.7003 118.2988 120.0009 121.6961 118.3045 119.9994 119.9977 122.4185 117.5838 119.9933 122.4188 117.5879 119.9955 122.4102 117.5943 120.0033 122.4098 117.587 120.0021 120.0026 119.9953 119.9994 119.996 120.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 1 1 5 5 2 2 6 6 3 3 7 7 4 4 8 8 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 9 9 13 13 10 10 14 14 11 11 13 13 12 12 14 14 15 15 25 25 16 16 26 26 17 17 27 27 18 18 28 28 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 16 18 16 18 9 19 9 19 11 21 11 21 10 20 10 20 12 22 12 22 23 25 23 25 24 26 24 26 23 27 23 27 24 28 24 28 21 29 21 29 22 30 22 30 19 29 19 29 20 30 20 30 -179.9989 0.005 -0.0198 179.984 179.9994 0.0024 -0.0201 179.9829 179.9942 0.009 -0.0414 179.9734 179.9996 0.0049 -0.0302 179.975 90.0053 -89.9977 -90.0062 89.9908 -0.0021 179.994 -179.9906 0.0055 0.025 -179.9901 -179.9865 -0.0016 -0.0038 179.9931 179.9991 -0.0039 0.0129 -179.9924 -179.99 0.0047 179.9915 -0.0008 -0.0047 -179.9969 -179.9998 -0.007 0.0031 179.996 179.9823 -0.0111 -0.0031 -179.9966 179.9902 -0.0096 -0.0047 179.9955 0.0 -179.9948 179.9926 -0.0021 -0.0031 -179.9981 -179.9963 0.0087 0.0039 179.9987 179.9977 -0.0076 0.0039 179.9989 -179.9963 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 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= 12246 NPrTT= 65502 LenC2= 11006 LenP2D= 36410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.71D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01354 0.01362 0.01365 0.01365 0.01366 0.01366 0.01366 0.01369 0.01882 0.01883 0.01922 0.01922 0.01939 0.01939 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.09501 0.12491 0.16000 0.16000 0.16000 0.16000 0.16000 0.19453 0.22084 0.22155 0.23494 0.23495 0.24851 0.24900 0.24964 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25848 0.32033 0.35112 0.35156 0.35159 0.35162 0.35260 0.35285 0.37537 0.38443 0.41758 0.41768 0.41774 0.42315 0.42324 0.42678 0.45152 0.46470 0.46475 0.46481 0.46486 0.46491 0.46492 0.47983 0.57045 0.66483 0.82295 0.82302 0.82303 0.82303 0.82314 0.82330 0.82421 RFO step: Lambda=-4.20486621D-07. 1 2 0.00111197 0.00000060 0.00000071 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.43271 2.43272 2.43271 2.43273 2.44698 2.44699 2.44698 2.44700 2.80238 2.80241 2.80239 2.80240 2.86187 2.69392 2.69392 2.69394 2.69389 2.66416 2.66417 2.66416 2.66416 2.65691 2.06535 2.65691 2.06535 2.65691 2.06535 2.65691 2.06535 2.06559 2.06559 2.15417 2.06323 2.06578 2.15412 2.06322 2.06584 2.15417 2.06322 2.06579 2.15415 2.06328 2.06576 2.13991 2.13992 2.00335 2.14002 2.13981 2.00335 2.10623 2.02799 2.14897 2.10631 2.02793 2.14895 2.10624 2.02798 2.14897 2.10615 2.02805 2.14898 2.09100 2.06491 2.12728 2.09101 2.06490 2.12727 2.09100 2.06491 2.12728 2.09099 2.06491 2.12729 2.08309 2.10005 2.10005 2.08309 2.10005 2.10005 -3.14063 0.00085 0.00133 -3.14037 3.14021 -0.00127 -0.00142 3.14029 -3.14069 0.00079 0.00117 -3.14053 3.14014 -0.00134 -0.00135 3.14037 1.57119 -1.57040 -1.57064 1.57096 -0.00006 -3.14154 -3.14143 0.00028 0.00016 -3.14131 3.14153 0.00006 -0.00008 3.14139 3.14151 -0.00020 -0.00005 3.14141 3.14154 -0.00018 3.14133 -0.00037 -0.00038 3.14111 -3.14133 0.00037 0.00038 -3.14110 3.14141 -0.00032 -0.00030 3.14116 -3.14134 0.00036 0.00038 -3.14111 0.00012 -3.14141 -3.14136 0.00029 -0.00018 3.14141 3.14130 -0.00029 0.00020 -3.14145 -3.14125 0.00028 -0.00019 3.14141 3.14129 -0.00030 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 0.00019 0.00018 0.00019 0.00019 0.00008 0.00007 0.00007 0.00003 0.00010 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00008 0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00005 0.00005 0.00000 0.00001 0.00001 -0.00002 0.00007 -0.00004 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00004 0.00002 -0.00005 0.00003 0.00001 -0.00005 0.00004 0.00002 -0.00006 0.00003 0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00010 -0.00012 -0.00009 -0.00010 -0.00009 -0.00010 0.00056 0.00052 0.00055 0.00055 0.00009 0.00016 0.00015 0.00009 0.00022 -0.00002 -0.00003 -0.00002 -0.00002 0.00007 0.00002 0.00007 0.00002 0.00007 0.00002 0.00007 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00008 0.00003 -0.00012 -0.00001 0.00000 0.00000 0.00000 -0.00011 0.00011 0.00003 0.00001 -0.00005 -0.00024 0.00030 -0.00006 0.00001 -0.00002 0.00001 -0.00020 0.00013 0.00007 -0.00001 -0.00001 0.00002 0.00022 -0.00019 -0.00003 0.00000 0.00015 -0.00015 -0.00004 0.00017 -0.00013 -0.00001 0.00015 -0.00015 0.00003 0.00013 -0.00016 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00154 0.00145 -0.00103 -0.00113 -0.00036 -0.00036 -0.00023 -0.00023 0.00132 0.00124 -0.00070 -0.00078 0.00011 0.00009 -0.00071 -0.00072 -0.00089 -0.00091 -0.00024 -0.00026 0.00022 0.00032 -0.00039 -0.00028 -0.00037 -0.00028 0.00024 0.00033 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00016 0.00013 0.00006 0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00006 -0.00003 -0.00015 -0.00011 0.00001 0.00003 0.00000 0.00001 0.00014 -0.00002 0.00018 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00010 0.00006 -0.00014 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00010 -0.00010 -0.00010 -0.00012 -0.00010 -0.00010 -0.00010 -0.00011 0.00051 0.00047 0.00051 0.00050 0.00008 0.00014 0.00013 0.00006 0.00020 -0.00002 -0.00003 -0.00002 -0.00002 0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 0.00006 0.00001 0.00003 0.00003 -0.00006 0.00003 0.00003 0.00003 0.00007 -0.00010 -0.00006 0.00004 0.00002 -0.00005 -0.00008 0.00013 0.00002 0.00000 -0.00001 -0.00027 0.00029 -0.00002 0.00001 0.00000 -0.00001 -0.00021 0.00016 0.00005 -0.00001 0.00002 -0.00001 0.00022 -0.00017 -0.00005 0.00000 0.00016 -0.00016 -0.00003 0.00018 -0.00014 0.00000 0.00016 -0.00016 0.00003 0.00014 -0.00017 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00153 0.00143 -0.00105 -0.00115 -0.00032 -0.00032 -0.00025 -0.00025 0.00132 0.00123 -0.00072 -0.00080 0.00016 0.00014 -0.00074 -0.00076 -0.00092 -0.00094 -0.00025 -0.00027 0.00023 0.00033 -0.00040 -0.00030 -0.00038 -0.00029 0.00025 0.00034 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00016 0.00013 0.00006 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00007 -0.00003 -0.00015 -0.00011 0.00001 0.00003 -0.00001 0.00001 0.00015 -0.00002 0.00018 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00010 0.00006 -0.00014 0.00002 0.00002 0.00001 0.00000 -0.00001 2.43261 2.43261 2.43261 2.43261 2.44688 2.44689 2.44688 2.44689 2.80289 2.80288 2.80289 2.80290 2.86195 2.69405 2.69405 2.69401 2.69409 2.66414 2.66414 2.66414 2.66414 2.65696 2.06536 2.65696 2.06536 2.65696 2.06536 2.65696 2.06536 2.06561 2.06561 2.15411 2.06326 2.06581 2.15415 2.06329 2.06574 2.15411 2.06326 2.06581 2.15409 2.06320 2.06589 2.13993 2.13992 2.00334 2.13975 2.14010 2.00333 2.10624 2.02799 2.14896 2.10610 2.02809 2.14900 2.10623 2.02800 2.14896 2.10637 2.02788 2.14893 2.09100 2.06506 2.12712 2.09098 2.06508 2.12713 2.09100 2.06507 2.12712 2.09102 2.06505 2.12711 2.08312 2.10004 2.10003 2.08311 2.10004 2.10003 -3.13910 0.00228 0.00028 -3.14152 3.13989 -0.00160 -0.00166 3.14004 -3.13937 0.00203 0.00045 -3.14133 3.14030 -0.00119 -0.00209 3.13961 1.57027 -1.57134 -1.57089 1.57069 0.00017 -3.14121 3.14136 -0.00002 -0.00021 3.14159 -3.14140 0.00040 -0.00008 3.14139 3.14153 -0.00018 -0.00006 3.14142 3.14151 -0.00019 3.14149 -0.00024 -0.00031 3.14114 -3.14133 0.00038 0.00037 -3.14110 3.14134 -0.00034 -0.00045 3.14105 -3.14133 0.00039 0.00037 -3.14110 0.00027 -3.14143 -3.14118 0.00031 -0.00019 3.14141 3.14128 -0.00030 0.00010 -3.14139 -3.14140 0.00030 -0.00017 3.14142 3.14129 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000041 0.005637 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.431992e-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 R31 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 22 23 24 9 10 11 12 9 10 11 12 15 16 17 18 14 15 17 16 18 19 20 21 22 23 25 24 26 23 27 24 28 29 30 1.2873 1.2873 1.2873 1.2873 1.2949 1.2949 1.2949 1.2949 1.483 1.483 1.483 1.483 1.5144 1.4256 1.4256 1.4256 1.4255 1.4098 1.4098 1.4098 1.4098 1.406 1.0929 1.406 1.0929 1.406 1.0929 1.406 1.0929 1.0931 1.0931 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 1 1 5 2 2 6 3 3 7 4 4 8 14 14 15 13 13 16 9 9 13 10 10 14 11 11 13 12 12 14 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 5 15 15 6 16 16 7 17 17 8 18 18 15 17 17 16 18 18 13 19 19 14 20 20 13 21 21 14 22 22 23 25 25 24 26 26 23 27 27 24 28 28 21 29 29 22 30 30 123.425 118.2142 118.3607 123.4223 118.2138 118.3639 123.4251 118.2139 118.361 123.4235 118.2172 118.3593 122.608 122.6084 114.7836 122.6141 122.6022 114.7838 120.678 116.1952 123.1268 120.6826 116.1918 123.1256 120.6785 116.1948 123.1267 120.6734 116.1988 123.1278 119.8053 118.3104 121.8843 119.806 118.3101 121.8839 119.8054 118.3104 121.8842 119.8047 118.3109 121.8845 119.3521 120.3239 120.324 119.3522 120.3239 120.3239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 1 1 5 5 2 2 6 6 3 3 7 7 4 4 8 8 15 15 17 17 14 14 17 17 14 14 15 15 13 13 18 18 13 13 16 16 9 9 13 13 10 10 14 14 11 11 13 13 12 12 14 14 15 15 25 25 16 16 26 26 17 17 27 27 18 18 28 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 16 18 16 18 9 19 9 19 11 21 11 21 10 20 10 20 12 22 12 22 23 25 23 25 24 26 24 26 23 27 23 27 24 28 24 28 21 29 21 29 22 30 22 30 19 29 19 29 20 30 20 -179.9451 0.0488 0.0762 -179.93 179.9205 -0.073 -0.0812 179.9253 -179.9481 0.0455 0.0672 -179.9392 179.9165 -0.0765 -0.0773 179.9297 90.0228 -89.977 -89.991 90.0091 -0.0034 -179.9969 180.0094 0.0159 0.0094 180.0162 -180.0034 0.0034 -0.0044 179.9886 179.9955 -0.0115 -0.0029 179.9896 179.9972 -0.0103 179.9848 -0.0214 -0.0215 179.9723 -179.9848 0.0214 0.0219 -179.9719 179.9895 -0.0181 -0.0171 179.9753 -179.9856 0.0207 0.0216 -179.9721 0.0069 -179.9898 -179.9867 0.0167 -0.0101 179.9896 179.9835 -0.0168 0.0116 -179.9918 -179.9805 0.0161 -0.0108 179.9895 179.9827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.1503999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,9,11,10,12,1,5,3,7,2,6,4,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:30O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s19s21;s20s22;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.733874 0.000000 7.027910 5.733783 0.000000 5.733802 7.027894 5.734335 0.000000 2.195256 4.395800 6.291521 4.396127 0.000000 4.395705 2.195264 4.396240 6.291551 3.638907 0.000000 6.291475 4.396212 2.195248 4.396090 4.946536 3.639762 0.000000 4.396190 6.291491 4.396117 2.195305 3.639645 4.946570 3.639115 0.000000 1.252516 4.812837 6.014934 4.812747 1.252547 3.498488 5.092054 3.498874 0.000000 4.812808 1.252516 4.812758 6.014940 3.498547 1.252547 3.498923 5.092078 3.791451 0.000000 6.014923 4.812647 1.252570 4.813224 5.092063 3.498870 1.252448 3.498862 4.924721 3.791301 0.000000 4.812675 6.014883 4.813223 1.252570 3.498755 5.092080 3.498812 1.252548 3.791295 4.924704 3.791807 0.000000 3.583525 4.123606 3.583432 4.123819 2.762504 2.483416 2.762371 2.483598 2.462516 2.871589 2.462401 2.871748 0.000000 4.123672 3.583521 4.123767 3.583419 2.483458 2.762549 2.483532 2.762401 2.871654 2.462532 2.871697 2.462369 1.455600 0.000000 2.305915 4.686126 4.722003 4.686270 2.305985 2.902759 4.155543 2.903169 1.424595 3.500371 3.732029 3.500440 1.394948 2.468749 0.000000 4.686174 2.306030 4.686205 4.721871 2.902820 2.306123 2.903097 4.155485 3.500423 1.424744 3.500360 3.731882 2.468685 1.394862 3.323120 0.000000 4.721937 4.686192 2.305982 4.686315 4.155517 2.903160 2.305947 2.902932 3.731964 3.500436 1.424653 3.500522 1.394791 2.468741 2.416024 3.323150 0.000000 4.686211 4.721937 4.686401 2.305965 2.903075 4.155595 2.903002 2.306057 3.500450 3.732001 3.500605 1.424639 2.468836 1.394827 3.323236 2.415909 3.323206 0.000000 2.692269 5.645418 4.922346 5.645591 3.555398 3.597905 4.959085 3.598291 2.420493 4.501720 4.214063 4.501818 2.415999 3.747858 1.394800 4.576063 2.789824 4.576169 0.000000 5.645538 2.692320 5.645506 4.922301 3.598066 3.555486 3.598238 4.959122 4.501849 2.420579 4.501728 4.214000 3.747852 2.416007 4.576106 1.394800 4.576093 2.789774 5.893123 0.000000 4.922260 5.645581 2.692396 5.645635 4.959097 3.598322 3.555456 3.598080 4.213983 4.501873 2.420656 4.501894 2.415954 3.747920 2.789803 4.576177 1.394900 4.576196 2.416139 5.893209 0.000000 5.645533 4.922162 5.645613 2.692442 3.598211 4.959055 3.598078 3.555521 4.501822 4.213918 4.501853 2.420629 3.747883 2.415880 4.576138 2.789589 4.576073 1.394800 5.893165 2.416008 5.893177 0.000000 4.087033 6.068547 4.087194 6.068677 4.720001 3.899461 4.720054 3.899553 3.704426 4.926729 3.704590 4.926804 2.789700 4.245300 2.415946 5.088182 2.416036 5.088248 1.394926 6.451646 1.394962 6.451658 0.000000 6.068600 4.087070 6.068634 4.087142 3.899518 4.720070 3.899553 4.720089 4.926791 3.704490 4.926750 3.704515 4.245300 2.789700 5.088198 2.415880 5.088163 2.415958 6.451637 1.394912 6.451692 1.394862 7.035000 0.000000 2.411986 6.342181 5.974732 6.342257 3.920824 4.363940 6.033494 4.364333 2.674161 5.274932 5.299931 5.274940 3.416788 4.645431 2.180095 5.411732 3.876173 5.411802 1.087045 6.685882 3.384338 6.685905 2.128793 7.239368 0.000000 6.342161 2.411986 6.342172 5.974650 4.363981 3.920823 4.364302 6.033467 5.274931 2.674161 5.274837 5.299817 4.645335 3.416720 5.411652 2.180053 5.411685 3.876071 6.685760 1.086992 6.685891 3.384191 7.239287 2.128783 7.439789 0.000000 5.974640 6.342233 2.411980 6.342304 6.033446 4.364367 3.920738 4.364034 5.299817 5.274973 2.674178 5.275018 3.416635 4.645394 3.876117 5.411735 2.180068 5.411748 3.384371 6.685842 1.087005 6.685809 2.128908 7.239305 4.251507 7.439808 0.000000 6.342256 5.974567 6.342305 2.412056 4.364302 6.033450 4.364039 3.920855 5.274986 5.299789 5.275004 2.674194 4.645422 3.416611 5.411768 3.875941 5.411668 2.180005 6.685885 3.384243 6.685856 1.087045 7.239343 2.128772 7.439897 4.251359 7.439756 0.000000 4.734789 6.982546 4.734881 6.982607 5.673782 4.789076 5.673793 4.789095 4.573318 5.892626 4.573433 5.892643 3.875900 5.331500 3.400291 6.148755 3.400343 6.148788 2.154284 7.521395 2.154238 7.521389 1.086200 8.121200 2.441527 8.283764 2.441598 8.283789 0.000000 6.982513 4.734680 6.982475 4.734845 4.789051 5.673711 4.789017 5.673789 5.892599 4.573238 5.892495 4.573335 5.331400 3.875800 6.148667 3.400104 6.148605 3.400209 7.521286 2.154118 7.521322 2.154164 8.121100 1.086100 8.283747 2.441398 8.283650 2.441500 9.207300 0.000000 0.3009458 0.2664847 0.2664835 -18.82205 -18.82205 -18.82204 -14.24507 -14.24507 -14.24506 -14.24506 -10.00543 -10.00531 -10.00494 -10.00494 -10.00479 -10.00473 -9.96823 -9.96822 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4.899981 4.780545 4.900013 2.379440 3.031770 4.244001 3.033607 2.387511 3.674531 3.785590 3.675061 1.482966 2.579174 1.425547 3.491440 2.401715 3.491677 0.000000 2.717046 5.903275 4.975640 5.901341 3.630713 3.780252 5.061910 3.779813 2.456120 4.717048 4.276990 4.715976 2.493282 3.886743 1.409814 4.776419 2.795908 4.775996 0.000000 5.902565 2.716981 5.902316 4.975752 3.780972 3.630722 3.779248 5.061837 4.716921 2.456088 4.716303 4.276986 3.886796 2.493280 4.776451 1.409815 4.776171 2.795893 6.116352 0.000000 4.975646 5.902504 2.717035 5.902169 5.061899 3.781222 3.630712 3.778938 4.276985 4.716954 2.456118 4.716096 2.493282 3.886747 2.795906 4.776354 1.409815 4.776071 2.427233 6.116210 0.000000 5.902074 4.975623 5.902374 2.717198 3.779106 5.062023 3.780899 3.630750 4.716108 4.277013 4.716765 2.456176 3.886691 2.493281 4.775965 2.795923 4.776252 1.409813 6.115933 2.427234 6.116080 0.000000 4.122919 6.349241 4.122907 6.348003 4.818610 4.107866 4.818614 4.106425 3.760519 5.164135 3.760520 5.163108 2.887839 4.402275 2.436151 5.308301 2.436152 5.307927 1.405975 6.691379 1.405975 6.691083 0.000000 6.348624 4.122853 6.348644 4.123071 4.107134 4.818665 4.107161 4.818607 5.163620 3.760507 5.163634 3.760556 4.402271 2.887836 5.308112 2.436160 5.308113 2.436141 6.691229 1.405976 6.691230 1.405975 7.290110 0.000000 2.316235 6.558472 6.048279 6.556267 3.899125 4.513950 6.128244 4.514320 2.608907 5.445956 5.369720 5.445056 3.460859 4.734062 2.154895 5.558926 3.888106 5.558570 1.092938 6.850875 3.432140 6.850444 2.189659 7.417572 0.000000 6.557942 2.316120 6.557227 6.048399 4.515718 3.899069 4.512796 6.128162 5.446276 2.608839 5.445051 5.369717 4.734146 3.460861 5.559189 2.154893 5.558638 3.888091 6.851050 1.092939 6.850725 3.432139 7.417819 2.189655 7.548631 0.000000 6.048286 6.557515 2.316217 6.557316 6.128231 4.515710 3.899116 4.512702 5.369715 5.446058 2.608901 5.444996 3.460859 4.734068 3.888103 5.558941 2.154895 5.558571 3.432140 6.850742 1.092938 6.850586 2.189659 7.417573 4.360963 7.548255 0.000000 6.556842 6.048256 6.557611 2.316442 4.512596 6.128363 4.515585 3.899215 5.444751 5.369743 5.446016 2.608997 4.733983 3.460855 5.558313 3.888119 5.558872 2.154898 6.850273 3.432142 6.850604 1.092937 7.417331 2.189660 7.547761 4.360961 7.548148 0.000000 4.761013 7.278244 4.760998 7.276864 5.773603 5.008708 5.773605 5.007233 4.628972 6.140886 4.628971 6.139788 3.980901 5.495336 3.429775 6.377833 3.429777 6.377431 2.173336 7.768858 2.173337 7.768528 1.093062 8.383172 2.535192 8.468718 2.535192 8.468163 0.000000 7.277562 4.760917 7.277579 4.761197 5.007965 5.773633 5.007986 5.773622 6.140338 4.628942 6.140348 4.629026 5.495333 3.980897 6.377631 3.429782 6.377630 3.429767 7.768692 2.173336 7.768691 2.173335 8.383172 1.093061 8.468438 2.535185 8.468437 2.535194 9.476233 0.000000 0.2877776 0.2470487 0.2469782 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= 247 247 247 247 247 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 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= 12246 NPrTT= 65502 LenC2= 10914 LenP2D= 35795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.94D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 247 247 247 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1278.94394079672 -1279.17893421302 -0.234993416301 -1278.64114895786 0.537785255161 -1277.63903538781 1.002113570042 -1279.73077168881 -2.091736300998 -1279.74453308774 -0.013761398930 -1279.77502345772 -0.030490369981 -1279.77680866658 -0.001785208854 -1279.77694699165 -0.000138325073 -1279.77696525791 -0.000018266256 -1279.77698037073 -0.000015112820 -1279.77678148657 0.000198884155 -1279.77677933816 0.000002148408 -1279.77678197690 -0.000002638738 -1279.77678203240 -0.000000055505 -1279.77678207407 -0.000000041667 -1279.77678208098 -0.000000006910 -1279.77678208217 -0.000000001192 -1279.77678208231 -0.000000000132 -1279.77678208225 0.000000000056 -1279.77678208223 0.000000000018 -1279.77678208 21 1.276592524926e+03 -7.461883362725e+03 2.673159051331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23287100e-04 -1.71484112e-04 2.40548676e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.030232241 0.037702839 0.006251031 0.030226619 -0.006286024 0.037682233 -0.030203619 -0.037656251 -0.006229386 0.030199020 0.006289329 -0.037639002 0.057567215 -0.000256314 -0.000053202 -0.057550351 0.000049411 -0.000263238 0.057669456 0.000245387 0.000059975 -0.057544680 -0.000038926 0.000262161 -0.013052002 -0.003856386 -0.000653818 0.013087712 0.000736960 -0.003895590 -0.013201296 0.003844912 0.000614412 0.013104835 -0.000749754 0.003795922 0.003607242 0.000110980 -0.000006594 -0.003608363 -0.000012957 0.000050878 -0.028157651 -0.013758410 -0.002312916 0.028133492 0.002241198 -0.013623591 -0.028255667 0.013655696 0.002311405 0.028132821 -0.002256241 0.013693180 -0.014977239 0.006802171 0.001110357 0.014937605 -0.001104518 0.006783436 -0.014894395 -0.006757498 -0.001099345 0.014966977 0.001136642 -0.006880075 -0.002611252 -0.000053376 -0.000017966 0.002586033 -0.000017169 0.000034487 0.004179718 0.007237947 0.001216239 -0.004159074 -0.001220468 0.007266957 0.004151180 -0.007252341 -0.001216049 -0.004170705 0.001214570 -0.007236329 -0.004645809 0.000005546 0.000002877 0.004714419 0.000003043 -0.000008450 0.057669456 0.017917553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1279.81390315325 -1279.81426444230 -0.000361289046 -1279.81419085176 0.000073590538 -1279.81426789837 -0.000077046609 -1279.81427673975 -0.000008841381 -1279.81412083082 0.000155908932 -1279.81411960105 0.000001229763 -1279.81412129630 -0.000001695252 -1279.81412114329 0.000000153013 -1279.81412145540 -0.000000312106 -1279.81412150056 -0.000000045159 -1279.81412150103 -0.000000000469 -1279.81412150171 -0.000000000680 -1279.81412150181 -0.000000000103 -1279.81412150178 0.000000000026 -1279.81412150 15 1.274528743740e+03 -7.330945393159e+03 2.609293529790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V V V V V V V -18.829927 -18.829923 -18.829922 -18.829916 -18.829040 -18.829034 -18.829033 -18.829026 -14.240668 -14.240666 -14.240662 -14.240657 -10.016934 -10.016817 -10.013746 -10.013744 -10.013734 -10.013709 -9.972627 -9.972616 -9.972612 -9.972612 -9.966109 -9.966106 -1.140968 -1.140032 -1.140026 -1.139515 -0.985344 -0.984064 -0.984056 -0.983514 -0.875969 -0.856709 -0.795984 -0.795984 -0.779372 -0.754309 -0.714868 -0.678568 -0.672868 -0.672866 -0.615347 -0.585849 -0.565309 -0.565295 -0.540909 -0.522120 -0.504550 -0.504548 -0.500586 -0.500576 -0.500221 -0.498311 -0.491197 -0.490830 -0.490829 -0.477560 -0.468789 -0.466347 -0.454689 -0.454687 -0.452149 -0.396470 -0.392299 -0.392297 -0.383073 -0.383066 -0.377868 -0.311543 -0.311534 -0.307063 -0.300366 -0.296253 -0.296250 -0.291222 -0.290835 -0.288879 -0.286729 -0.276211 -0.276208 -0.270389 -0.269294 -0.252697 -0.252695 -0.172345 -0.166686 -0.164814 -0.164807 -0.092010 -0.091999 -0.079264 -0.061803 -0.002062 0.022652 0.039142 0.039144 0.055128 0.055141 0.078727 0.083861 0.090545 0.103501 0.103503 0.108128 0.120523 0.122758 0.122765 0.123846 0.138025 0.163855 0.163865 0.164949 0.169278 0.179882 0.200975 0.202277 0.202281 0.223027 0.223442 0.223612 0.223615 0.247671 0.247672 0.268879 0.268900 0.269068 0.272777 0.292595 0.315085 0.317378 0.317395 0.319906 0.319914 0.320234 0.323177 0.328641 0.336704 0.348427 0.348437 0.362700 0.369762 0.373591 0.410620 0.410648 0.411601 0.416587 0.416598 0.424677 0.452495 0.452521 0.482013 0.484875 0.488246 0.488264 0.517886 0.523663 0.529875 0.535139 0.535154 0.539254 0.555644 0.566574 0.570607 0.570617 0.577631 0.580349 0.602136 0.603735 0.603763 0.623567 0.623583 0.661951 0.666095 0.666107 0.675595 0.688112 0.688245 0.691380 0.691605 0.707840 0.707892 0.739994 0.754611 0.761951 0.761999 0.766784 0.791878 0.819315 0.840433 0.840469 0.849591 0.867914 0.892753 0.908499 0.908526 0.922811 0.950657 0.953193 0.953239 0.970218 0.985925 1.005697 1.005782 1.008346 1.032962 1.109089 1.109191 1.150836 1.156546 1.210570 1.247210 1.247242 1.261294 1.306749 1.386752 1.391260 1.391304 1.404330 1.459660 1.539322 1.573218 1.573231 1.653171 1.690687 1.765443 1.765476 1.816360 22.208144 22.403002 22.514424 22.538640 22.538651 22.565607 22.595475 22.595485 22.659568 22.662571 22.719287 22.731786 31.292056 31.331156 31.337686 31.337689 41.418681 41.438202 41.438206 41.449063 41.508496 41.545298 41.545324 41.561424 29.116104 29.116157 29.116208 29.116226 29.116418 29.116367 29.116484 29.116435 22.046334 22.046221 22.046563 22.046889 15.954321 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-0.176722 -0.176721 0.297007 0.297011 0.297007 0.297002 0.254328 0.254329 0.00000 4.31047781e-05 2.98886786e-05 -5.67912926e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0001 -0.0014 0.0014 -99.0340 -156.8453 -156.8391 -0.0011 0.0005 0.0103 38.5388 -19.2725 -19.2663 -0.0011 0.0005 0.0103 0.0028 0.0040 -0.0400 2.5407 0.0037 -0.0218 -2.5393 0.0038 -0.0012 0.9229 -2394.9492 -2424.0237 -2423.5375 0.0122 -0.1474 0.0285 -77.9301 -0.2460 78.7037 -884.4817 -884.4111 -672.9570 0.1073 -0.0697 0.0172 0 -1279.8141215 6.33E-9 6.444E-5 28.6526485,-14.3286276,-14.3240209,-0.0007887,0.0003778,0.0076491 C01 [X(C12H6N4O8)] 0.0000431 0.0000299 -0.0005679 @ 0.000046845 -0.000043719 0.000009374 -0.000042665 0.000005693 -0.000044461 0.000047045 0.000042309 -0.000006501 -0.000044461 -0.000014073 0.000057982 -0.000071891 0.000011900 0.000015028 0.000074282 0.000005876 -0.000009188 -0.000069918 -0.000011687 -0.000010182 0.000080778 -0.000006548 -0.000025455 0.000111596 0.000202083 -0.000013509 -0.000128083 -0.000027047 0.000200584 0.000110126 -0.000199591 0.000006840 -0.000105197 0.000044413 -0.000203775 -0.000030144 -0.000000490 -0.000000717 0.000027664 -0.000003517 0.000019070 -0.000113703 -0.000106459 0.000010684 0.000107804 0.000023650 -0.000102962 -0.000112654 0.000101313 0.000023232 0.000113784 -0.000026110 0.000086770 0.000050734 0.000034721 0.000006011 -0.000048620 -0.000000434 0.000031985 0.000049533 -0.000034749 -0.000001679 -0.000053370 0.000000885 -0.000041612 -0.000027223 0.000000449 -0.000004379 0.000027554 0.000000782 -0.000001926 -0.000028253 -0.000015269 -0.000004004 0.000027900 0.000004143 -0.000015861 -0.000028323 0.000015280 0.000004455 0.000028725 -0.000003632 0.000013317 -0.000009320 -0.000000210 0.000000926 0.000009454 0.000000036 -0.000000046 328.1503999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,9,11,10,12,1,5,3,7,2,6,4,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:30O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s19s21;s20s22;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000164946 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H6N4O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.1503999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,9,11,10,12,1,5,3,7,2,6,4,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:30O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s19s21;s20s22;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5936.inp" -scrdir="/scratch/" chk=000164946-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 000164946 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000135 0.000058 0.011764 0.002479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.215247e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2167.3089651280 252 600 252 85 85 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 0 328.1503999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,9,11,10,12,1,5,3,7,2,6,4,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:30O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s19s21;s20s22;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.988043 0.000000 7.158239 5.986298 0.000000 5.985372 7.158308 5.987306 0.000000 2.273858 4.555842 6.469926 4.550207 0.000000 4.552086 2.273835 4.554921 6.470095 3.728062 0.000000 6.469941 4.550651 2.273855 4.555589 5.125511 3.727443 0.000000 4.553915 6.469857 4.551321 2.273856 3.726849 5.125546 3.727699 0.000000 1.287334 5.024252 6.149300 5.020943 1.294887 3.622567 5.250338 3.623078 0.000000 5.022894 1.287338 5.023055 6.149383 3.624537 1.294891 3.621553 5.250263 3.963896 0.000000 6.149306 5.021690 1.287333 5.023664 5.250328 3.623998 1.294885 3.621867 5.051062 3.963062 0.000000 5.022319 6.149299 5.022252 1.287343 3.621148 5.250453 3.624244 1.294896 3.962417 5.051075 3.963337 0.000000 3.676666 4.285058 3.676670 4.284573 2.826720 2.583271 2.826738 2.582487 2.527568 2.998552 2.527578 2.998054 0.000000 4.284799 3.676727 4.284821 3.676657 2.582845 2.826905 2.582884 2.826602 2.998294 2.527649 2.998317 2.527509 1.514435 0.000000 2.379386 4.901143 4.780534 4.899080 2.387514 3.032892 4.243855 3.032588 1.482956 3.675484 3.785551 3.674316 1.425560 2.579257 0.000000 4.900247 2.379397 4.900276 4.780594 3.033707 2.387570 3.031960 4.243742 3.675266 1.482971 3.674790 3.785523 2.579343 1.425573 3.491953 0.000000 4.780536 4.899936 2.379384 4.900355 4.243839 3.033754 2.387518 3.031843 3.785544 3.675095 1.482959 3.674740 1.425561 2.579263 2.401714 3.491731 0.000000 4.899981 4.780545 4.900012 2.379440 3.031770 4.244001 3.033607 2.387511 3.674530 3.785589 3.675061 1.482966 2.579173 1.425547 3.491439 2.401714 3.491677 0.000000 2.717046 5.903275 4.975640 5.901341 3.630713 3.780252 5.061911 3.779812 2.456120 4.717047 4.276990 4.715976 2.493283 3.886743 1.409814 4.776419 2.795908 4.775995 0.000000 5.902564 2.716981 5.902316 4.975752 3.780971 3.630723 3.779249 5.061837 4.716920 2.456088 4.716303 4.276986 3.886795 2.493280 4.776450 1.409815 4.776171 2.795892 6.116351 0.000000 4.975646 5.902504 2.717035 5.902169 5.061899 3.781221 3.630713 3.778937 4.276985 4.716954 2.456118 4.716096 2.493282 3.886747 2.795906 4.776355 1.409815 4.776070 2.427233 6.116210 0.000000 5.902074 4.975623 5.902374 2.717198 3.779106 5.062024 3.780900 3.630750 4.716108 4.277013 4.716765 2.456176 3.886690 2.493281 4.775965 2.795923 4.776252 1.409813 6.115933 2.427234 6.116081 0.000000 4.122919 6.349241 4.122907 6.348003 4.818611 4.107866 4.818615 4.106425 3.760520 5.164135 3.760520 5.163109 2.887840 4.402275 2.436151 5.308301 2.436152 5.307927 1.405976 6.691379 1.405975 6.691084 0.000000 6.348624 4.122853 6.348644 4.123071 4.107134 4.818666 4.107161 4.818607 5.163620 3.760507 5.163635 3.760556 4.402271 2.887836 5.308112 2.436160 5.308113 2.436141 6.691229 1.405976 6.691230 1.405975 7.290111 0.000000 2.316235 6.558473 6.048279 6.556267 3.899125 4.513951 6.128245 4.514320 2.608908 5.445956 5.369721 5.445057 3.460860 4.734063 2.154895 5.558926 3.888106 5.558570 1.092939 6.850875 3.432140 6.850444 2.189660 7.417573 0.000000 6.557941 2.316119 6.557226 6.048399 4.515718 3.899069 4.512796 6.128162 5.446276 2.608840 5.445051 5.369717 4.734145 3.460861 5.559189 2.154893 5.558638 3.888090 6.851050 1.092939 6.850725 3.432139 7.417820 2.189655 7.548632 0.000000 6.048286 6.557516 2.316217 6.557315 6.128231 4.515710 3.899116 4.512702 5.369716 5.446058 2.608900 5.444996 3.460859 4.734068 3.888104 5.558942 2.154894 5.558571 3.432141 6.850742 1.092938 6.850586 2.189659 7.417573 4.360964 7.548255 0.000000 6.556842 6.048255 6.557610 2.316442 4.512595 6.128363 4.515584 3.899215 5.444751 5.369742 5.446016 2.608996 4.733982 3.460855 5.558313 3.888119 5.558872 2.154898 6.850272 3.432141 6.850604 1.092937 7.417331 2.189660 7.547762 4.360961 7.548148 0.000000 4.761013 7.278245 4.760998 7.276864 5.773604 5.008708 5.773605 5.007232 4.628973 6.140885 4.628971 6.139788 3.980901 5.495336 3.429775 6.377833 3.429776 6.377431 2.173337 7.768858 2.173337 7.768528 1.093061 8.383172 2.535192 8.468718 2.535192 8.468163 0.000000 7.277562 4.760917 7.277579 4.761197 5.007965 5.773633 5.007986 5.773622 6.140338 4.628942 6.140348 4.629025 5.495332 3.980897 6.377631 3.429782 6.377630 3.429767 7.768692 2.173336 7.768691 2.173335 8.383172 1.093061 8.468439 2.535185 8.468437 2.535193 9.476233 0.000000 C12H6N4O8 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 0 328.1503999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,13,14,9,11,10,12,1,5,3,7,2,6,4,8/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18,19,20,21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:30O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s1s5;s2s6;s3s7;s4s8;;s13;s9s13;s10s14;s11s13;s12s14;s15;s16;s17;s18;s19s21;s20s22;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2877776 0.2470487 0.2469782 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= 12246 NPrTT= 65502 LenC2= 10914 LenP2D= 35795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.94D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1278.91050723209 -1279.13186635964 -0.221359127553 -1278.32334588664 0.808520473000 -1277.09246582105 1.230880065596 -1279.74933736220 -2.656871541150 -1279.75074448020 -0.001407118000 -1279.80975985719 -0.059015376989 -1279.81383298536 -0.004073128177 -1279.81459103204 -0.000758046679 -1279.81458781868 0.000003213364 -1279.81461727859 -0.000029459906 -1279.81426392921 0.000353349380 -1279.81426274982 0.000001179382 -1279.81426366994 -0.000000920114 -1279.81426448070 -0.000000810760 -1279.81426465013 -0.000000169432 -1279.81426465349 -0.000000003357 -1279.81426465540 -0.000000001917 -1279.81426465639 -0.000000000983 -1279.81426465643 -0.000000000039 -1279.81426465638 0.000000000049 -1279.81426466 21 1.274528204880e+03 -7.330944799300e+03 2.609293364636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428947. IVT= 212554 IEndB= 212554 NGot= 939524096 MDV= 431192162 LenX= 431192162 LenY= 431128217 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= 31878 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225643. 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= 31878 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= 1.53D-14 1.08D-09 XBig12= 1.03D+03 1.70D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.53D-14 1.08D-09 XBig12= 2.10D+03 7.48D+00. 90 vectors produced by pass 2 Test12= 1.53D-14 1.08D-09 XBig12= 1.01D+01 4.52D-01. 90 vectors produced by pass 3 Test12= 1.53D-14 1.08D-09 XBig12= 1.81D-02 1.37D-02. 90 vectors produced by pass 4 Test12= 1.53D-14 1.08D-09 XBig12= 9.80D-06 3.86D-04. 36 vectors produced by pass 5 Test12= 1.53D-14 1.08D-09 XBig12= 1.71D-09 4.50D-06. 4 vectors produced by pass 6 Test12= 1.53D-14 1.08D-09 XBig12= 3.05D-13 6.04D-08. 1 vectors produced by pass 7 Test12= 1.53D-14 1.08D-09 XBig12= 7.50D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.575 0.018 180.435 0.019 0.000 180.359 726.481 0.076 422.846 0.084 0.000 422.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3320S 2017-09-11T20:03:41.000+02:00 -18.82992 -18.82992 -18.82992 -18.82991 -18.82904 -18.82903 -18.82903 -18.82903 -14.24067 -14.24066 -14.24066 -14.24065 -10.01696 -10.01684 -10.01375 -10.01375 -10.01374 -10.01371 -9.97263 -9.97262 -9.97262 -9.97262 -9.96612 -9.96612 -1.14097 -1.14003 -1.14002 -1.13951 -0.98534 -0.98406 -0.98405 -0.98351 -0.87598 -0.85672 -0.79598 -0.79598 -0.77938 -0.75431 -0.71487 -0.67857 -0.67287 -0.67287 -0.61535 -0.58585 -0.56531 -0.56529 -0.54092 -0.52212 -0.50455 -0.50454 -0.50059 -0.50058 -0.50022 -0.49831 -0.49120 -0.49083 -0.49083 -0.47757 -0.46879 -0.46635 -0.45469 -0.45469 -0.45215 -0.39647 -0.39230 -0.39230 -0.38308 -0.38307 -0.37787 -0.31155 -0.31154 -0.30705 -0.30037 -0.29625 -0.29625 -0.29121 -0.29084 -0.28888 -0.28673 -0.27621 -0.27621 -0.27039 -0.26930 -0.25270 -0.25269 -0.17234 -0.16669 -0.16481 -0.16481 -0.09200 -0.09199 -0.07927 -0.06180 -0.00208 0.02263 0.03914 0.03914 0.05513 0.05515 0.07872 0.08385 0.09053 0.10349 0.10350 0.10813 0.12052 0.12278 0.12279 0.12384 0.13804 0.16385 0.16386 0.16496 0.16928 0.17987 0.20100 0.20226 0.20227 0.22303 0.22342 0.22363 0.22363 0.24765 0.24765 0.26886 0.26888 0.26908 0.27274 0.29265 0.31509 0.31739 0.31740 0.31993 0.31994 0.32021 0.32307 0.32862 0.33656 0.34845 0.34846 0.36272 0.36974 0.37357 0.41061 0.41063 0.41154 0.41657 0.41658 0.42470 0.45251 0.45254 0.48202 0.48481 0.48823 0.48825 0.51785 0.52366 0.52988 0.53510 0.53511 0.53923 0.55562 0.56657 0.57056 0.57057 0.57756 0.58034 0.60204 0.60372 0.60375 0.62357 0.62358 0.66188 0.66608 0.66609 0.67558 0.68811 0.68824 0.69141 0.69161 0.70785 0.70790 0.73992 0.75462 0.76199 0.76203 0.76679 0.79186 0.81935 0.84043 0.84047 0.84961 0.86781 0.89266 0.90849 0.90852 0.92280 0.95061 0.95319 0.95324 0.97021 0.98591 1.00566 1.00575 1.00832 1.03301 1.10913 1.10923 1.15082 1.15655 1.21065 1.24720 1.24724 1.26128 1.30678 1.38682 1.39126 1.39130 1.40431 1.45965 1.53937 1.57324 1.57325 1.65314 1.69070 1.76544 1.76548 1.81636 22.20813 22.40300 22.51441 22.53864 22.53865 22.56560 22.59547 22.59548 22.65956 22.66256 22.71928 22.73178 31.29206 31.33116 31.33769 31.33770 41.41868 41.43821 41.43821 41.44907 41.50850 41.54530 41.54533 41.56143 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 O O O N N N N C C C C C C C C C C C C H H H H H H -0.183305 -0.183315 -0.183306 -0.183299 -0.199340 -0.199333 -0.199339 -0.199350 0.020207 0.020198 0.020207 0.020206 0.178001 0.177997 0.342733 0.342726 0.342721 0.342750 -0.405090 -0.405089 -0.405090 -0.405099 -0.176771 -0.176769 0.297025 0.297029 0.297026 0.297021 0.254322 0.254323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O O O N N N N C C C C C C C C C C C C -0.183305 -0.183315 -0.183306 -0.183299 -0.199340 -0.199333 -0.199339 -0.199350 0.020207 0.020198 0.020207 0.020206 0.178001 0.177997 0.342733 0.342726 0.342721 0.342750 -0.108065 -0.108060 -0.108065 -0.108077 0.077552 0.077554 0.00000 -4.33516073e-05 -3.60800277e-04 -4.41887891e-04 2.62575320e+02 1.77545518e-02 1.80435241e+02 1.93768713e-02 3.05318764e-04 1.80358918e+02 -6.6415 0.0004 0.0006 0.0008 4.5673 9.1101 9.1145 31.6103 31.6739 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 4.5677 31.3248 31.3887 38.3903 47.4788 48.1170 48.1434 99.8476 99.8749 135.7269 186.7971 191.9261 192.2023 222.8140 264.7436 264.7535 327.1523 327.1712 335.1362 369.0703 404.8303 404.8442 461.2091 461.2666 482.3044 490.5096 490.5237 523.4283 592.7547 592.7836 642.7455 642.7628 643.7697 678.1206 678.1233 708.3882 708.3926 712.6596 714.6967 725.0086 760.7051 783.3439 823.6845 823.6875 863.2159 863.2336 969.2995 970.3717 989.1693 1008.2469 1008.2506 1078.3949 1097.6173 1109.6313 1111.1888 1164.5231 1164.5295 1193.3981 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