Gaussian 09 GINC-KIMIK2073 CBGUSER 000236838 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1172999999999 0 1 AuxInfo=1/0/N:9,10,11,12,16,14,15,13,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:27OO1O1NN2NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;;s4;s4;s1s9;s1s10;s4s5;s6s13;s7s8s14;s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28356.inp" -scrdir="/scratch/" chk=000236838.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236838 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 16 11 12 6 6 9 10 13 13 16 14 15 16 15 26 27 11 17 18 12 19 20 21 22 23 24 14 15 25 1.4408 1.4421 1.2255 1.2341 1.4965 1.4883 1.3629 1.3996 1.351 1.4232 1.3831 1.3622 1.3623 1.0132 1.0239 1.5385 1.1138 1.1168 1.5388 1.1077 1.118 1.1048 1.1055 1.1045 1.1077 1.4493 1.4519 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 10 13 2 2 3 15 15 15 26 4 4 4 11 11 17 4 4 4 12 12 19 1 1 1 9 9 21 1 1 1 10 10 23 4 4 5 6 6 13 7 7 8 5 5 7 1 4 4 4 5 6 6 6 7 8 8 8 9 9 9 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 12 10 13 13 16 3 14 14 16 26 27 27 11 17 18 17 18 18 12 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 5 14 14 13 15 15 8 14 14 7 25 25 112.8356 111.3529 121.3274 126.4325 118.4449 122.1409 119.4349 118.4157 116.9639 119.9642 121.0031 117.858 109.087 107.9735 111.6609 110.8396 110.5631 106.6764 109.5107 112.7462 106.9803 111.343 109.8816 106.2168 110.6471 109.3085 102.4512 112.0094 111.9298 110.0708 109.5341 102.6982 109.8923 112.303 111.9321 110.0866 114.4653 126.6712 118.6517 124.0914 119.8958 115.4646 115.9915 121.1748 122.8329 125.7788 117.2532 116.9281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 13 13 2 2 3 3 16 16 15 15 26 26 27 27 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 5 5 6 6 13 13 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 16 16 14 14 14 14 15 15 16 16 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 21 22 10 23 24 11 17 18 11 17 18 12 19 20 12 19 20 5 14 5 14 4 14 7 25 13 15 13 15 8 14 5 25 7 14 7 14 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 6 15 6 15 7 8 7 8 59.0746 -64.7307 178.5414 -59.4187 -178.9382 63.9375 55.9266 -64.6052 178.4293 -113.9501 125.5181 8.5527 -57.1141 178.3279 61.927 112.1306 -12.4274 -128.8283 -18.5227 166.8791 173.2171 -1.3811 -162.2578 12.8061 2.8408 -179.5362 -11.417 159.6958 169.6164 -19.2707 177.7863 -2.5204 -8.1156 174.2545 5.1925 -174.4952 172.5421 -7.1457 -55.6163 66.6219 -169.1998 63.1411 -174.6206 -50.4423 -178.776 -56.5378 67.6405 57.2834 170.7135 -64.8611 -177.3461 -63.9159 60.5095 -59.9495 53.4806 177.906 -35.9122 152.6186 149.6913 -21.7778 -155.0126 24.6594 16.8409 -163.4872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6501 LenP2D= 22113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.75D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00574 0.00946 0.01368 0.01437 0.01647 0.01677 0.01773 0.01839 0.01994 0.02188 0.02202 0.02295 0.02807 0.03259 0.03442 0.04139 0.04943 0.05075 0.05474 0.05773 0.06259 0.06403 0.08824 0.08866 0.08935 0.09168 0.09913 0.10777 0.11555 0.11721 0.13272 0.15206 0.15995 0.16023 0.16496 0.16893 0.22613 0.23390 0.24236 0.24718 0.24758 0.24906 0.25200 0.25753 0.27429 0.28687 0.31625 0.31778 0.31993 0.32171 0.32293 0.32725 0.32971 0.33082 0.33153 0.33200 0.33231 0.34612 0.36698 0.37541 0.38258 0.38385 0.43659 0.43964 0.45428 0.48152 0.50514 0.52049 0.52576 0.53520 0.61219 0.69813 0.85105 0.90307 RFO step: Lambda=-5.89485119D-06. 1 2 3 0.00246264 0.00000390 0.00000000 0.00000346 0.00000106 0.00000106 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 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 2.78119 2.78703 2.45982 2.48957 2.80999 2.80021 2.59248 2.60920 2.55561 2.71729 2.60746 2.56512 2.57110 1.92670 1.93915 2.91611 2.09334 2.07836 2.91567 2.07175 2.09688 2.09950 2.08273 2.08134 2.09079 2.75111 2.74964 2.06843 1.91838 1.95597 2.11294 2.20643 2.05711 2.11371 2.09100 2.07748 2.02513 2.04736 2.06969 2.16415 1.90095 1.90135 1.89564 1.91540 1.95621 1.89352 1.91922 1.95228 1.86457 1.94039 1.89441 1.89028 1.94621 1.91968 1.84370 1.91496 1.92564 1.91247 1.92040 1.84186 1.93164 1.93257 1.91597 1.92045 2.01890 2.18702 2.07647 2.15063 2.08906 2.03087 2.02421 2.11364 2.14434 2.22428 2.03055 2.02795 1.03726 -1.09130 3.12947 -1.03221 -3.11775 1.08839 0.97279 -1.11601 3.10780 -2.29490 1.89948 -0.15989 -0.99309 3.12514 1.05948 2.28278 0.11783 -1.94783 -0.22801 2.95714 2.76824 -0.32980 -2.92895 0.17202 0.06686 -3.10655 -0.29174 2.67346 2.89750 -0.42049 -3.07807 0.01692 -0.16349 3.00988 0.04343 -3.05067 3.12016 0.02606 -0.99176 1.13952 -3.03490 1.08830 -3.06361 -0.95484 -3.08977 -0.95850 1.15027 1.00824 3.03763 -1.12168 -3.10310 -1.07372 1.05016 -1.02572 1.00367 3.12755 -0.50859 2.80396 2.67787 -0.29277 -2.77900 0.31272 0.19801 -2.99345 -0.00006 -0.00007 -0.00085 -0.00047 -0.00007 0.00026 -0.00027 -0.00040 0.00003 0.00042 -0.00032 -0.00005 -0.00021 0.00006 0.00000 -0.00005 0.00011 0.00016 -0.00004 0.00000 0.00008 -0.00010 0.00007 0.00009 -0.00014 -0.00019 0.00032 0.00002 0.00015 0.00002 -0.00018 0.00017 -0.00013 -0.00034 -0.00012 0.00047 -0.00004 0.00005 -0.00008 0.00002 0.00004 0.00000 0.00004 -0.00004 -0.00007 0.00004 -0.00004 0.00010 0.00001 -0.00003 -0.00005 0.00000 -0.00006 -0.00004 0.00002 0.00005 0.00004 -0.00001 -0.00004 0.00004 -0.00009 0.00000 0.00008 0.00000 -0.00053 0.00038 0.00014 -0.00039 0.00042 -0.00003 -0.00055 -0.00008 0.00063 0.00014 -0.00005 -0.00010 0.00001 0.00002 0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00003 -0.00004 0.00005 0.00004 -0.00002 0.00007 0.00006 0.00000 -0.00007 0.00004 -0.00007 0.00004 0.00005 -0.00004 0.00010 -0.00004 0.00007 0.00005 -0.00017 -0.00019 0.00003 0.00004 -0.00009 0.00005 0.00001 0.00001 -0.00015 -0.00014 0.00004 -0.00002 0.00003 0.00003 -0.00003 0.00002 0.00001 -0.00005 -0.00001 -0.00010 -0.00007 -0.00002 -0.00002 0.00001 0.00006 -0.00006 -0.00004 0.00002 -0.00009 -0.00011 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00005 -0.00009 -0.00001 0.00013 -0.00021 0.00023 -0.00002 -0.00040 -0.00006 -0.00003 -0.00073 -0.00018 0.00010 -0.00007 -0.00004 0.00008 0.00005 -0.00001 0.00003 0.00022 0.00000 0.00003 -0.00007 0.00004 0.00006 -0.00013 0.00013 0.00024 0.00001 0.00000 0.00003 -0.00008 0.00028 0.00003 -0.00040 -0.00010 0.00051 -0.00016 0.00021 -0.00043 0.00021 0.00022 -0.00020 -0.00012 -0.00035 -0.00013 0.00057 0.00023 0.00012 0.00004 0.00006 -0.00043 -0.00004 -0.00033 0.00004 -0.00001 0.00016 0.00017 -0.00003 -0.00026 0.00000 -0.00017 0.00009 0.00026 0.00008 -0.00011 0.00013 -0.00013 -0.00041 0.00046 -0.00001 -0.00035 0.00005 0.00028 0.00009 0.00005 -0.00018 0.00074 0.00073 0.00075 -0.00062 -0.00058 -0.00058 -0.00052 -0.00012 -0.00062 0.00138 0.00179 0.00128 0.00067 0.00034 0.00030 -0.00132 -0.00165 -0.00169 0.00047 0.00306 0.00264 0.00523 0.00229 -0.00012 0.00074 -0.00058 -0.00291 -0.00258 -0.00297 -0.00264 0.00097 0.00059 -0.00098 0.00034 -0.00001 0.00037 -0.00017 0.00022 -0.00012 -0.00018 0.00000 -0.00043 -0.00050 -0.00032 -0.00003 -0.00010 0.00008 -0.00010 -0.00021 0.00012 0.00026 0.00015 0.00048 -0.00003 -0.00014 0.00019 -0.00246 -0.00282 0.00021 -0.00015 -0.00035 -0.00076 -0.00008 -0.00050 -0.00025 -0.00035 -0.00138 -0.00063 -0.00037 0.00088 0.00013 -0.00049 0.00009 0.00169 -0.00033 -0.00019 -0.00018 0.00013 -0.00017 -0.00040 0.00029 0.00037 -0.00041 0.00007 0.00019 -0.00015 0.00013 0.00015 -0.00011 -0.00071 -0.00005 0.00004 0.00068 0.00076 -0.00050 -0.00049 -0.00049 0.00031 -0.00020 -0.00007 -0.00010 0.00005 0.00038 -0.00075 0.00006 0.00033 0.00052 0.00019 -0.00041 -0.00066 0.00024 0.00021 0.00015 -0.00069 0.00023 -0.00012 -0.00008 -0.00051 0.00020 -0.00002 0.00021 0.00021 0.00046 0.00004 -0.00044 0.00004 -0.00011 0.00001 -0.00125 0.00068 0.00056 -0.00025 -0.00013 0.00025 -0.00076 -0.00016 0.00094 0.00034 -0.00022 -0.00015 -0.00003 0.00040 0.00031 0.00081 0.00049 0.00069 -0.00073 -0.00119 -0.00088 -0.00259 -0.00305 -0.00274 0.00172 0.00228 0.00221 0.00369 0.00425 0.00418 -0.00282 -0.00269 -0.00487 -0.00474 -0.00223 -0.00234 0.00165 0.00041 0.00456 0.00371 0.00345 0.00260 -0.00016 0.00032 -0.00057 0.00067 0.00054 0.00008 -0.00478 -0.00524 0.00016 -0.00056 -0.00018 0.00071 -0.00001 0.00038 -0.00027 -0.00099 -0.00060 -0.00212 -0.00177 -0.00181 -0.00216 -0.00181 -0.00185 -0.00257 -0.00222 -0.00226 0.00107 0.00192 0.00124 0.00209 -0.00032 0.00015 -0.00116 -0.00069 -0.00035 -0.00035 -0.00125 -0.00084 -0.00014 0.00086 -0.00027 -0.00055 0.00006 0.00095 -0.00050 -0.00009 -0.00025 0.00009 -0.00009 -0.00034 0.00029 0.00040 -0.00019 0.00008 0.00021 -0.00022 0.00017 0.00021 -0.00024 -0.00058 0.00020 0.00006 0.00068 0.00079 -0.00058 -0.00021 -0.00046 -0.00009 -0.00030 0.00044 -0.00026 0.00026 -0.00006 -0.00055 0.00027 0.00013 0.00040 -0.00015 -0.00054 -0.00009 0.00047 0.00033 0.00019 -0.00063 -0.00020 -0.00016 -0.00041 -0.00048 0.00019 0.00014 0.00038 0.00018 0.00020 0.00004 -0.00061 0.00013 0.00015 0.00009 -0.00136 0.00082 0.00044 -0.00065 0.00033 0.00025 -0.00111 -0.00011 0.00123 0.00043 -0.00017 -0.00033 0.00071 0.00113 0.00106 0.00019 -0.00009 0.00011 -0.00126 -0.00131 -0.00150 -0.00121 -0.00126 -0.00146 0.00239 0.00262 0.00251 0.00237 0.00260 0.00249 -0.00235 0.00037 -0.00223 0.00049 0.00006 -0.00246 0.00240 -0.00017 0.00165 0.00114 0.00049 -0.00003 0.00080 0.00092 -0.00155 0.00101 0.00053 0.00045 -0.00495 -0.00502 0.00004 -0.00074 -0.00018 0.00028 -0.00050 0.00006 -0.00030 -0.00108 -0.00052 -0.00222 -0.00198 -0.00169 -0.00190 -0.00166 -0.00137 -0.00260 -0.00236 -0.00207 -0.00139 -0.00090 0.00145 0.00194 -0.00067 -0.00061 -0.00124 -0.00119 2.78085 2.78668 2.45858 2.48873 2.80985 2.80106 2.59221 2.60865 2.55567 2.71825 2.60695 2.56503 2.57085 1.92679 1.93906 2.91577 2.09363 2.07877 2.91548 2.07182 2.09710 2.09928 2.08291 2.08155 2.09055 2.75054 2.74984 2.06848 1.91906 1.95676 2.11236 2.20622 2.05665 2.11362 2.09070 2.07792 2.02487 2.04761 2.06964 2.16361 1.90122 1.90149 1.89605 1.91525 1.95567 1.89342 1.91969 1.95262 1.86477 1.93976 1.89421 1.89012 1.94580 1.91921 1.84389 1.91510 1.92602 1.91265 1.92060 1.84190 1.93103 1.93270 1.91612 1.92053 2.01754 2.18784 2.07691 2.14998 2.08938 2.03111 2.02310 2.11352 2.14557 2.22471 2.03039 2.02762 1.03797 -1.09016 3.13053 -1.03202 -3.11784 1.08850 0.97153 -1.11732 3.10630 -2.29611 1.89822 -0.16134 -0.99070 3.12777 1.06200 2.28514 0.12043 -1.94534 -0.23036 2.95751 2.76601 -0.32931 -2.92889 0.16956 0.06925 -3.10672 -0.29009 2.67460 2.89798 -0.42052 -3.07727 0.01784 -0.16504 3.01089 0.04395 -3.05022 3.11521 0.02104 -0.99172 1.13878 -3.03508 1.08857 -3.06411 -0.95479 -3.09008 -0.95958 1.14975 1.00602 3.03565 -1.12336 -3.10500 -1.07537 1.04880 -1.02832 1.00131 3.12548 -0.50998 2.80305 2.67932 -0.29082 -2.77967 0.31211 0.19677 -2.99463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000847 0.000171 0.009298 0.002463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.465411e-06 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 1 1 2 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 16 11 12 6 6 9 10 13 13 16 14 15 16 15 26 27 11 17 18 12 19 20 21 22 23 24 14 15 25 1.4717 1.4748 1.3017 1.3174 1.487 1.4818 1.3719 1.3807 1.3524 1.4379 1.3798 1.3574 1.3606 1.0196 1.0262 1.5431 1.1078 1.0998 1.5429 1.0963 1.1096 1.111 1.1021 1.1014 1.1064 1.4558 1.455 1.0946 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0003|-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 11 9 9 10 13 2 2 3 15 15 15 26 4 4 4 11 11 17 4 4 4 12 12 19 1 1 1 9 9 21 1 1 1 10 10 23 4 4 5 6 6 13 7 7 8 5 5 7 1 4 4 4 5 6 6 6 7 8 8 8 9 9 9 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 12 10 13 13 16 3 14 14 16 26 27 27 11 17 18 17 18 18 12 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 5 14 14 13 15 15 8 14 14 7 25 25 109.9152 112.0687 121.0623 126.4189 117.8638 121.1064 119.8052 119.0307 116.0312 117.3049 118.5848 123.9969 108.9164 108.9395 108.6124 109.7445 112.0827 108.4905 109.963 111.8577 106.8322 111.176 108.5417 108.3052 111.5099 109.9898 105.6361 109.7191 110.3309 109.5765 110.0306 105.5307 110.6749 110.7283 109.7772 110.0335 115.6743 125.3072 118.9728 123.2223 119.6942 116.3602 115.9789 121.1024 122.8617 127.4418 116.3422 116.193 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0005|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 12 12 12 11 11 11 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 16 16 13 13 2 2 3 3 16 16 15 15 26 26 27 27 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 5 5 6 6 13 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 11 11 11 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 16 16 14 14 14 14 15 15 16 16 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 9 21 22 10 23 24 11 17 18 11 17 18 12 19 20 12 19 20 5 14 5 14 4 14 7 25 13 15 13 15 8 14 5 25 7 14 7 14 1 21 22 1 21 22 1 21 22 1 23 24 1 23 24 1 23 24 6 15 6 15 7 8 7 59.4304 -62.5266 179.3052 -59.1411 -178.6341 62.3602 55.7368 -63.9427 178.0639 -131.488 108.8324 -9.1609 -56.9001 179.0576 60.704 130.7936 6.7512 -111.6024 -13.0638 169.4317 158.6084 -18.8961 -167.8165 9.8558 3.8306 -177.9923 -16.7155 153.178 166.0144 -24.0921 -176.3606 0.9696 -9.3671 172.4535 2.4881 -174.7904 178.7717 1.4932 -56.8237 65.2895 -173.8872 62.3549 -175.5318 -54.7086 -177.031 -54.9177 65.9055 57.7681 174.0434 -64.2674 -177.7947 -61.5194 60.1698 -58.7693 57.506 179.1952 -29.1402 160.6549 153.4307 -16.7742 -159.2252 17.9174 11.3454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 214.1172999999999 AuxInfo=1/0/N:9,10,11,12,16,14,15,13,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:27OO1O1NN2NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;;s4;s4;s1s9;s1s10;s4s5;s6s13;s7s8s14;s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.094881 0.000000 6.080221 2.152635 0.000000 2.845126 3.006446 4.301287 0.000000 4.835615 4.114103 4.717813 2.323032 0.000000 4.949836 1.225467 1.234077 3.141158 3.730014 0.000000 6.857991 4.669839 4.123882 4.134877 2.415055 3.721302 0.000000 7.422538 4.160902 2.606995 4.875490 4.143771 2.945312 2.328184 0.000000 2.450708 4.238581 5.740225 1.496456 2.751436 4.541978 5.035201 6.189786 0.000000 2.435468 2.719507 4.168208 1.488309 3.751676 3.141644 5.208560 5.366168 2.465022 0.000000 1.440785 4.308251 6.197990 2.472241 3.898271 4.978035 6.139371 7.119747 1.538475 2.869845 0.000000 1.442091 2.864821 4.810700 2.472396 4.636374 3.771788 6.270475 6.426309 2.887704 1.538797 2.401705 0.000000 4.053738 2.849856 3.626276 1.362905 1.399630 2.537408 2.817432 3.716331 2.493533 2.545946 3.489629 3.522752 0.000000 4.974975 2.289469 2.284775 2.513422 2.450440 1.423248 2.469795 2.471563 3.862468 3.112653 4.667009 4.077229 1.449294 0.000000 6.353196 3.577815 2.767427 3.714234 2.787399 2.488649 1.383117 1.362323 4.929044 4.461724 5.901107 5.518365 2.453108 1.451860 0.000000 6.154919 4.791273 4.843865 3.543487 1.350968 4.117102 1.362179 3.562758 4.093576 4.868533 5.232652 5.837012 2.363336 2.752997 2.340323 0.000000 2.756825 5.001988 6.393568 2.123305 3.455736 5.254214 5.641604 6.761000 1.113752 2.730997 2.196929 3.313784 3.225971 4.552200 5.554636 4.722185 0.000000 3.417233 4.822146 6.157286 2.172619 2.283179 4.972973 4.692900 6.224745 1.116768 3.446780 2.195682 3.900167 2.625452 4.066230 4.887984 3.545701 1.789265 0.000000 3.404340 2.244653 3.308003 2.171860 4.092859 2.482073 5.036024 4.726074 3.448383 1.107714 3.897755 2.199016 2.736642 2.753403 4.054267 4.993128 3.735314 4.320399 0.000000 2.699470 3.787225 5.029329 2.106390 4.307253 4.101273 5.815931 6.030776 2.692829 1.118004 3.246169 2.188139 3.271463 3.942098 5.158860 5.425795 2.478764 3.719112 1.780079 0.000000 2.085477 3.995888 5.936963 2.803977 3.833651 4.725925 5.949653 6.923309 2.204897 3.325912 1.104836 2.695798 3.474201 4.507713 5.714417 5.076413 3.126066 2.541533 4.189406 3.977858 0.000000 1.996221 5.402517 7.302748 3.443526 4.668294 6.081727 7.012447 8.147514 2.204429 3.824179 1.105526 3.288253 4.464335 5.717229 6.894743 5.989594 2.507318 2.611834 4.896276 3.983599 1.811406 0.000000 1.999940 3.455132 5.281756 3.445113 5.680607 4.405408 7.201886 7.122974 3.848264 2.208572 3.289499 1.104490 4.507146 4.908682 6.344413 6.855313 4.069226 4.910885 2.599308 2.517518 3.650322 3.995364 0.000000 2.096094 2.243842 4.368505 2.792774 4.602153 3.338790 6.074472 6.152810 3.330825 2.206385 2.699690 1.107680 3.493883 3.843709 5.280341 5.710951 4.025356 4.160340 2.574051 3.124411 2.520783 3.658670 1.813062 0.000000 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-203.1522 -18.3688 -188.4033 -633.2735 -524.9913 -236.3525 -20.4047 -22.7169 -24.6371 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 0 214.1172999999999 AuxInfo=1/0/N:9,10,11,12,16,14,15,13,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:27OO1O1NN2NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;;s4;s4;s1s9;s1s10;s4s5;s6s13;s7s8s14;s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294399 0.000000 6.277291 2.280763 0.000000 2.885129 2.963848 4.332615 0.000000 4.994985 4.159659 4.812152 2.330197 0.000000 5.117823 1.301683 1.317422 3.093292 3.740011 0.000000 7.034625 4.739536 4.215386 4.174805 2.429710 3.743099 0.000000 7.593853 4.197180 2.622472 4.932364 4.155064 2.931273 2.323722 0.000000 2.492544 4.214946 5.788390 1.486981 2.752431 4.515657 5.059748 6.226965 0.000000 2.472754 2.817308 4.200338 1.481806 3.722242 3.146757 5.196476 5.406703 2.462233 0.000000 1.471745 4.364730 6.344611 2.465801 4.063493 5.063216 6.311422 7.250051 1.543141 2.869053 0.000000 1.474833 3.072358 4.971347 2.477385 4.765347 3.921051 6.420088 6.573092 2.900033 1.542904 2.412444 0.000000 4.210380 2.904004 3.714508 1.371883 1.380729 2.545769 2.827574 3.744409 2.489639 2.547857 3.612272 3.658312 0.000000 5.146166 2.371226 2.375253 2.511996 2.444014 1.437929 2.468854 2.473198 3.859108 3.117607 4.788553 4.229324 1.455826 0.000000 6.528815 3.646035 2.845208 3.753305 2.796426 2.501536 1.379807 1.360566 4.952264 4.472240 6.047463 5.669979 2.473396 1.455047 0.000000 6.317305 4.831242 4.925872 3.556038 1.352369 4.116964 1.357401 3.545955 4.100733 4.829785 5.404210 5.967389 2.341093 2.727354 2.321709 0.000000 2.770189 5.008461 6.400341 2.123085 3.295952 5.200884 5.525033 6.734229 1.107750 2.737740 2.182514 3.319812 3.130275 4.476239 5.481060 4.565927 0.000000 3.454257 4.676529 6.133320 2.112974 2.268727 4.855525 4.695487 6.199141 1.099823 3.401180 2.206125 3.884681 2.555443 3.989531 4.858277 3.550631 1.791508 0.000000 3.430676 2.328630 3.293720 2.146464 4.034540 2.448209 4.995651 4.752136 3.425516 1.096321 3.879013 2.191926 2.708693 2.724957 4.038522 4.922864 3.731917 4.242882 0.000000 2.698058 3.883369 5.000608 2.092669 4.146664 4.056911 5.664163 5.991446 2.678208 1.109623 3.225700 2.168099 3.172037 3.852365 5.058819 5.243726 2.479588 3.676586 1.788110 0.000000 2.125631 3.982536 6.093480 2.757328 4.103584 4.809928 6.220006 7.079958 2.184618 3.289075 1.111006 2.686627 3.641127 4.666343 5.918283 5.365046 3.099910 2.518536 4.125601 3.930907 0.000000 2.062792 5.459141 7.437545 3.425912 4.750005 6.149911 7.110178 8.231952 2.185819 3.848895 1.102135 3.339253 4.527278 5.793923 6.984448 6.078963 2.490270 2.592335 4.902267 4.002543 1.808201 0.000000 2.063511 3.663782 5.367059 3.435372 5.752696 4.507078 7.271133 7.195068 3.876524 2.190105 3.336834 1.101398 4.586464 4.994267 6.418932 6.916186 4.100727 4.912183 2.554403 2.495480 3.673470 4.115617 0.000000 2.133422 2.435902 4.587673 2.763405 4.814763 3.537063 6.326869 6.354510 3.313725 2.181718 2.694239 1.106401 3.682500 4.064356 5.512294 5.943044 4.005359 4.108063 2.534071 3.087812 2.490947 3.681143 1.808895 0.000000 7.030558 5.857360 5.982781 4.407452 2.083421 5.190392 2.086200 4.401722 4.669381 5.757682 5.977153 6.845950 3.318511 3.817064 3.301438 1.094564 5.063289 3.923265 5.946740 6.098096 5.945147 6.505048 7.827504 6.838269 0.000000 8.510739 5.176734 3.574777 5.773410 4.675720 3.931449 2.455986 1.019564 6.985713 6.346820 8.080116 7.544674 4.512951 3.372362 2.040422 3.803070 7.465304 6.846903 5.732382 6.882810 7.903402 9.022428 8.191073 7.329731 4.464179 0.000000 7.548056 3.844767 1.868276 5.100271 4.766467 2.594665 3.258375 1.026151 6.500502 5.314465 7.382066 6.384047 4.082341 2.660658 2.059156 4.372988 7.024372 6.620023 4.504257 5.946513 7.189697 8.419921 6.887215 6.118179 5.305396 1.806236 0.000000 0.9484960 0.4022948 0.2989271 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6484 LenP2D= 21996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.71D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -809.455267140826 -809.467139734877 -0.011872594051 -809.430566506405 0.036573228472 -808.239427933502 1.191138572904 -808.239580599781 -0.000152666279 -806.296881755275 1.942698844506 -808.523086012721 -2.226204257446 -804.065983317378 4.457102695342 -809.594118106659 -5.528134789281 -809.677551242360 -0.083433135701 -809.737719505925 -0.060168263565 -809.766328784659 -0.028609278734 -809.770229464136 -0.003900679477 -809.773922241008 -0.003692776872 -809.774126274664 -0.000204033656 -809.774162211273 -0.000035936609 -809.774164330109 -0.000002118836 -809.774165057647 -0.000000727539 -809.774165141309 -0.000000083661 -809.774165154339 -0.000000013031 -809.774165155194 -0.000000000854 -809.774165155358 -0.000000000165 -809.774165155377 -0.000000000018 -809.774165155362 0.000000000014 -809.774165155 24 8.068311232229e+02 -4.220881730047e+03 1.440426353442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.44603627e-01 -7.23906221e-01 3.64944774e-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 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.021064240 -0.000489536 0.004404750 -0.087781330 0.033477127 -0.028689086 0.069243092 0.058039105 0.039437832 -0.011684281 0.004906146 -0.003394541 -0.003534169 0.001179802 0.005082088 0.015605768 -0.065305565 -0.004961092 0.003538421 -0.001545192 0.003590559 0.004356614 0.009681667 0.001808272 0.004439130 -0.014015719 -0.005600022 0.006992009 0.000139242 0.010815280 -0.007133652 -0.006062133 -0.000701712 -0.004050454 0.009096460 0.004084445 0.010740935 -0.012519044 -0.010551847 0.005579888 -0.021443635 -0.004849955 0.002774636 -0.006024027 -0.003850245 -0.000557970 0.006855333 0.003199180 -0.000663437 0.005151289 -0.002072108 0.001611621 0.009731422 0.008409112 -0.002607470 -0.005260848 -0.004908119 -0.000175649 0.002432244 -0.006356309 0.004767718 -0.001309283 -0.004143489 0.006033078 -0.003562238 -0.004036038 0.006456691 0.002225780 0.002203439 0.002731439 -0.001140403 0.003993816 -0.001980368 0.006707148 0.002963109 0.003350852 -0.008427262 -0.004746493 -0.006988872 -0.002517879 -0.001130826 0.087781330 0.018276917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.795930483510 -809.796361414055 -0.000430930545 -809.796328827040 0.000032587015 -809.796367150312 -0.000038323272 -809.796367504620 -0.000000354308 -809.796439402725 -0.000071898106 -809.796438856045 0.000000546680 -809.796439549801 -0.000000693756 -809.796439646721 -0.000000096920 -809.796439890555 -0.000000243833 -809.796439907407 -0.000000016852 -809.796439907768 -0.000000000361 -809.796439907778 -0.000000000010 -809.796439907825 -0.000000000047 -809.796439908 14 8.062918068279e+02 -4.195116614368e+03 1.427891683472e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794693 -18.792972 -18.773504 -14.209950 -14.067074 -14.039098 -14.013663 -14.011758 -10.021252 -10.021092 -9.982796 -9.981431 -9.956801 -9.955633 -9.952199 -9.947808 -1.099311 -0.952302 -0.942858 -0.938069 -0.904211 -0.867886 -0.808436 -0.775921 -0.723228 -0.694921 -0.651879 -0.618155 -0.596618 -0.585133 -0.551841 -0.527932 -0.511158 -0.493576 -0.472663 -0.470223 -0.466382 -0.444073 -0.436778 -0.434060 -0.421390 -0.409098 -0.406275 -0.402730 -0.384674 -0.373253 -0.342658 -0.340401 -0.333465 -0.301284 -0.279437 -0.272419 -0.263767 -0.254089 -0.243335 -0.230673 -0.228971 -0.219426 -0.205670 -0.133034 -0.064077 -0.059372 0.025068 0.041467 0.066282 0.073207 0.077207 0.084985 0.093993 0.103636 0.113313 0.117103 0.124756 0.127645 0.141331 0.143585 0.150538 0.157920 0.168033 0.175003 0.176936 0.187544 0.193088 0.206896 0.208271 0.219094 0.232720 0.244981 0.254720 0.266822 0.272015 0.278493 0.280547 0.286142 0.295121 0.300077 0.317148 0.326332 0.329993 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0.00566 -0.00591 -0.00868 -0.04419 -0.00245 -0.04013 -0.01104 0.01745 0.01634 0.01738 -0.00289 0.01255 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13243 0.85934 0.95045 0.90143 1.12546 1.14503 1.12944 0.37313 0.31860 0.30690 1.13274 0.85886 0.98518 0.94532 0.93693 1.27925 1.07782 0.22634 0.41924 0.37257 1.13272 0.85891 0.98181 0.94251 1.07646 1.18433 1.03608 0.31451 0.38423 0.36016 1.15918 0.83108 0.82095 0.70294 0.96396 1.06813 1.04160 0.06365 0.24804 0.21707 1.15968 0.83038 0.87960 0.74464 1.02390 0.98489 0.94411 0.09534 0.19423 0.25886 1.15964 0.83054 0.88760 0.65555 0.95159 0.99072 0.97120 0.10122 0.17530 0.25292 1.15974 0.83034 0.88686 0.73953 1.11829 0.90855 0.91061 0.26528 0.04589 0.20846 1.15911 0.83123 0.82850 0.74951 0.97652 1.05204 1.11360 0.19890 0.27361 0.41817 1.17429 0.81419 0.73640 0.62531 0.84901 0.86156 0.93639 0.06764 0.10791 0.20136 1.17430 0.81418 0.73625 0.63613 0.91030 0.90619 0.82828 0.11732 0.15093 0.10981 1.17441 0.81418 0.74548 0.60800 0.88954 0.88578 0.81317 0.12926 0.13639 0.10288 1.17440 0.81417 0.74723 0.60711 0.81928 0.84088 0.92945 0.09598 0.09759 0.18333 1.17440 0.81414 0.77552 0.25901 0.86353 0.88252 0.80238 -0.03524 0.05957 0.13373 1.17415 0.81413 0.74248 0.36512 0.90038 0.78568 0.94539 -0.01385 -0.03845 0.26155 1.17445 0.81406 0.77923 0.26775 0.89213 0.85849 0.78478 0.11141 0.02736 0.12460 1.17447 0.81423 0.78676 0.46565 0.85968 0.89451 0.80289 0.21416 0.15663 0.18894 0.51090 0.25775 0.50396 0.21702 0.51360 0.23991 0.51004 0.25095 0.51138 0.28342 0.51444 0.25848 0.51473 0.26296 0.50981 0.24433 0.51503 0.23657 0.48543 0.17652 0.46641 0.16034 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 O O O N N N N N C C C C C C C C H H H H H H H H H H H -0.242203 -0.234242 -0.271713 -0.116587 -0.115627 0.023721 -0.073556 -0.601186 -0.374072 -0.383694 -0.299092 -0.309416 0.270445 0.063408 0.165730 -0.357936 0.231355 0.279020 0.246489 0.239007 0.205206 0.227074 0.222313 0.245850 0.248399 0.338057 0.373250 0.00000 2.34586646e-01 -8.60545057e-01 2.37607175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5963 -2.1873 0.6039 2.3462 -91.2710 -102.2812 -89.4399 5.2826 2.3719 1.2056 3.0597 -7.9505 4.8908 5.2826 2.3719 1.2056 109.3227 -48.1789 -1.0071 -12.3894 12.6040 4.2406 -8.5308 -5.5641 -9.3117 -5.1331 -3111.5523 -1199.2499 -383.5255 102.4555 94.8875 -79.8017 -197.9431 -29.6038 -186.3595 -661.9000 -540.2109 -240.6534 -16.3363 -28.4793 -24.5790 0 -809.7964399 8.719E-9 2.236E-4 2.2747832,-5.9110009,3.6362178,3.927497,1.7634137,0.8963223 C01 [X(C8H11N5O3)] 0.2345866 -0.8605451 0.2376072 @ 0.000272476 0.000018817 -0.000084238 0.000729224 -0.000243010 0.000366663 -0.000583227 -0.000062715 -0.000111335 0.000219895 -0.000457591 -0.000173665 -0.000442086 0.000017224 0.000311771 -0.000293118 0.000711986 -0.000279078 0.000127936 0.000158385 0.000183595 0.000154358 -0.000543312 -0.000026106 0.000147462 0.000219018 0.000070450 0.000045799 0.000149956 0.000062061 0.000003700 -0.000074976 -0.000086656 0.000038709 0.000058443 0.000020308 0.000069437 0.000409135 -0.000251558 -0.000136248 -0.000734740 0.000013860 0.000058590 0.000161052 0.000013049 -0.000003659 0.000347777 -0.000076214 -0.000076619 -0.000046936 0.000088596 0.000012021 -0.000042970 -0.000176253 -0.000063620 0.000067451 0.000010990 -0.000056115 -0.000014700 0.000081982 -0.000046044 -0.000005911 0.000117217 -0.000069377 -0.000018951 -0.000027499 -0.000058797 0.000028053 0.000070262 -0.000103776 -0.000121274 0.000035066 0.000025085 -0.000043128 0.000035904 0.000063862 -0.000006110 -0.000020875 -0.000035870 0.000069027 -0.000168298 214.1172999999999 AuxInfo=1/0/N:9,10,11,12,16,14,15,13,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:27OO1O1NN2NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;;s4;s4;s1s9;s1s10;s4s5;s6s13;s7s8s14;s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000236838 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H11N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1172999999999 0 1 AuxInfo=1/0/N:9,10,11,12,16,14,15,13,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:27OO1O1NN2NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;;s4;s4;s1s9;s1s10;s4s5;s6s13;s7s8s14;s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28955.inp" -scrdir="/scratch/" chk=000236838-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 000236838 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000767 0.000224 0.022735 0.007987 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.070434e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1151.1367498857 182 428 182 59 59 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 27 27 27 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 0 214.1172999999999 AuxInfo=1/0/N:9,10,11,12,16,14,15,13,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:27OO1O1NN2NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;;s4;s4;s1s9;s1s10;s4s5;s6s13;s7s8s14;s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294399 0.000000 6.277291 2.280763 0.000000 2.885129 2.963847 4.332614 0.000000 4.994984 4.159658 4.812151 2.330196 0.000000 5.117823 1.301683 1.317422 3.093292 3.740011 0.000000 7.034625 4.739535 4.215385 4.174804 2.429710 3.743098 0.000000 7.593852 4.197180 2.622472 4.932362 4.155063 2.931272 2.323721 0.000000 2.492544 4.214945 5.788390 1.486981 2.752430 4.515657 5.059748 6.226964 0.000000 2.472754 2.817308 4.200338 1.481806 3.722241 3.146758 5.196476 5.406703 2.462232 0.000000 1.471745 4.364730 6.344612 2.465802 4.063493 5.063217 6.311422 7.250051 1.543142 2.869053 0.000000 1.474833 3.072358 4.971347 2.477385 4.765346 3.921051 6.420087 6.573092 2.900033 1.542903 2.412444 0.000000 4.210380 2.904004 3.714508 1.371883 1.380728 2.545769 2.827574 3.744408 2.489639 2.547857 3.612273 3.658312 0.000000 5.146166 2.371225 2.375252 2.511996 2.444015 1.437928 2.468854 2.473198 3.859108 3.117607 4.788554 4.229324 1.455826 0.000000 6.528815 3.646035 2.845208 3.753305 2.796426 2.501536 1.379806 1.360565 4.952263 4.472240 6.047464 5.669979 2.473396 1.455047 0.000000 6.317304 4.831241 4.925872 3.556037 1.352369 4.116964 1.357401 3.545955 4.100732 4.829784 5.404210 5.967388 2.341092 2.727355 2.321709 0.000000 2.770189 5.008461 6.400341 2.123086 3.295951 5.200885 5.525033 6.734229 1.107751 2.737740 2.182514 3.319812 3.130275 4.476239 5.481060 4.565927 0.000000 3.454256 4.676528 6.133320 2.112974 2.268727 4.855525 4.695488 6.199140 1.099823 3.401179 2.206125 3.884681 2.555444 3.989532 4.858277 3.550631 1.791508 0.000000 3.430676 2.328630 3.293720 2.146463 4.034539 2.448209 4.995651 4.752135 3.425516 1.096321 3.879013 2.191925 2.708693 2.724957 4.038522 4.922864 3.731917 4.242882 0.000000 2.698058 3.883369 5.000609 2.092669 4.146663 4.056911 5.664163 5.991446 2.678208 1.109623 3.225700 2.168099 3.172037 3.852366 5.058819 5.243726 2.479588 3.676585 1.788110 0.000000 2.125630 3.982536 6.093480 2.757328 4.103584 4.809928 6.220006 7.079957 2.184617 3.289074 1.111005 2.686627 3.641128 4.666343 5.918283 5.365046 3.099910 2.518536 4.125600 3.930906 0.000000 2.062791 5.459141 7.437546 3.425912 4.750005 6.149911 7.110179 8.231951 2.185820 3.848894 1.102134 3.339253 4.527278 5.793923 6.984449 6.078964 2.490270 2.592335 4.902267 4.002543 1.808202 0.000000 2.063511 3.663783 5.367059 3.435372 5.752696 4.507079 7.271133 7.195068 3.876525 2.190105 3.336835 1.101399 4.586465 4.994267 6.418932 6.916186 4.100727 4.912183 2.554403 2.495480 3.673470 4.115617 0.000000 2.133422 2.435901 4.587673 2.763405 4.814762 3.537063 6.326868 6.354509 3.313725 2.181718 2.694239 1.106401 3.682499 4.064356 5.512294 5.943043 4.005359 4.108062 2.534071 3.087813 2.490947 3.681142 1.808896 0.000000 7.030558 5.857360 5.982781 4.407452 2.083422 5.190393 2.086200 4.401721 4.669380 5.757683 5.977153 6.845950 3.318511 3.817065 3.301438 1.094565 5.063289 3.923265 5.946740 6.098097 5.945147 6.505049 7.827504 6.838268 0.000000 8.510738 5.176733 3.574775 5.773409 4.675720 3.931448 2.455986 1.019563 6.985712 6.346819 8.080116 7.544674 4.512950 3.372362 2.040421 3.803070 7.465303 6.846903 5.732381 6.882809 7.903402 9.022428 8.191072 7.329730 4.464180 0.000000 7.548057 3.844767 1.868275 5.100271 4.766467 2.594665 3.258375 1.026152 6.500502 5.314466 7.382066 6.384047 4.082341 2.660658 2.059156 4.372988 7.024372 6.620023 4.504258 5.946514 7.189697 8.419921 6.887215 6.118179 5.305397 1.806235 0.000000 C8H11N5O3 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 0 214.1172999999999 AuxInfo=1/0/N:9,10,11,12,16,14,15,13,8,7,5,4,6,2,3,1/E:(1,2)(3,4)(14,15)/CRV:5.3,6.3,7.3,8.3,10.2,11.2,14.1,15.1/rA:27OO1O1NN2NN2NCCCCC3C3C3C3HHHHHHHHHHH/rB:;;;;s2s3;;;s4;s4;s1s9;s1s10;s4s5;s6s13;s7s8s14;s5s7;s9;s9;s10;s10;s11;s11;s12;s12;s16;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9484963 0.4022948 0.2989271 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= 7021 NPrTT= 36415 LenC2= 6484 LenP2D= 21996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.71D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -809.456814723400 -809.469456783210 -0.012642059810 -809.412241940464 0.057214842746 -807.737205957589 1.675035982875 -807.737099701504 0.000106256085 -805.480151064671 2.256948636833 -808.021803507677 -2.541652443006 -791.951643599531 16.070159908146 -809.405670672478 -17.454027072946 -809.680271930047 -0.274601257569 -809.753154982785 -0.072883052738 -809.760121512383 -0.006966529598 -809.788150675488 -0.028029163105 -809.795624199159 -0.007473523670 -809.796271636440 -0.000647437281 -809.796415443546 -0.000143807106 -809.796422602797 -0.000007159251 -809.796425390095 -0.000002787298 -809.796425842258 -0.000000452162 -809.796425888391 -0.000000046133 -809.796425897677 -0.000000009286 -809.796425899306 -0.000000001630 -809.796425899626 -0.000000000319 -809.796425899677 -0.000000000051 -809.796425899676 0.000000000001 -809.796425900 25 8.062918649458e+02 -4.195116689524e+03 1.427891648793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741801. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.64D-15 1.19D-09 XBig12= 7.05D+02 1.30D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.64D-15 1.19D-09 XBig12= 5.95D+02 7.13D+00. 81 vectors produced by pass 2 Test12= 8.64D-15 1.19D-09 XBig12= 1.62D+00 1.52D-01. 81 vectors produced by pass 3 Test12= 8.64D-15 1.19D-09 XBig12= 1.84D-03 3.54D-03. 63 vectors produced by pass 4 Test12= 8.64D-15 1.19D-09 XBig12= 4.25D-07 5.67D-05. 12 vectors produced by pass 5 Test12= 8.64D-15 1.19D-09 XBig12= 3.64D-11 5.32D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.19D-09 XBig12= 5.57D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 401 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.784 2.464 152.231 -2.427 -2.720 77.819 451.390 21.643 339.202 -23.835 -1.310 141.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1514.300S 2018-01-12T00:49:43.000+01:00 -18.79469 -18.79297 -18.77351 -14.20995 -14.06707 -14.03910 -14.01366 -14.01176 -10.02125 -10.02110 -9.98280 -9.98143 -9.95680 -9.95563 -9.95220 -9.94781 -1.09931 -0.95231 -0.94286 -0.93807 -0.90421 -0.86789 -0.80844 -0.77592 -0.72322 -0.69492 -0.65188 -0.61815 -0.59662 -0.58513 -0.55184 -0.52793 -0.51116 -0.49358 -0.47266 -0.47022 -0.46638 -0.44407 -0.43678 -0.43406 -0.42139 -0.40910 -0.40628 -0.40273 -0.38468 -0.37325 -0.34266 -0.34040 -0.33346 -0.30128 -0.27944 -0.27242 -0.26377 -0.25409 -0.24334 -0.23067 -0.22897 -0.21943 -0.20567 -0.13304 -0.06408 -0.05938 0.02507 0.04146 0.06628 0.07320 0.07720 0.08499 0.09399 0.10363 0.11331 0.11710 0.12476 0.12765 0.14132 0.14358 0.15053 0.15792 0.16803 0.17499 0.17693 0.18754 0.19308 0.20687 0.20821 0.21908 0.23268 0.24495 0.25472 0.26679 0.27205 0.27850 0.28052 0.28618 0.29511 0.30007 0.31715 0.32632 0.32995 0.34263 0.35440 0.36130 0.36833 0.37909 0.39242 0.39530 0.40060 0.42049 0.43495 0.44360 0.45976 0.46660 0.48641 0.49606 0.51497 0.52172 0.52779 0.54675 0.56660 0.58817 0.59988 0.63243 0.63634 0.65220 0.67755 0.69129 0.69733 0.70949 0.73348 0.75748 0.78496 0.79660 0.81315 0.84472 0.85219 0.87374 0.87934 0.89788 0.91248 0.92394 0.94614 0.96618 0.97035 1.00946 1.01820 1.03277 1.06373 1.08216 1.09756 1.10692 1.12236 1.13617 1.16600 1.17609 1.19977 1.21687 1.25872 1.30858 1.34361 1.37922 1.45887 1.48696 1.50888 1.60848 1.69174 1.73698 22.30286 22.44562 22.45992 22.53273 22.54753 22.58608 22.62624 22.65227 31.33600 31.43893 31.47100 31.52023 31.55326 41.46653 41.51069 41.55119 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 O O O N N N N N C C C C C C C C H H H H H H H H H H H -0.242225 -0.234296 -0.271732 -0.116575 -0.115428 0.023756 -0.073520 -0.601202 -0.374119 -0.383460 -0.298946 -0.309474 0.270168 0.063416 0.165777 -0.357951 0.231391 0.278982 0.246447 0.238950 0.205168 0.227033 0.222293 0.245864 0.248386 0.338054 0.373243 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 O O O N N N N N C C C C C C C C -0.242225 -0.234296 -0.271732 -0.116575 -0.115428 0.023756 -0.073520 0.110095 0.136255 0.101937 0.133255 0.158682 0.270168 0.063416 0.165777 -0.109564 0.00000 -1.77103567e-01 7.16616968e-01 5.54000868e-01 2.02783762e+02 2.46373730e+00 1.52230885e+02 -2.42721344e+00 -2.72035866e+00 7.78194869e+01 -7.1060 -2.7652 0.0005 0.0006 0.0010 13.9681 65.1509 71.5578 84.1886 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.8703 71.5169 84.1739 105.1072 161.3586 185.4320 217.2869 243.7341 275.6078 308.4638 333.3759 377.0474 386.7123 416.5681 447.6617 453.9412 484.1786 513.6034 552.2725 554.5903 599.6052 621.7483 675.9409 681.4552 721.1525 733.0424 780.2721 785.8317 803.8774 829.6271 883.0124 905.6155 952.5180 970.6732 992.6616 1014.4139 1045.1282 1055.2819 1067.5857 1101.4277 1119.2758 1155.5290 1188.4408 1190.5925 1218.7259 1255.0941 1271.2071 1295.1004 1301.8364 1318.6754 1322.1142 1339.2764 1344.8435 1361.0557 1370.1723 1440.4659 1449.0180 1457.5050 1459.7262 1467.8260 1483.4850 1500.4374 1541.7466 1582.7111 2962.1155 2980.8710 2996.6686 3011.0191 3088.5584 3104.5511 3109.7599 3146.4581 3159.2147 3420.4459 3632.7670 4.8196 4.5177 7.2553 7.0798 4.1823 6.8867 6.1318 5.9013 3.7276 2.9852 4.5430 3.2752 5.1273 3.7130 2.4697 3.0016 4.1083 5.3425 4.6368 4.2665 1.3687 2.3474 5.1787 8.2139 3.6760 1.3813 7.8733 5.3029 4.9543 1.7306 4.7180 2.4786 1.4555 2.8367 3.0605 2.3975 2.5110 3.5402 3.1597 2.3036 3.0834 4.4877 2.8232 1.3449 1.8495 1.6948 1.2851 5.8425 2.6003 2.4255 1.4367 1.2892 1.3323 1.3386 1.4659 3.2959 1.1004 1.0937 1.1054 1.1695 4.8610 2.0064 5.1331 2.4907 1.0676 1.0713 1.0665 1.0615 1.0973 1.1041 1.0957 1.0910 1.0923 1.0511 1.0992 0.0119 0.0136 0.0303 0.0461 0.0642 0.1395 0.1706 0.2066 0.1668 0.1674 0.2975 0.2743 0.4518 0.3796 0.2916 0.3644 0.5674 0.8303 0.8333 0.7732 0.2899 0.5346 1.3941 2.2474 1.1264 0.4373 2.8242 1.9294 1.8863 0.7018 2.1674 1.1977 0.7781 1.5747 1.7768 1.4536 1.6160 2.3228 2.1218 1.6465 2.2759 3.5305 2.3494 1.1232 1.6186 1.5730 1.2235 5.7737 2.5965 2.4850 1.4796 1.3624 1.4197 1.4610 1.6214 4.0293 1.3613 1.3689 1.3877 1.4846 6.3029 2.6613 7.1887 3.6760 5.5191 5.6084 5.6429 5.6700 6.1672 6.2697 6.2431 6.3636 6.4230 7.2452 8.5467 0.1160 1.6581 1.1735 4.0613 2.6055 1.6463 2.1301 5.9163 6.3345 18.8258 1.1819 6.9447 9.1834 2.0830 0.1118 3.1144 10.5588 8.9046 3.1057 10.8262 130.5116 22.8767 25.0152 1.0092 17.0706 74.3744 48.0293 15.4990 10.2508 3.7318 20.6239 15.7941 10.9855 20.8930 33.8209 39.1962 36.0521 7.7571 14.5928 7.2285 20.1815 64.0788 170.9622 74.0469 37.5274 14.6337 15.0584 74.1899 19.0465 45.0561 6.8049 12.7701 25.1344 38.5919 74.0022 103.4959 2.2705 24.1316 10.7407 56.4708 124.4423 48.9973 487.9880 560.2758 49.8273 29.0726 50.0290 29.1659 34.7366 27.9444 6.5976 6.9420 21.8853 78.5318 104.9524 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.01 -0.18 -0.04 -0.05 0.06 0.01 -0.01 0.20 0.01 -0.01 0.13 0.03 -0.01 0.06 -0.01 -0.02 0.10 0.01 0.01 -0.16 -0.02 0.02 -0.18 0.00 0.02 0.20 0.05 -0.08 -0.03 -0.06 0.12 0.03 -0.02 0.00 -0.21 0.02 -0.02 0.08 0.00 0.00 0.03 0.00 0.01 -0.09 0.04 0.00 -0.05 0.07 -0.14 0.23 -0.03 0.10 0.36 0.07 -0.09 -0.02 0.15 -0.17 -0.03 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