Gaussian 09 GINC-KIMIK2023 CBGUSER 000049351 EM64L-G09RevD.01 12-May-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 224.12869999999987 0 1 AuxInfo=1/0/N:16,17,11,12,9,14,15,10,7,8,13,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;;s7s10;s8s10;s1s2s10;s3s5;s4s6;s14;s15;s9;s11;s12;s5;s6;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19236.inp" -scrdir="/scratch/" chk=000049351.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 000049351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 12 14 15 16 16 16 17 17 17 13 29 13 14 15 7 14 21 8 15 22 9 11 9 12 18 11 12 13 19 20 16 17 23 24 25 26 27 28 1.3613 0.9811 1.2355 1.2269 1.2268 1.3952 1.4013 1.0178 1.3953 1.4012 1.0179 1.3949 1.3949 1.3949 1.3949 1.0814 1.395 1.3948 1.4541 1.0878 1.0786 1.5081 1.5082 1.0936 1.0935 1.0936 1.0936 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 14 8 8 15 5 5 9 6 6 9 7 7 8 11 11 12 7 7 10 8 8 10 1 1 2 3 3 5 4 4 6 14 14 14 23 23 24 15 15 15 26 26 27 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 29 14 21 21 15 22 22 9 11 11 9 12 12 8 18 18 12 13 13 10 19 19 10 20 20 2 10 10 5 16 16 6 17 17 23 24 25 24 25 25 26 27 28 27 28 28 111.8413 128.1248 115.268 116.6072 128.122 115.3297 116.5483 120.0028 119.9987 119.9985 119.9958 120.0092 119.995 120.0066 123.3893 116.6041 120.0032 119.9912 120.0056 119.9949 119.6552 120.3499 120.0019 121.6771 118.3209 122.085 112.4852 125.4298 127.4376 120.8009 111.7613 127.4448 120.7948 111.7601 109.7275 109.816 109.843 108.9898 109.55 108.8946 109.7379 109.8208 109.8445 108.9806 109.5383 108.8986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 14 14 21 21 7 7 21 21 15 15 22 22 8 8 22 22 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 12 12 13 13 11 11 13 13 11 11 12 12 3 3 3 5 5 5 4 4 4 6 6 6 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 13 13 7 7 7 7 14 14 14 14 8 8 8 8 15 15 15 15 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 2 10 9 11 9 11 3 16 3 16 9 12 9 12 4 17 4 17 8 18 8 18 10 19 10 19 7 18 7 18 10 20 10 20 7 19 7 19 8 20 8 20 1 2 1 2 23 24 25 23 24 25 26 27 28 26 27 28 -0.0204 -179.9679 0.0155 179.9965 -179.9772 0.0038 0.19 179.9993 -179.8174 -0.0081 -179.9741 0.0164 0.029 -179.9805 0.1773 179.9921 -179.8258 -0.0111 179.9715 0.0057 -0.0095 -179.9753 -179.9858 0.0216 -0.0047 -179.9974 180.0 -0.0319 0.0095 179.9776 -179.9858 0.0342 0.0047 -179.9753 0.019 -179.9885 180.0 -0.0074 -0.019 179.9617 -180.0 -0.0193 179.9406 -0.0047 -0.0784 179.9763 118.003 -1.7764 -121.5102 -61.8207 178.3999 58.666 118.0977 -1.6798 -121.4225 -61.7311 178.4915 58.7487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7052 LenP2D= 23104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.25D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00609 0.00658 0.01069 0.01170 0.01373 0.01675 0.01676 0.01714 0.01715 0.01753 0.01755 0.01922 0.02028 0.02038 0.02130 0.02155 0.02156 0.02156 0.02157 0.02157 0.02196 0.02224 0.07137 0.07142 0.07426 0.07440 0.13042 0.13956 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16040 0.16222 0.16382 0.21533 0.21929 0.23097 0.23215 0.23575 0.23697 0.24817 0.25000 0.25000 0.25000 0.25118 0.27386 0.30472 0.31446 0.34140 0.34353 0.34396 0.34398 0.34408 0.34618 0.34658 0.35135 0.35659 0.36186 0.37779 0.39452 0.42082 0.42916 0.43357 0.44688 0.44852 0.45742 0.46190 0.46459 0.46504 0.47497 0.49715 0.51161 0.52178 0.56419 0.83622 0.85817 0.92429 RFO step: Lambda=-1.45484743D-06. 1 2 3 0.00170838 0.00000342 0.00000000 0.00000265 0.00000095 0.00000095 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.64274 1.87967 2.37487 2.39377 2.38807 2.69026 2.64214 1.93306 2.68724 2.64659 1.93340 2.67395 2.67495 2.68256 2.67857 2.06674 2.66882 2.67476 2.81626 2.07161 2.05933 2.88697 2.88929 2.08959 2.07688 2.08939 2.08966 2.07690 2.08949 1.90199 2.24612 2.00788 2.02918 2.24896 2.00759 2.02663 2.14054 2.05278 2.08987 2.02808 2.14700 2.10811 2.09488 2.06882 2.11949 2.12303 2.04010 2.12006 2.08663 2.12668 2.06988 2.06385 2.10636 2.11297 2.12307 1.97064 2.18947 2.15471 2.14222 1.98625 2.15679 2.14483 1.98156 1.94075 1.89545 1.94474 1.89692 1.88645 1.89859 1.94064 1.89473 1.94450 1.89755 1.88648 1.89906 0.00172 3.13960 0.00114 -3.14051 3.14151 -0.00014 -0.00051 3.13630 -3.14087 -0.00406 -3.14050 0.00117 -0.00007 -3.14158 -0.00087 3.13636 -3.14129 -0.00406 3.14159 0.00019 0.00005 -3.14135 3.14155 0.00005 -0.00009 3.14159 -3.14156 -0.00017 -0.00005 3.14134 3.14159 0.00013 0.00008 -3.14138 0.00012 -3.14155 -3.14147 0.00005 -0.00012 3.14134 3.14147 -0.00026 -3.13981 -0.00209 0.00179 3.13951 2.05049 -0.03594 -2.12687 -1.08636 3.11040 1.01947 2.05332 -0.03336 -2.12426 -1.08395 3.11255 1.02166 0.00006 -0.00006 0.00012 0.00005 0.00008 -0.00007 0.00000 0.00006 0.00006 0.00013 0.00006 0.00001 -0.00007 0.00003 0.00017 0.00006 0.00005 0.00009 -0.00007 0.00007 0.00007 0.00008 0.00005 0.00006 0.00005 0.00007 0.00006 0.00006 0.00007 -0.00011 -0.00014 0.00008 0.00006 0.00026 -0.00012 -0.00014 -0.00012 0.00005 0.00007 -0.00019 0.00022 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00003 0.00005 -0.00003 0.00006 -0.00003 0.00018 -0.00017 -0.00001 -0.00006 0.00010 -0.00004 0.00018 -0.00004 -0.00014 -0.00002 -0.00005 0.00007 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00005 0.00002 -0.00001 0.00001 -0.00010 0.00012 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00006 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00011 0.00012 -0.00011 0.00012 0.00002 0.00004 0.00002 -0.00007 -0.00005 -0.00006 0.00002 0.00003 0.00002 -0.00006 -0.00004 -0.00005 -0.00020 0.00015 0.00024 -0.00004 0.00001 -0.00017 0.00018 0.00003 0.00004 0.00039 0.00001 -0.00008 0.00011 0.00012 0.00009 0.00008 -0.00005 0.00007 0.00035 0.00002 -0.00003 0.00017 0.00007 0.00002 0.00010 0.00003 0.00002 0.00011 0.00002 0.00022 -0.00063 0.00040 0.00023 0.00053 -0.00012 -0.00041 -0.00025 0.00014 0.00011 -0.00056 0.00056 -0.00001 -0.00001 -0.00034 0.00035 0.00020 -0.00024 0.00004 -0.00018 0.00024 -0.00006 -0.00012 -0.00002 0.00014 -0.00011 0.00017 -0.00005 -0.00040 0.00044 -0.00005 0.00026 0.00005 -0.00031 -0.00013 -0.00004 -0.00014 0.00009 0.00017 0.00006 -0.00016 -0.00004 -0.00018 0.00011 0.00018 0.00009 -0.00093 0.00100 -0.00012 -0.00009 -0.00002 0.00001 -0.00059 0.00067 -0.00069 0.00057 -0.00006 -0.00009 0.00003 0.00000 -0.00050 0.00057 -0.00059 0.00048 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00000 -0.00003 0.00000 -0.00005 -0.00002 0.00005 0.00000 0.00007 0.00003 -0.00099 0.00103 -0.00101 0.00101 0.00123 0.00123 0.00126 -0.00001 -0.00001 0.00002 0.00106 0.00104 0.00106 -0.00001 -0.00002 -0.00001 0.00048 -0.00034 -0.00041 0.00013 0.00005 0.00020 -0.00042 0.00002 0.00000 -0.00061 0.00004 0.00012 -0.00032 -0.00023 0.00003 -0.00006 0.00015 -0.00004 -0.00081 0.00006 0.00015 -0.00022 -0.00011 0.00004 -0.00010 0.00005 0.00005 -0.00012 0.00006 -0.00081 0.00065 -0.00048 -0.00017 -0.00029 -0.00013 0.00043 0.00008 -0.00003 -0.00005 0.00060 -0.00055 -0.00005 0.00000 0.00065 -0.00065 -0.00035 0.00036 -0.00001 0.00024 -0.00054 0.00029 0.00020 0.00017 -0.00038 0.00060 -0.00070 0.00012 0.00055 -0.00062 0.00009 -0.00002 -0.00026 0.00029 0.00015 -0.00010 0.00055 -0.00015 -0.00039 -0.00008 0.00018 -0.00006 0.00055 -0.00017 -0.00040 -0.00012 -0.00234 0.00260 -0.00002 -0.00003 0.00010 0.00009 -0.00159 0.00107 -0.00171 0.00095 0.00005 0.00005 0.00011 0.00010 -0.00132 0.00098 -0.00137 0.00093 -0.00006 -0.00014 -0.00004 -0.00012 0.00016 0.00000 0.00014 -0.00002 -0.00001 0.00007 0.00000 0.00008 -0.00005 -0.00002 -0.00006 -0.00003 -0.00021 -0.00005 -0.00020 -0.00004 0.00017 0.00013 0.00015 0.00012 -0.00245 0.00271 -0.00244 0.00272 -0.00131 -0.00115 -0.00133 -0.00396 -0.00379 -0.00397 -0.00110 -0.00096 -0.00110 -0.00338 -0.00324 -0.00339 0.00028 -0.00019 -0.00017 0.00009 0.00006 0.00003 -0.00024 0.00005 0.00005 -0.00022 0.00006 0.00003 -0.00021 -0.00011 0.00012 0.00002 0.00010 0.00003 -0.00046 0.00008 0.00012 -0.00005 -0.00004 0.00007 0.00000 0.00008 0.00007 -0.00001 0.00008 -0.00058 0.00002 -0.00008 0.00006 0.00024 -0.00025 0.00001 -0.00017 0.00011 0.00006 0.00004 0.00002 -0.00006 -0.00001 0.00031 -0.00030 -0.00015 0.00013 0.00002 0.00006 -0.00030 0.00023 0.00009 0.00015 -0.00024 0.00048 -0.00054 0.00006 0.00015 -0.00018 0.00004 0.00024 -0.00021 -0.00002 0.00001 -0.00014 0.00041 -0.00006 -0.00022 -0.00001 0.00002 -0.00010 0.00037 -0.00007 -0.00022 -0.00003 -0.00327 0.00360 -0.00013 -0.00013 0.00009 0.00010 -0.00218 0.00174 -0.00240 0.00151 -0.00001 -0.00005 0.00014 0.00010 -0.00182 0.00156 -0.00197 0.00141 -0.00003 -0.00012 -0.00004 -0.00012 0.00014 -0.00005 0.00015 -0.00004 -0.00002 0.00006 0.00001 0.00010 -0.00006 0.00002 -0.00010 -0.00002 -0.00024 -0.00006 -0.00025 -0.00006 0.00022 0.00014 0.00022 0.00014 -0.00344 0.00373 -0.00345 0.00373 -0.00008 0.00008 -0.00007 -0.00397 -0.00381 -0.00395 -0.00004 0.00009 -0.00004 -0.00339 -0.00326 -0.00339 2.64302 1.87948 2.37470 2.39386 2.38813 2.69028 2.64190 1.93311 2.68729 2.64637 1.93346 2.67398 2.67473 2.68245 2.67869 2.06676 2.66892 2.67480 2.81580 2.07170 2.05945 2.88692 2.88924 2.08966 2.07688 2.08947 2.08973 2.07689 2.08957 1.90141 2.24614 2.00780 2.02924 2.24920 2.00734 2.02664 2.14037 2.05289 2.08993 2.02812 2.14701 2.10805 2.09487 2.06913 2.11918 2.12288 2.04022 2.12009 2.08669 2.12638 2.07011 2.06394 2.10651 2.11273 2.12355 1.97010 2.18954 2.15485 2.14204 1.98629 2.15703 2.14462 1.98154 1.94076 1.89530 1.94516 1.89686 1.88624 1.89858 1.94066 1.89462 1.94487 1.89749 1.88626 1.89904 -0.00155 -3.13998 0.00100 -3.14064 -3.14159 -0.00004 -0.00269 3.13804 3.13992 -0.00254 -3.14051 0.00112 0.00006 -3.14148 -0.00269 3.13792 3.13993 -0.00265 3.14156 0.00008 0.00002 -3.14147 -3.14149 -0.00001 0.00006 3.14154 -3.14159 -0.00010 -0.00004 3.14145 3.14153 0.00015 -0.00002 -3.14140 -0.00012 3.14158 3.14147 -0.00002 0.00010 3.14148 -3.14149 -0.00011 3.13993 0.00165 -0.00166 -3.13995 2.05041 -0.03586 -2.12693 -1.09032 3.10659 1.01552 2.05327 -0.03328 -2.12430 -1.08734 3.10929 1.01827 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000071 0.007117 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.436952e-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 R29 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 12 14 15 16 16 16 17 17 17 13 29 13 14 15 7 14 21 8 15 22 9 11 9 12 18 11 12 13 19 20 16 17 23 24 25 26 27 28 1.3985 0.9947 1.2567 1.2667 1.2637 1.4236 1.3982 1.0229 1.422 1.4005 1.0231 1.415 1.4155 1.4196 1.4174 1.0937 1.4123 1.4154 1.4903 1.0963 1.0898 1.5277 1.5289 1.1058 1.099 1.1057 1.1058 1.099 1.1057 -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 = 0.0|-DE/DX = 0.0001|-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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 13 7 7 14 8 8 15 5 5 9 6 6 9 7 7 8 11 11 12 7 7 10 8 8 10 1 1 2 3 3 5 4 4 6 14 14 14 23 23 24 15 15 15 26 26 27 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 29 14 21 21 15 22 22 9 11 11 9 12 12 8 18 18 12 13 13 10 19 19 10 20 20 2 10 10 5 16 16 6 17 17 23 24 25 24 25 25 26 27 28 27 28 28 108.9763 128.6932 115.0433 116.2634 128.856 115.0266 116.1173 122.6438 117.6154 119.7408 116.2003 123.0139 120.7857 120.0277 118.5347 121.4376 121.6405 116.8889 121.4706 119.5551 121.8495 118.5954 118.2501 120.6854 121.0644 121.6428 112.9092 125.4477 123.4555 122.7399 113.8039 123.575 122.8896 113.5348 111.1967 108.6012 111.4257 108.6858 108.0858 108.7815 111.1904 108.5598 111.4116 108.7219 108.0871 108.8083 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0001|-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 29 29 14 14 21 21 7 7 21 21 15 15 22 22 8 8 22 22 5 5 11 11 5 5 9 9 6 6 12 12 6 6 9 9 12 12 13 13 11 11 13 13 11 11 12 12 3 3 3 5 5 5 4 4 4 6 6 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 13 13 7 7 7 7 14 14 14 14 8 8 8 8 15 15 15 15 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 2 10 9 11 9 11 3 16 3 16 9 12 9 12 4 17 4 17 8 18 8 18 10 19 10 19 7 18 7 18 10 20 10 20 7 19 7 19 8 20 8 20 1 2 1 2 23 24 25 23 24 25 26 27 28 26 27 0.0984 -180.1139 0.0651 -179.938 -180.0049 -0.0079 -0.0291 179.6969 180.0416 -0.2324 -179.9375 0.0672 -0.0041 -179.9994 -0.0498 179.7004 180.0174 -0.2324 180.0 0.011 0.0031 -179.9859 -180.0022 0.0027 -0.0051 179.9997 -179.9983 -0.0097 -0.0029 179.9858 179.9997 0.0075 0.0046 -179.9876 0.0071 180.0024 180.0073 0.0026 -0.0067 179.9854 -180.007 -0.0148 180.1022 -0.1197 0.1024 -180.1195 117.4845 -2.0591 -121.8605 -62.2436 178.2127 58.4114 117.6463 -1.9116 -121.7109 -62.1059 178.3362 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 224.12869999999987 AuxInfo=1/0/N:16,17,11,12,9,14,15,10,7,8,13,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;;s7s10;s8s10;s1s2s10;s3s5;s4s6;s14;s15;s9;s11;s12;s5;s6;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272977 0.000000 7.646714 7.262115 0.000000 4.140799 6.011453 7.027920 0.000000 6.016851 5.156614 2.357729 6.683138 0.000000 4.903837 6.026902 4.746003 2.357671 4.832655 0.000000 4.756296 4.267367 3.010981 5.349508 1.395223 3.690919 0.000000 4.067506 4.803695 4.189109 3.010975 3.690927 1.395285 2.416100 0.000000 4.927804 5.061138 2.864360 4.389964 2.416316 2.416338 1.394859 1.394920 0.000000 2.341314 2.392470 5.349420 4.189279 3.690947 3.690944 2.416103 2.416004 2.789726 0.000000 3.636123 2.874746 4.389991 5.268498 2.416326 4.185175 1.394927 2.789889 2.416007 1.395020 0.000000 2.672738 3.623412 5.268256 2.864557 4.185069 2.416507 2.789846 1.394927 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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 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 -18.80689 -18.75771 -18.75472 -18.74756 -14.05274 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2.853134 1.417436 2.466571 1.415424 2.468852 0.000000 1.398480 1.256727 6.761449 4.982971 4.900332 5.028808 3.782814 3.814890 4.303333 1.490300 2.473720 2.535133 0.000000 7.382609 6.520974 1.266728 7.440324 1.398159 5.321030 2.543662 4.479162 3.062590 4.978338 3.771817 5.289401 6.241877 0.000000 5.222499 6.722739 6.163503 1.263712 6.244215 1.400515 4.987443 2.546072 3.762939 4.483517 5.279279 3.074502 5.493162 6.718984 0.000000 8.532825 7.346590 2.455960 8.948044 2.452137 6.848572 3.838235 5.970792 4.564044 6.174845 4.841610 6.675336 7.287063 1.527717 8.246097 0.000000 6.726278 8.246266 6.757925 2.456224 7.290706 2.451365 6.166268 3.837192 4.818770 5.970458 6.654345 4.575156 7.020574 7.529131 1.528944 9.042226 0.000000 6.121721 6.175931 2.150452 4.902018 2.715794 2.640166 2.162593 2.197895 1.093672 3.907584 3.429764 3.464075 5.396403 2.745889 4.036920 4.264547 4.783793 0.000000 4.015140 2.510046 4.923793 6.355836 2.674369 5.343646 2.200719 3.923286 3.454400 2.162940 1.096251 3.446439 2.636590 4.070308 6.354640 4.836948 7.745709 4.350311 0.000000 2.437732 4.031904 6.347851 2.212452 5.365528 2.760172 3.942884 2.184772 3.455718 2.186962 3.457241 1.089751 2.776370 6.363262 2.804281 7.762128 4.325370 4.370070 4.342538 0.000000 6.182197 4.838298 3.224204 7.453105 1.022929 5.761632 2.075084 4.530107 3.369099 3.942151 2.534029 4.775275 4.869249 2.065665 7.056679 2.513744 8.186913 3.720710 2.332909 5.844929 0.000000 6.084160 6.947199 4.268813 3.223076 4.880956 1.023111 3.918334 2.073612 2.505685 4.504996 4.734042 3.373077 5.867986 5.024162 2.066335 6.534362 2.508386 2.282447 5.814820 3.763229 5.830244 0.000000 8.625561 7.295639 3.168242 9.329822 2.771307 7.312632 4.139727 6.360760 4.997732 6.335249 4.976957 6.950157 7.342172 2.185916 8.692434 1.105764 9.548502 4.810661 4.834222 8.031564 2.591260 7.063252 0.000000 9.466211 8.391504 2.563758 9.498521 3.369171 7.286864 4.668736 6.580050 5.161249 7.077217 5.796544 7.436908 8.264232 2.147778 8.684413 1.099039 9.321603 4.647518 5.882949 8.509185 3.581885 6.829921 1.791451 0.000000 8.596127 7.252167 3.193650 9.331547 2.746997 7.321300 4.122169 6.359017 4.997406 6.309757 4.946144 6.937026 7.308434 2.188710 8.701101 1.105655 9.567164 4.822999 4.790739 8.019268 2.543471 7.079797 1.790049 1.792435 0.000000 7.264242 8.668661 6.618500 3.168916 7.344503 2.768143 6.315076 4.135314 4.946422 6.352332 6.919376 5.005402 7.470594 7.465327 2.186947 8.948352 1.105800 4.773127 8.007091 4.867957 8.270947 2.582725 9.390450 9.159445 9.584898 0.000000 6.990593 8.733059 7.840987 2.565300 8.267375 3.369354 7.078286 4.670110 5.779058 6.591936 7.427481 5.176530 7.482159 8.578096 2.148321 10.097817 1.099048 5.833454 8.502110 4.711659 9.129547 3.577124 10.588183 10.404016 10.600167 1.791892 0.000000 7.280998 8.673823 6.571934 3.192543 7.313363 2.745509 6.290708 4.119015 4.917383 6.350308 6.906629 5.005158 7.477803 7.425171 2.189659 8.908686 1.105711 4.732093 7.995363 4.879586 8.243368 2.537999 9.526073 9.108432 9.382836 1.790139 1.792788 0.000000 0.994680 2.384740 8.627071 5.276207 6.854283 6.113369 5.681783 5.181984 5.992296 3.263611 4.425583 3.765986 1.962091 8.180073 6.152207 9.249010 7.637035 7.074177 4.551138 3.400010 6.824078 7.077241 9.288415 10.221441 9.254400 8.188096 7.832602 8.207692 0.000000 0.4686329 0.3119451 0.1877309 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= 186 187 187 188 188 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8001 NPrTT= 41434 LenC2= 7006 LenP2D= 22850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.97D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 187 187 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.351127869382 -835.202888652400 0.148239216983 -835.647962272551 -0.445073620152 -835.719329241963 -0.071366969411 -835.777169418908 -0.057840176946 -835.784645362122 -0.007475943214 -835.786614753540 -0.001969391418 -835.786722029033 -0.000107275493 -835.786733325200 -0.000011296167 -835.786694659813 0.000038665387 -835.786694576954 0.000000082859 -835.786694925813 -0.000000348859 -835.786694985007 -0.000000059194 -835.786695009138 -0.000000024131 -835.786695010497 -0.000000001358 -835.786695010580 -0.000000000083 -835.786695010561 0.000000000019 -835.786695010556 0.000000000005 -835.786695011 18 8.330888673905e+02 -4.258990778580e+03 1.438063479572e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11310024e+00 5.50881843e-01 -1.83291625e-03 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.025331801 0.011454296 -0.000013116 0.015904168 -0.031205778 -0.000040400 -0.025766091 0.047936279 0.000051030 -0.027537176 -0.043466411 0.000046700 0.009426523 0.001221558 -0.000072148 -0.002047125 0.006402441 -0.000097472 -0.000273004 0.010085156 0.000053342 -0.008915949 -0.010469758 0.000101500 -0.008766212 0.018484651 -0.000033368 0.005733142 0.013196179 -0.000080493 0.010841843 -0.014072915 0.000038031 -0.013370899 -0.008286800 -0.000023272 0.003013845 0.002657479 0.000095521 0.021332206 -0.042736959 0.000022062 0.023034702 0.037606143 0.000029496 0.005492588 -0.001415463 -0.000425050 -0.001377188 0.005852160 -0.000413387 0.011832251 0.003029754 0.000033840 0.000497174 -0.006936821 0.000000950 -0.007317869 0.002427483 0.000036749 0.004036222 -0.002254282 -0.000052781 0.000046795 0.004942239 -0.000047490 0.004839006 -0.005235406 0.004990221 0.001192851 0.002977299 0.000079039 0.004801777 -0.005657678 -0.004665730 0.002214129 0.006816632 0.005034405 -0.003162584 -0.000590725 0.000066965 0.002556890 0.006993498 -0.004713880 -0.002930214 -0.009754251 -0.000001264 0.047936279 0.012806868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.803088352263 -835.803123415168 -0.000035062905 -835.803115789485 0.000007625683 -835.803124544830 -0.000008755346 -835.803124830107 -0.000000285277 -835.803124847304 -0.000000017197 -835.803124853762 -0.000000006457 -835.803124854129 -0.000000000368 -835.803124854160 -0.000000000031 -835.803124854138 0.000000000022 -835.803124854 10 8.319758880710e+02 -4.220530011023e+03 1.419535956104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -18.810209 -18.765279 -18.753676 -18.745737 -14.058150 -14.050890 -10.039063 -10.024028 -10.016389 -9.973008 -9.969289 -9.936235 -9.921907 -9.919276 -9.916972 -9.911541 -9.910658 -1.016556 -0.966720 -0.959704 -0.934770 -0.880254 -0.871792 -0.789979 -0.718225 -0.714711 -0.678758 -0.666036 -0.619299 -0.594474 -0.583033 -0.535247 -0.529241 -0.514472 -0.457779 -0.455228 -0.445943 -0.433261 -0.421824 -0.420090 -0.414691 -0.411549 -0.401518 -0.400431 -0.374596 -0.370874 -0.369485 -0.360463 -0.353178 -0.351808 -0.351247 -0.339577 -0.330727 -0.323126 -0.293142 -0.277437 -0.266553 -0.235443 -0.220680 -0.219464 -0.211046 -0.204506 -0.092699 -0.065514 -0.044310 -0.004244 0.010741 0.034613 0.039764 0.042645 0.086633 0.090187 0.099191 0.104167 0.121100 0.127029 0.129688 0.141393 0.157230 0.160977 0.163259 0.167756 0.172525 0.174024 0.182042 0.200476 0.205751 0.221019 0.234424 0.238206 0.244430 0.245364 0.251694 0.255747 0.271268 0.272385 0.280746 0.284092 0.286716 0.287450 0.299557 0.306817 0.320284 0.331402 0.339638 0.341243 0.350645 0.362340 0.369928 0.373685 0.378215 0.386618 0.395810 0.404747 0.425277 0.443098 0.456870 0.459545 0.472867 0.474616 0.489312 0.499653 0.506984 0.528965 0.554414 0.555519 0.565933 0.593194 0.597380 0.620126 0.630335 0.647255 0.653578 0.662733 0.670029 0.680913 0.691336 0.752159 0.760094 0.762593 0.776736 0.797739 0.799300 0.801424 0.820803 0.827792 0.835135 0.863696 0.890733 0.905280 0.933223 0.941671 0.954917 0.987559 1.013060 1.033880 1.038410 1.044238 1.065495 1.074684 1.095503 1.118049 1.142377 1.144974 1.174068 1.183165 1.219985 1.235218 1.313700 1.344143 1.390070 1.431655 1.466691 1.587993 1.663401 1.679297 1.725434 22.263568 22.395476 22.404064 22.487170 22.568772 22.594021 22.598688 22.604368 22.697688 22.702637 22.777180 31.475287 31.489426 41.463390 41.528214 41.534786 41.545837 29.116016 29.117230 29.117499 29.117351 22.044702 22.044636 15.956485 15.958941 15.958810 15.956358 15.956131 15.953584 15.953048 15.952763 15.954863 15.952893 15.954884 2.506857 2.454389 2.461064 2.845746 2.092360 2.122879 1.624290 1.644882 1.635337 1.530250 1.585489 1.655081 1.603842 1.686126 1.751568 1.625764 1.663256 1.534450 1.279035 1.623445 1.797868 1.092741 1.637028 1.091212 1.848012 1.908899 1.450695 1.367124 1.160692 1.325186 1.971945 1.770470 1.274513 1.930505 1.561733 2.088656 1.489518 1.727354 2.218336 1.797636 2.465485 1.637218 2.387499 2.392623 1.602695 1.812672 1.824097 2.134949 1.986009 2.061500 1.228833 1.584325 1.236941 1.428523 1.402381 1.346578 1.826263 1.369714 1.368329 1.288954 1.963377 1.352383 2.076088 1.521256 1.248125 1.490475 1.331511 1.499221 1.913932 2.055443 1.989126 1.455134 1.203836 1.228581 1.984394 1.262082 1.363991 1.812483 1.252206 1.403617 1.426300 1.248452 1.402438 1.543577 1.406385 2.227604 1.344689 2.172158 1.936282 1.402110 2.323594 2.206915 1.467789 2.349718 2.429233 2.127811 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13236 0.85937 0.95372 0.89317 1.04304 1.13572 1.26699 0.27314 0.35340 0.51520 1.13253 0.85916 0.97462 0.85973 1.23848 1.11236 1.02384 0.41416 0.26138 0.38296 1.13252 0.85921 0.97267 0.86379 1.30552 1.05673 1.01682 0.42529 0.24229 0.39065 1.13252 0.85919 0.97427 0.86341 1.18166 1.18460 1.01081 0.33704 0.31957 0.38425 1.15914 0.83112 0.82370 0.74965 0.96727 0.98706 1.16626 0.13030 0.15862 0.48382 1.15915 0.83111 0.82382 0.75105 0.98091 0.97314 1.16588 0.11161 0.17632 0.48475 1.17437 0.81405 0.76581 0.28689 0.81184 0.95880 0.80752 -0.12231 -0.27737 0.19876 1.17438 0.81399 0.76468 0.30989 0.91674 0.85693 0.79908 -0.22938 -0.18551 0.20654 1.17428 0.81400 0.74265 0.61424 0.91002 0.94638 0.78951 0.12602 0.25289 0.24818 1.17433 0.81391 0.75426 0.44690 0.92311 0.89570 0.79785 -0.23647 -0.15377 0.23996 1.17429 0.81399 0.74189 0.61513 0.92332 0.92739 0.78670 0.26978 0.16362 0.24333 1.17432 0.81394 0.74705 0.61740 0.98560 0.88771 0.75722 0.20363 0.09022 0.21401 1.17463 0.81382 0.80553 0.24924 0.79460 0.92385 0.72232 0.09949 0.14099 0.17797 1.17458 0.81419 0.79438 0.24829 0.90263 0.83718 0.72628 0.05873 0.06044 0.16332 1.17458 0.81418 0.79445 0.24776 0.82803 0.91191 0.72706 0.09297 0.03657 0.16311 1.17418 0.81430 0.72463 0.72749 0.86603 0.94823 0.92697 0.15287 0.26065 0.20262 1.17419 0.81430 0.72480 0.72638 0.94956 0.86465 0.92608 0.26373 0.15197 0.20272 0.50268 0.18855 0.50878 0.22416 0.49970 0.15125 0.49621 0.18154 0.49642 0.18159 0.50447 0.25401 0.50475 0.22545 0.50488 0.25641 0.50464 0.25497 0.50488 0.22581 0.50502 0.25720 0.47211 0.14206 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.426118 -0.259233 -0.265470 -0.247330 -0.456933 -0.457753 0.581633 0.572655 -0.618172 0.344219 -0.659428 -0.491081 0.097546 0.219964 0.209389 -0.797982 -0.798374 0.308770 0.267067 0.349050 0.322255 0.321996 0.241524 0.269796 0.238710 0.240389 0.269311 0.237779 0.385821 0.00000 1.28363800e+00 4.86863594e-01 6.10518025e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2627 1.2375 0.0155 3.4895 -90.9741 -93.6287 -100.4920 -9.8540 0.0352 0.0298 4.0575 1.4030 -5.4604 -9.8540 0.0352 0.0298 121.7214 55.8936 0.5392 -86.8092 -67.5759 0.3119 -2.2542 -4.0786 0.0704 -0.0210 -3891.9377 -2739.5305 -111.5541 60.9016 2.0409 59.5098 0.7757 0.8995 0.9979 -967.1217 -711.4300 -465.7398 0.2758 -0.5543 20.5199 0 -835.8031249 5.148E-9 8.968E-5 3.0166319,1.0430632,-4.0596951,-7.3262085,0.026205,0.0221437 C01 [X(C11H12N2O4)] 1.283638 0.4868636 0.0061052 @ -0.000120702 0.000143251 0.000126495 0.000133904 -0.000063944 0.000175359 -0.000080374 0.000031005 -0.000093489 -0.000124026 0.000002609 -0.000078236 -0.000049851 -0.000003321 -0.000083785 0.000072120 -0.000051617 -0.000073644 -0.000015880 -0.000090667 -0.000013827 0.000022216 0.000064329 -0.000016580 0.000049252 0.000058607 -0.000002145 -0.000115326 -0.000065960 0.000129047 0.000020342 0.000057534 0.000024508 0.000000480 -0.000056445 0.000018938 0.000027799 -0.000088381 -0.000461664 -0.000038500 0.000107268 0.000292548 -0.000037870 -0.000018746 0.000253361 0.000003586 -0.000062891 -0.000110835 0.000045688 0.000002284 -0.000096883 0.000023006 0.000050861 0.000008078 0.000068963 -0.000037573 -0.000000689 -0.000069253 -0.000045069 0.000006183 0.000039128 -0.000049799 -0.000018672 0.000024047 0.000053066 -0.000014223 0.000008439 -0.000019714 0.000056172 0.000005193 0.000064584 -0.000012960 0.000046512 -0.000061829 -0.000032119 0.000016772 0.000014125 0.000054698 -0.000064094 -0.000023488 -0.000010607 0.000032927 0.000059734 -0.000032727 0.000075505 0.000030187 0.000007696 224.12869999999987 AuxInfo=1/0/N:16,17,11,12,9,14,15,10,7,8,13,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;;s7s10;s8s10;s1s2s10;s3s5;s4s6;s14;s15;s9;s11;s12;s5;s6;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000049351 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:16,17,11,12,9,14,15,10,7,8,13,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;;s7s10;s8s10;s1s2s10;s3s5;s4s6;s14;s15;s9;s11;s12;s5;s6;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31769.inp" -scrdir="/scratch/" chk=000049351-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 000049351 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000462 0.000098 0.057126 0.016019 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.052878e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.2150685656 194 456 194 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:16,17,11,12,9,14,15,10,7,8,13,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;;s7s10;s8s10;s1s2s10;s3s5;s4s6;s14;s15;s9;s11;s12;s5;s6;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319303 0.000000 7.749427 7.238534 0.000000 4.425399 6.239654 7.052075 0.000000 6.100871 5.125987 2.347810 6.758934 0.000000 5.125197 6.169560 4.776732 2.348608 4.902729 0.000000 4.851572 4.282495 2.986966 5.393103 1.423624 3.721245 0.000000 4.191901 4.873815 4.254829 2.992009 3.776927 1.422027 2.455130 0.000000 5.049223 5.108842 2.892265 4.384086 2.490405 2.412423 1.414993 1.419551 0.000000 2.408183 2.443925 5.363744 4.280841 3.726138 3.760582 2.443439 2.431414 2.814087 0.000000 3.692994 2.867582 4.381028 5.351889 2.428704 4.247486 1.415520 2.827569 2.448088 1.412279 0.000000 2.774809 3.705091 5.339665 2.910174 4.275877 2.495534 2.853134 1.417436 2.466571 1.415423 2.468852 0.000000 1.398480 1.256727 6.761449 4.982971 4.900333 5.028809 3.782815 3.814890 4.303334 1.490300 2.473721 2.535133 0.000000 7.382608 6.520973 1.266728 7.440323 1.398159 5.321030 2.543662 4.479162 3.062591 4.978338 3.771817 5.289401 6.241878 0.000000 5.222499 6.722739 6.163503 1.263711 6.244215 1.400516 4.987443 2.546072 3.762939 4.483517 5.279279 3.074502 5.493162 6.718984 0.000000 8.532825 7.346590 2.455959 8.948043 2.452137 6.848571 3.838234 5.970792 4.564043 6.174845 4.841610 6.675335 7.287063 1.527717 8.246096 0.000000 6.726278 8.246265 6.757925 2.456223 7.290706 2.451365 6.166269 3.837193 4.818770 5.970458 6.654345 4.575156 7.020574 7.529131 1.528944 9.042226 0.000000 6.121722 6.175931 2.150452 4.902017 2.715794 2.640166 2.162594 2.197896 1.093673 3.907585 3.429765 3.464075 5.396404 2.745889 4.036920 4.264547 4.783793 0.000000 4.015140 2.510046 4.923793 6.355836 2.674369 5.343646 2.200720 3.923286 3.454400 2.162941 1.096251 3.446439 2.636590 4.070308 6.354641 4.836948 7.745709 4.350312 0.000000 2.437732 4.031903 6.347851 2.212452 5.365528 2.760172 3.942884 2.184771 3.455718 2.186961 3.457241 1.089751 2.776370 6.363262 2.804281 7.762127 4.325370 4.370070 4.342538 0.000000 6.182197 4.838297 3.224204 7.453104 1.022929 5.761632 2.075084 4.530107 3.369099 3.942151 2.534028 4.775275 4.869249 2.065665 7.056678 2.513744 8.186912 3.720710 2.332909 5.844928 0.000000 6.084160 6.947199 4.268813 3.223076 4.880955 1.023110 3.918334 2.073613 2.505684 4.504996 4.734042 3.373077 5.867986 5.024161 2.066335 6.534361 2.508386 2.282447 5.814821 3.763229 5.830244 0.000000 8.625561 7.295638 3.168242 9.329821 2.771306 7.312631 4.139727 6.360759 4.997732 6.335249 4.976957 6.950157 7.342172 2.185916 8.692434 1.105764 9.548502 4.810661 4.834222 8.031564 2.591260 7.063252 0.000000 9.466211 8.391504 2.563758 9.498521 3.369171 7.286863 4.668736 6.580049 5.161250 7.077217 5.796544 7.436908 8.264233 2.147778 8.684413 1.099039 9.321602 4.647518 5.882949 8.509185 3.581885 6.829920 1.791451 0.000000 8.596127 7.252167 3.193650 9.331547 2.746998 7.321299 4.122169 6.359017 4.997406 6.309758 4.946144 6.937026 7.308435 2.188710 8.701101 1.105656 9.567164 4.822999 4.790739 8.019268 2.543471 7.079796 1.790048 1.792436 0.000000 7.264243 8.668661 6.618500 3.168917 7.344503 2.768143 6.315077 4.135315 4.946422 6.352333 6.919376 5.005402 7.470595 7.465326 2.186948 8.948352 1.105800 4.773127 8.007091 4.867958 8.270947 2.582725 9.390450 9.159444 9.584898 0.000000 6.990593 8.733058 7.840987 2.565300 8.267375 3.369354 7.078286 4.670110 5.779057 6.591935 7.427481 5.176530 7.482159 8.578095 2.148321 10.097816 1.099047 5.833453 8.502109 4.711659 9.129547 3.577124 10.588183 10.404015 10.600167 1.791892 0.000000 7.280998 8.673823 6.571934 3.192543 7.313363 2.745510 6.290708 4.119015 4.917383 6.350308 6.906630 5.005158 7.477803 7.425171 2.189660 8.908685 1.105712 4.732092 7.995363 4.879587 8.243367 2.537999 9.526072 9.108432 9.382836 1.790138 1.792789 0.000000 0.994679 2.384740 8.627071 5.276207 6.854283 6.113369 5.681783 5.181984 5.992296 3.263610 4.425583 3.765986 1.962091 8.180073 6.152206 9.249010 7.637035 7.074177 4.551138 3.400010 6.824078 7.077240 9.288414 10.221441 9.254400 8.188096 7.832601 8.207692 0.000000 C11H12N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:16,17,11,12,9,14,15,10,7,8,13,5,6,3,4,1,2/E:(1,2)(3,4)(6,7)(9,10)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,17.1/rA:29OO1O1O1NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s5;s6;s7s8;;s7s10;s8s10;s1s2s10;s3s5;s4s6;s14;s15;s9;s11;s12;s5;s6;s16;s16;s16;s17;s17;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4686329 0.3119451 0.1877309 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= 8001 NPrTT= 41434 LenC2= 7006 LenP2D= 22850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.97D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 186 186 187 187 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.369964944448 -835.123894126782 0.246070817666 -835.654513475436 -0.530619348654 -835.745203097818 -0.090689622382 -835.791594970100 -0.046391872283 -835.800782583298 -0.009187613198 -835.802995315595 -0.002212732297 -835.803148016912 -0.000152701317 -835.803162098846 -0.000014081934 -835.803164154177 -0.000002055331 -835.803125133956 0.000039020222 -835.803125260125 -0.000000126170 -835.803125326787 -0.000000066661 -835.803125434681 -0.000000107894 -835.803125455374 -0.000000020693 -835.803125455782 -0.000000000408 -835.803125455873 -0.000000000091 -835.803125455887 -0.000000000014 -835.803125455869 0.000000000018 -835.803125456 19 8.319759382065e+02 -4.220530104046e+03 1.419535971818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614113. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 4.64D+02 1.14D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 1.99D+02 2.68D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 7.26D-01 1.14D-01. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 6.67D-04 3.38D-03. 69 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 1.13D-07 2.92D-05. 16 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 1.26D-11 5.81D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 1.91D-15 5.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 435 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.483 -0.545 192.047 -0.033 -0.009 69.258 389.261 0.945 382.427 -0.011 0.078 104.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1457.700S 2017-05-12T12:42:08.000+02:00 -18.81021 -18.76528 -18.75369 -18.74573 -14.05814 -14.05089 -10.03907 -10.02402 -10.01638 -9.97300 -9.96929 -9.93624 -9.92191 -9.91928 -9.91697 -9.91154 -9.91066 -1.01656 -0.96672 -0.95970 -0.93477 -0.88025 -0.87179 -0.78998 -0.71823 -0.71471 -0.67876 -0.66603 -0.61930 -0.59447 -0.58303 -0.53525 -0.52924 -0.51447 -0.45778 -0.45523 -0.44594 -0.43326 -0.42182 -0.42009 -0.41469 -0.41155 -0.40152 -0.40043 -0.37459 -0.37087 -0.36948 -0.36046 -0.35318 -0.35181 -0.35125 -0.33958 -0.33073 -0.32312 -0.29314 -0.27744 -0.26656 -0.23545 -0.22068 -0.21947 -0.21104 -0.20451 -0.09270 -0.06552 -0.04431 -0.00424 0.01074 0.03462 0.03976 0.04264 0.08663 0.09019 0.09919 0.10417 0.12110 0.12703 0.12969 0.14139 0.15725 0.16099 0.16326 0.16776 0.17252 0.17403 0.18203 0.20047 0.20575 0.22105 0.23441 0.23821 0.24444 0.24537 0.25169 0.25574 0.27127 0.27236 0.28075 0.28410 0.28678 0.28747 0.29955 0.30683 0.32029 0.33139 0.33964 0.34123 0.35066 0.36235 0.36994 0.37369 0.37821 0.38663 0.39583 0.40477 0.42532 0.44309 0.45687 0.45955 0.47286 0.47461 0.48931 0.49965 0.50698 0.52899 0.55441 0.55552 0.56594 0.59320 0.59738 0.62013 0.63033 0.64726 0.65358 0.66273 0.67004 0.68093 0.69133 0.75216 0.76011 0.76259 0.77675 0.79773 0.79930 0.80142 0.82080 0.82779 0.83514 0.86370 0.89072 0.90527 0.93323 0.94166 0.95491 0.98755 1.01306 1.03386 1.03841 1.04424 1.06549 1.07468 1.09549 1.11802 1.14236 1.14499 1.17405 1.18316 1.21998 1.23522 1.31370 1.34414 1.39008 1.43167 1.46670 1.58798 1.66340 1.67929 1.72543 22.26357 22.39548 22.40407 22.48717 22.56877 22.59402 22.59870 22.60437 22.69769 22.70264 22.77718 31.47529 31.48943 41.46339 41.52820 41.53479 41.54584 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.426115 -0.259212 -0.265453 -0.247396 -0.456886 -0.457938 0.581726 0.572846 -0.618291 0.344067 -0.659455 -0.491110 0.097527 0.219957 0.209606 -0.797973 -0.798389 0.308830 0.267074 0.349020 0.322244 0.322010 0.241512 0.269793 0.238695 0.240389 0.269313 0.237779 0.385828 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 O O O O N N C C C C C C C C C C C -0.040287 -0.259212 -0.265453 -0.247396 -0.134641 -0.135929 0.581726 0.572846 -0.309461 0.344067 -0.392381 -0.142090 0.097527 0.219957 0.209606 -0.047972 -0.050906 0.00000 -1.25152134e+00 -5.64088431e-01 6.70784948e-03 2.16482686e+02 -5.45146933e-01 1.92046726e+02 -3.29423517e-02 -8.55876257e-03 6.92575437e+01 -79.8765 -77.2909 -6.1589 -0.0004 0.0004 0.0005 1.0781 5.2325 46.4408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -79.8752 -77.2887 46.4300 51.4322 61.7138 67.3693 93.9963 104.8183 115.3565 164.8678 204.7620 257.4421 259.2864 262.4140 287.5111 311.5032 392.3715 396.2392 488.5562 498.1130 524.9081 550.9768 563.2596 579.5379 606.3037 612.0978 616.0748 653.7119 666.7249 671.3748 706.8950 731.2673 746.6335 876.9395 910.1905 910.3653 936.9222 945.7357 961.1584 962.1796 981.4006 992.3167 1031.5158 1032.4193 1044.3740 1070.3280 1132.1123 1177.5593 1229.9942 1244.9846 1266.4821 1289.1422 1353.6408 1375.7734 1378.3221 1397.7856 1413.5773 1440.6294 1452.3288 1456.5861 1467.7959 1467.9814 1522.7798 1531.3999 1610.3820 1616.1816 1631.5495 1637.0470 1641.0518 2989.0177 2990.2459 3074.2633 3075.3848 3138.1181 3138.5255 3139.0373 3158.5249 3212.7810 3523.5433 3526.8999 3532.1610 1.0465 1.0467 7.4958 7.1640 8.0348 3.7675 4.9877 3.8639 6.5571 4.9488 7.0849 3.7228 6.7389 4.0805 4.5078 4.5484 6.3704 5.8299 3.1608 4.9458 4.4602 4.6456 3.0786 2.8116 4.4082 1.3662 2.0263 1.2373 5.7487 1.6235 2.2414 5.3205 4.4152 5.3507 4.2672 1.5497 1.5598 5.9450 2.2862 1.4877 4.6923 1.9553 1.6702 1.6640 2.3732 2.4137 1.3659 1.6816 2.5025 2.1947 1.5306 1.8033 4.3286 1.2356 1.2349 3.4094 5.6894 1.7497 1.1285 1.6856 1.0469 1.0469 2.0485 2.2333 6.4130 6.6483 4.6483 7.0132 5.9498 1.0384 1.0385 1.0983 1.0983 1.0980 1.0975 1.0927 1.0931 1.0936 1.0767 1.0767 1.0642 0.0039 0.0037 0.0095 0.0112 0.0180 0.0101 0.0260 0.0250 0.0514 0.0793 0.1750 0.1454 0.2669 0.1656 0.2195 0.2600 0.5778 0.5393 0.4445 0.7230 0.7241 0.8309 0.5755 0.5564 0.9547 0.3016 0.4531 0.3115 1.5056 0.4312 0.6599 1.6763 1.4502 2.4244 2.0828 0.7567 0.8067 3.1329 1.2444 0.8115 2.6627 1.1344 1.0471 1.0450 1.5251 1.6292 1.0314 1.3739 2.2307 2.0043 1.4465 1.7657 4.6731 1.3779 1.3822 3.9248 6.6981 2.1395 1.4025 2.1070 1.3289 1.3292 2.7987 3.0859 9.7988 10.2315 7.2904 11.0737 9.4405 5.4658 5.4708 6.1159 6.1204 6.3708 6.3694 6.3440 6.4249 6.6505 7.8756 7.8913 7.8224 0.0427 0.1039 3.1044 1.7831 6.4583 14.8914 6.6606 0.2550 3.2286 1.0654 0.9679 0.1202 3.6471 2.0648 0.7619 0.5371 5.6439 12.3603 3.4918 30.4852 13.7175 7.8370 1.1352 16.0994 44.5631 139.5917 34.2384 71.2528 0.0888 31.8320 0.6873 1.6041 61.7301 5.5983 3.4565 11.7863 48.4935 3.6798 16.6310 39.3436 2.0295 70.6163 7.2246 9.2644 129.0840 136.8823 101.4605 1.4788 36.1734 191.2445 23.3639 24.2141 144.3238 46.3222 42.4982 345.8399 176.3224 109.4396 10.2302 42.6378 21.3637 19.3157 288.2588 353.9391 238.1968 171.5641 115.2650 183.9691 37.7635 7.3268 7.2169 14.0138 13.8255 6.8593 9.2758 2.8339 16.2594 22.0242 14.4542 16.3673 48.0471 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 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