Gaussian 09 GINC-KIMIK2124 CBGUSER 000044227 EM64L-G09RevD.01 11-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 246.15739999999988 0 1 AuxInfo=1/0/N:16,17,12,13,9,10,14,15,19,18,8,7,11,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:28O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s2;;s4;s4;s7;s7;s5;s8;s8;s9s11;s10s11;s12;s13;s6s16s17;s3s6;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28906.inp" -scrdir="/scratch/" chk=000044227.chk nprocshared=8 mem=31GB #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 000044227 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 5 5 19 7 8 20 11 18 19 9 10 12 13 14 21 15 22 14 15 16 23 17 24 25 26 18 27 18 28 1.2541 1.2542 1.1767 1.4086 1.41 1.0163 1.42 1.3983 1.1793 1.3957 1.3957 1.3949 1.3948 1.3949 1.0872 1.3948 1.0867 1.3948 1.3949 1.3949 1.087 1.3949 1.0864 1.087 1.087 1.3948 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 1 1 2 18 4 4 9 4 4 12 7 7 14 7 7 15 5 5 14 8 8 16 8 8 17 9 9 11 10 10 11 12 12 18 13 13 18 6 6 16 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 20 20 2 11 11 19 9 10 10 12 13 13 14 21 21 15 22 22 14 15 15 16 23 23 17 24 24 11 25 25 11 26 26 18 27 27 18 28 28 16 17 17 132.646 113.7056 113.6484 122.5376 118.7334 118.7291 112.7078 120.0626 120.0488 119.8884 119.9863 120.015 119.9986 120.0477 120.6224 119.3298 120.0593 121.5316 118.3952 119.9629 120.038 119.999 119.9989 120.6792 119.3219 120.0024 121.604 118.3789 120.0094 117.9342 122.0564 119.9962 117.9715 122.0314 120.0018 119.341 120.657 119.9979 119.3625 120.6382 119.985 120.0146 120.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 3 3 19 19 6 6 1 1 -1 -2 180.0273 estimate D2E/DX2|estimate D2E/DX2 180.0085 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 8 8 20 20 7 7 20 20 1 1 2 2 19 19 4 4 10 10 4 4 9 9 4 4 13 13 4 4 12 12 7 7 21 21 7 7 22 22 5 5 15 15 5 5 14 14 8 8 23 23 8 8 24 24 12 12 27 27 13 13 28 28 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 18 18 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 10 9 10 12 13 12 13 14 15 14 15 16 17 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 18 27 18 27 18 28 18 28 6 17 6 17 6 16 6 16 -149.946 29.8947 29.9967 -150.1626 -150.0451 29.854 30.0122 -150.0887 0.0048 179.8698 179.9613 -0.1738 89.9946 -89.9281 179.8394 -0.064 -0.0016 -179.905 -179.8357 1.5426 0.0053 -178.6164 179.9126 -0.044 0.0135 -179.9432 -179.9059 1.5094 -0.0068 -178.5915 -0.0016 -179.9995 179.903 -0.0949 -0.0058 -179.6784 178.6587 -1.0139 179.8661 -0.1361 0.0011 179.999 -179.8623 -0.2034 0.0026 179.6615 -0.0068 179.889 179.9504 -0.1537 -0.0065 -179.5847 178.6234 -0.9548 -179.9293 -0.0065 0.1763 -179.901 179.9359 0.0132 -0.4913 179.5859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7317 LenP2D= 24273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.48D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00766 0.01428 0.01537 0.01561 0.01714 0.01895 0.01937 0.01999 0.02045 0.02104 0.02152 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02160 0.02163 0.02178 0.02189 0.02195 0.02760 0.03086 0.09776 0.15474 0.15856 0.15989 0.15996 0.15998 0.15999 0.16000 0.16008 0.16077 0.16406 0.21882 0.22002 0.22870 0.23080 0.23488 0.23851 0.24529 0.24972 0.25001 0.25003 0.25057 0.25933 0.33858 0.35135 0.35158 0.35160 0.35163 0.35165 0.35218 0.35356 0.36431 0.41817 0.42243 0.42300 0.42905 0.43182 0.44020 0.45003 0.45213 0.45905 0.46429 0.46438 0.46479 0.46497 0.46692 0.47220 0.49266 0.50323 0.81376 0.81725 1.14247 1.23382 RFO step: Lambda=-3.80195116D-06. 1 2 3 0.00132797 0.00001704 0.00000020 0.00014805 0.00000055 0.00000053 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 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 2.44992 2.44953 2.30941 2.64835 2.68195 1.93175 2.77464 2.61322 2.28242 2.70208 2.69970 2.68740 2.68741 2.64595 2.07240 2.64981 2.06443 2.67476 2.67331 2.65545 2.07191 2.65673 2.06595 2.06551 2.06601 2.68584 2.06780 2.68586 2.06810 2.25477 2.01491 2.01339 2.15972 2.06119 2.06227 3.12948 2.06109 2.14750 2.07384 2.06697 2.14257 2.07219 2.11069 2.08515 2.08730 2.10035 2.09809 2.08380 2.08473 2.08662 2.11179 2.11064 2.08915 2.08330 2.10250 2.09968 2.08019 2.08003 2.12232 2.08079 2.08954 2.11576 2.07779 2.09730 2.10125 2.08456 2.10485 2.09583 2.08232 2.10207 2.10247 2.07862 3.14521 3.18262 -2.88780 0.29615 0.27110 -2.82814 -2.65285 0.54751 0.47145 -2.61137 -0.01362 3.11770 3.12819 -0.02368 1.58799 -1.56297 -3.10991 0.04269 -0.00885 -3.13943 3.11023 0.01569 0.01129 -3.08325 -3.09428 0.06207 -0.00904 -3.13588 3.10410 0.00624 0.02144 -3.07641 -0.00435 -3.13616 3.12622 -0.00559 -0.00052 -3.12629 3.09441 -0.03137 -3.13653 -0.00449 0.01549 -3.13565 3.13894 -0.01813 -0.01310 3.11302 -0.01112 -3.13939 3.11576 -0.01251 -0.01376 -3.13480 3.08458 -0.03646 -3.13193 0.01890 -0.00354 -3.13589 -3.13889 -0.00654 -0.01770 3.11465 -0.00019 -0.00020 0.00001 -0.00009 -0.00005 0.00003 -0.00019 -0.00067 -0.00134 -0.00002 -0.00012 -0.00003 -0.00011 -0.00008 0.00000 0.00002 -0.00002 0.00001 -0.00010 -0.00014 -0.00001 -0.00008 -0.00002 -0.00002 -0.00001 0.00008 0.00002 0.00002 0.00002 0.00016 -0.00007 -0.00009 -0.00004 0.00002 0.00002 -0.00014 -0.00004 0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00006 -0.00002 -0.00004 0.00007 0.00004 -0.00011 -0.00018 -0.00034 -0.00002 -0.00004 -0.00003 -0.00006 -0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00005 0.00004 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00021 0.00029 0.00042 -0.00018 0.00019 -0.00011 0.00046 -0.00154 -0.00145 -0.00003 -0.00009 -0.00029 -0.00036 -0.00017 -0.00005 -0.00037 -0.00007 -0.00025 -0.00020 -0.00015 -0.00009 -0.00046 -0.00007 -0.00011 -0.00009 0.00026 -0.00021 0.00029 -0.00015 0.00028 -0.00004 -0.00019 -0.00031 0.00007 0.00024 0.00619 0.00007 -0.00037 0.00030 0.00023 -0.00052 0.00032 0.00006 -0.00062 0.00056 -0.00017 -0.00044 0.00063 -0.00030 -0.00060 0.00090 0.00002 -0.00040 0.00038 -0.00019 -0.00036 0.00056 -0.00070 0.00106 -0.00036 -0.00039 0.00112 -0.00074 -0.00016 0.00039 -0.00022 0.00019 0.00037 -0.00055 0.00053 -0.00036 -0.00016 -0.00063 -0.02329 0.00143 0.00148 -0.00188 -0.00183 -0.00020 -0.00097 0.00311 0.00234 -0.00035 0.00004 0.00073 0.00112 -0.00059 0.00022 0.00023 0.00092 0.00017 0.00086 -0.00024 -0.00070 -0.00019 -0.00065 -0.00025 -0.00013 0.00045 0.00058 0.00046 0.00031 -0.00031 -0.00046 0.00020 -0.00009 -0.00050 -0.00079 -0.00016 -0.00036 0.00027 0.00007 -0.00016 0.00013 -0.00055 -0.00025 0.00014 0.00035 0.00053 0.00074 -0.00020 -0.00029 -0.00033 -0.00042 -0.00008 -0.00016 0.00005 -0.00004 0.00060 -0.00020 0.00069 -0.00011 -0.00047 0.00034 -0.00037 0.00044 -0.00031 -0.00036 -0.00023 -0.00001 -0.00007 0.00015 -0.00049 0.00006 0.00017 -0.00003 -0.00004 0.00008 0.00012 0.00005 0.00005 0.00028 0.00002 0.00019 0.00003 -0.00006 0.00003 0.00014 0.00001 0.00003 0.00004 -0.00004 0.00021 -0.00005 0.00019 0.00018 -0.00008 -0.00010 0.00014 -0.00001 -0.00013 0.00121 -0.00009 0.00018 -0.00006 -0.00015 0.00029 -0.00014 -0.00008 0.00019 -0.00011 0.00004 0.00033 -0.00038 0.00016 0.00030 -0.00046 -0.00005 0.00021 -0.00016 0.00003 0.00039 -0.00043 0.00037 -0.00056 0.00019 0.00019 -0.00051 0.00032 0.00029 -0.00028 -0.00001 0.00012 -0.00016 0.00004 -0.00001 0.00027 -0.00026 -0.00141 -0.00768 -0.00055 -0.00153 -0.00043 -0.00141 0.00014 0.00009 0.00002 -0.00003 0.00023 0.00004 -0.00012 -0.00030 -0.00051 0.00014 -0.00096 -0.00146 -0.00001 -0.00051 0.00098 0.00113 -0.00001 0.00013 -0.00021 -0.00017 -0.00015 -0.00011 0.00014 0.00037 0.00010 0.00032 -0.00024 0.00000 0.00026 0.00050 0.00029 -0.00001 0.00017 -0.00014 0.00034 0.00010 0.00053 0.00028 -0.00037 -0.00008 -0.00055 -0.00026 0.00009 0.00047 0.00005 0.00043 0.00002 -0.00025 -0.00018 -0.00045 0.00068 0.00004 0.00029 -0.00035 -0.00073 -0.00009 -0.00046 0.00018 -0.00010 -0.00007 0.00018 -0.00019 0.00012 0.00003 -0.00003 -0.00148 -0.00128 -0.00006 -0.00014 -0.00022 -0.00023 -0.00012 0.00000 -0.00009 -0.00005 -0.00006 -0.00016 -0.00021 -0.00006 -0.00032 -0.00007 -0.00009 -0.00004 0.00022 0.00000 0.00024 0.00004 0.00046 -0.00012 -0.00030 -0.00018 0.00007 0.00011 0.00740 -0.00002 -0.00019 0.00024 0.00008 -0.00023 0.00018 -0.00002 -0.00043 0.00045 -0.00013 -0.00011 0.00025 -0.00014 -0.00029 0.00044 -0.00003 -0.00019 0.00022 -0.00017 0.00003 0.00013 -0.00033 0.00051 -0.00018 -0.00020 0.00061 -0.00041 0.00012 0.00011 -0.00023 0.00031 0.00021 -0.00051 0.00052 -0.00009 -0.00042 -0.00204 -0.03097 0.00088 -0.00006 -0.00231 -0.00325 -0.00006 -0.00088 0.00313 0.00231 -0.00013 0.00008 0.00061 0.00082 -0.00110 0.00036 -0.00073 -0.00054 0.00016 0.00035 0.00073 0.00042 -0.00020 -0.00051 -0.00047 -0.00030 0.00030 0.00047 0.00060 0.00067 -0.00022 -0.00014 -0.00004 -0.00009 -0.00024 -0.00029 0.00014 -0.00037 0.00044 -0.00007 0.00018 0.00023 -0.00002 0.00003 -0.00023 0.00027 -0.00003 0.00047 -0.00012 0.00018 -0.00029 0.00001 -0.00006 -0.00041 -0.00013 -0.00049 0.00128 -0.00017 0.00099 -0.00046 -0.00119 0.00025 -0.00083 0.00062 2.44982 2.44945 2.30959 2.64815 2.68207 1.93178 2.77461 2.61173 2.28113 2.70202 2.69957 2.68718 2.68718 2.64583 2.07240 2.64972 2.06438 2.67470 2.67314 2.65525 2.07185 2.65641 2.06589 2.06543 2.06597 2.68607 2.06781 2.68610 2.06814 2.25523 2.01479 2.01310 2.15954 2.06126 2.06238 3.13688 2.06107 2.14731 2.07408 2.06705 2.14234 2.07238 2.11067 2.08472 2.08774 2.10022 2.09798 2.08405 2.08459 2.08632 2.11223 2.11061 2.08896 2.08352 2.10233 2.09971 2.08033 2.07970 2.12283 2.08061 2.08934 2.11637 2.07737 2.09742 2.10136 2.08433 2.10517 2.09604 2.08181 2.10259 2.10237 2.07820 3.14317 3.15165 -2.88692 0.29610 0.26879 -2.83138 -2.65291 0.54663 0.47458 -2.60906 -0.01375 3.11777 3.12880 -0.02287 1.58688 -1.56262 -3.11064 0.04215 -0.00869 -3.13908 3.11096 0.01611 0.01109 -3.08377 -3.09475 0.06177 -0.00874 -3.13541 3.10470 0.00692 0.02123 -3.07656 -0.00439 -3.13625 3.12598 -0.00588 -0.00038 -3.12666 3.09484 -0.03144 -3.13635 -0.00426 0.01547 -3.13562 3.13871 -0.01786 -0.01312 3.11350 -0.01124 -3.13921 3.11547 -0.01250 -0.01382 -3.13521 3.08445 -0.03695 -3.13066 0.01873 -0.00255 -3.13634 -3.14008 -0.00629 -0.01853 3.11527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001340 0.000141 0.009403 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.843996e-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 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 5 5 19 7 8 20 11 18 19 9 10 12 13 14 21 15 22 14 15 16 23 17 24 25 26 18 27 18 28 1.2964 1.2962 1.2221 1.4014 1.4192 1.0222 1.4683 1.3829 1.2078 1.4299 1.4286 1.4221 1.4221 1.4002 1.0967 1.4022 1.0925 1.4154 1.4147 1.4052 1.0964 1.4059 1.0933 1.093 1.0933 1.4213 1.0942 1.4213 1.0944 -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 = -0.0007|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 7 8 1 1 2 18 4 4 9 4 4 12 7 7 14 7 7 15 5 5 14 8 8 16 8 8 17 9 9 11 10 10 11 12 12 18 13 13 18 6 6 16 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 20 20 2 11 11 19 9 10 10 12 13 13 14 21 21 15 22 22 14 15 15 16 23 23 17 24 24 11 25 25 11 26 26 18 27 27 18 28 28 16 17 17 129.1886 115.4458 115.359 123.7428 118.0977 118.1594 179.3057 118.0918 123.0426 118.8222 118.4288 122.7599 118.7278 120.9337 119.4701 119.5933 120.3409 120.2118 119.393 119.4462 119.5542 120.9969 120.9308 119.6993 119.3646 120.4644 120.3026 119.1863 119.177 121.6002 119.2204 119.7216 121.2239 119.0484 120.1662 120.3928 119.4367 120.5993 120.0821 119.3082 120.4395 120.4624 119.096 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 A44 3 19 6 1 -1 180.2075 -DE/DX|=|-0.0002 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 8 8 20 20 7 7 20 20 1 1 2 2 19 19 4 4 10 10 4 4 9 9 4 4 13 13 4 4 12 12 7 7 21 21 7 7 22 22 5 5 15 15 5 5 14 14 8 8 23 23 8 8 24 24 12 12 27 27 13 13 28 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 7 7 7 7 8 8 8 8 11 11 11 11 18 18 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 10 9 10 12 13 12 13 14 15 14 15 16 17 14 21 14 21 15 22 15 22 16 23 16 23 17 24 17 24 11 25 11 25 11 26 11 26 9 25 9 25 10 26 10 26 18 27 18 27 18 28 18 28 6 17 6 17 6 16 6 -165.4586 16.9684 15.5326 -162.0403 -151.9973 31.3699 27.0122 -149.6207 -0.7804 178.6308 179.232 -1.3568 90.985 -89.5518 -178.1849 2.4462 -0.507 -179.8759 178.2029 0.8988 0.6468 -176.6573 -177.2893 3.5564 -0.5182 -179.6725 177.8518 0.3578 1.2286 -176.2654 -0.2491 -179.6886 179.119 -0.3205 -0.0297 -179.1235 177.2964 -1.7973 -179.7101 -0.2572 0.8874 -179.6596 179.8478 -1.0387 -0.7504 178.3631 -0.6373 -179.8738 178.5199 -0.7167 -0.7884 -179.6106 176.7334 -2.0888 -179.4466 1.0829 -0.2027 -179.6732 -179.8452 -0.3748 -1.0139 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15739999999988 AuxInfo=1/0/N:16,17,12,13,9,10,14,15,19,18,8,7,11,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:28O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s2;;s4;s4;s7;s7;s5;s8;s8;s9s11;s10s11;s12;s13;s6s16s17;s3s6;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199545 0.000000 12.018188 10.920456 0.000000 6.318728 6.319670 6.859338 0.000000 1.254130 1.254234 10.915501 5.619876 0.000000 11.237147 10.515141 2.355943 5.598077 10.271394 0.000000 4.937764 4.938635 7.693665 1.408586 4.211292 6.633397 0.000000 7.468070 7.199349 5.540813 1.409989 6.655863 4.188090 2.581318 0.000000 4.115846 4.718136 9.054461 2.429315 3.713935 7.863961 1.395651 3.752996 0.000000 4.718057 4.117347 7.369383 2.429158 3.714499 6.676846 1.395665 3.121312 2.415990 0.000000 2.302509 2.302546 9.744541 4.199861 1.420016 8.988221 2.791278 5.257630 2.415999 2.415919 0.000000 8.685640 8.421896 5.053566 2.428968 7.885726 3.693607 3.751637 1.394922 4.853136 4.309919 6.480568 0.000000 7.591774 7.095550 5.053376 2.429226 6.697034 3.693897 3.120469 1.394814 4.309559 3.250075 5.388719 2.415965 0.000000 2.721680 3.566969 9.992760 3.704914 2.437236 8.956873 2.417245 4.956858 1.394872 2.789572 1.394750 6.124392 5.312134 0.000000 3.567643 2.723261 8.495943 3.704869 2.438271 7.935022 2.417365 4.497614 2.789803 1.394835 1.394881 5.703610 4.495549 2.415879 0.000000 9.847424 9.409737 3.900477 3.704728 8.978815 2.418718 4.955885 2.416054 6.124390 5.313130 7.599272 1.394913 2.789732 7.354881 6.694478 0.000000 8.897551 8.243853 3.900147 3.704922 7.955153 2.419158 4.497045 2.416018 5.703316 4.496297 6.692482 2.789761 1.394930 6.693658 5.700392 2.415962 0.000000 9.941580 9.330602 3.170272 4.199780 9.009405 1.398298 5.256910 2.789793 6.480389 5.389829 7.690574 2.415991 2.416037 7.598860 6.693136 1.394808 1.394899 0.000000 11.574608 10.654753 1.176657 6.149197 10.532767 1.179285 7.086211 4.768420 8.398332 6.932391 9.299860 4.267061 4.267064 9.415884 8.135471 3.024645 3.024594 2.149204 0.000000 6.653909 6.916532 7.443996 1.016265 6.100357 6.077800 2.041553 2.042160 2.590339 3.256680 4.702185 2.588968 3.255991 3.959574 4.424322 3.958077 4.423281 4.700783 6.692978 0.000000 4.765081 5.674322 9.498943 2.670149 4.582954 8.112023 2.162289 3.999898 1.087156 3.405734 3.396613 4.939017 4.716114 2.147835 3.876903 6.247461 6.072820 6.728523 8.754387 2.444220 0.000000 5.666270 4.753612 6.403054 2.685479 4.573745 5.936597 2.171409 2.893715 3.411078 1.086666 3.389518 3.954988 2.846905 3.875768 2.137290 4.758422 3.886526 4.730173 6.060803 3.607500 4.319592 0.000000 8.855494 8.745789 5.804270 2.669652 8.133897 4.563921 3.998458 2.162102 4.939154 4.716520 6.729190 1.087000 3.405565 6.247875 6.073448 2.147657 3.876705 3.396433 5.086937 2.442809 4.885486 4.487460 0.000000 6.848278 6.327348 5.802309 2.685932 5.955936 4.554105 2.893600 2.171198 3.954858 2.846884 4.728760 3.410953 1.086436 4.757365 3.885465 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3.443315 1.093287 7.320737 6.041863 7.150331 9.327338 5.476939 5.016081 2.505367 6.917586 4.255669 4.329829 0.000000 10.908911 10.531757 4.538492 4.613795 10.059901 2.670400 5.897704 3.452043 7.024874 6.366426 8.622154 2.174348 3.922477 8.308408 7.758970 1.094234 3.441094 2.178547 3.513377 4.695341 7.028023 5.820672 2.496499 5.014435 9.199475 8.313938 0.000000 9.489094 8.527305 4.534315 4.661069 8.418955 2.668749 5.226793 3.446578 6.547823 4.940758 7.201039 3.913065 2.171771 7.425817 6.052428 3.440242 1.094392 2.177289 3.511565 5.447162 7.037029 4.140053 5.009415 2.487813 8.449079 6.242200 4.342367 0.000000 1.3371373 0.1143922 0.1067975 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7187 LenP2D= 23778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.77D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -889.069234982964 -889.214857596709 -0.145622613744 -889.424427169037 -0.209569572329 -889.393558827301 0.030868341736 -889.451434611266 -0.057875783964 -889.469321696106 -0.017887084840 -889.470978437697 -0.001656741591 -889.472224718826 -0.001246281129 -889.472275581300 -0.000050862475 -889.472288775593 -0.000013194292 -889.472364143330 -0.000075367737 -889.472363994974 0.000000148356 -889.472364292370 -0.000000297396 -889.472364288368 0.000000004002 -889.472364395344 -0.000000106976 -889.472364401879 -0.000000006535 -889.472364402288 -0.000000000410 -889.472364402321 -0.000000000032 -889.472364402363 -0.000000000043 -889.472364402 19 8.868593128292e+02 -4.546602706193e+03 1.534838116168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953586. IVT= 151310 IEndB= 151310 NGot= 4160749568 MDV= 3924360543 LenX= 3924360543 LenY= 3924316838 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.81439245e+00 1.76503300e+00 1.76676569e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.040764347 0.034650356 -0.013151794 0.000661880 -0.053720081 0.010688581 0.021214646 -0.048537700 0.035179132 -0.009017248 0.020372472 0.005967165 0.006630728 0.002971236 -0.000012707 -0.006958517 0.071787674 -0.064566059 0.036658650 0.002326772 -0.002861443 -0.025441901 -0.006878850 0.003233169 -0.013234331 0.009704151 -0.000635994 -0.004593281 -0.020448176 0.000725720 0.014063045 0.006863393 0.000270220 0.006536930 0.008522766 0.007448748 0.001406485 -0.012955622 -0.010667063 -0.001398843 0.019968367 -0.001743668 0.014080199 -0.012518542 0.004315995 0.001912804 0.010823230 0.006168128 -0.006679331 -0.005610476 -0.007282842 -0.025853812 0.026836667 -0.011915510 0.037032617 -0.061710107 0.039415482 -0.000765112 0.006989594 0.000176325 0.001512725 0.005186207 -0.001847252 0.005251778 -0.000124534 0.000826310 -0.002039338 0.003579685 0.004661833 -0.005724034 -0.000239906 -0.001115573 -0.006535421 -0.002575443 -0.000897754 -0.006148326 -0.003544835 0.000388119 0.005290391 0.001336556 0.001106015 0.002900964 -0.003054851 -0.003873282 0.071787674 0.019875454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -889.522689753573 -889.522811414378 -0.000121660805 -889.522806538919 0.000004875459 -889.522812335691 -0.000005796771 -889.522888439232 -0.000076103541 -889.522886332426 0.000002106806 -889.522888755234 -0.000002422808 -889.522888713797 0.000000041437 -889.522888866720 -0.000000152923 -889.522888895365 -0.000000028645 -889.522888896263 -0.000000000898 -889.522888896359 -0.000000000096 -889.522888896415 -0.000000000055 -889.522888896414 0.000000000001 -889.522888896 14 8.853718506694e+02 -4.476349694433e+03 1.500661031916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953586. IVT= 151310 IEndB= 151310 NGot= 4160749568 MDV= 3924360543 LenX= 3924360543 LenY= 3924316838 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817733 -18.788776 -18.788752 -14.200720 -14.069287 -14.057567 -10.050373 -9.994328 -9.993355 -9.986509 -9.970638 -9.943364 -9.943090 -9.942716 -9.942616 -9.942211 -9.941023 -9.940526 -9.938033 -1.096410 -1.014898 -0.940874 -0.912338 -0.907206 -0.820962 -0.806003 -0.750207 -0.723270 -0.715625 -0.712964 -0.657647 -0.623460 -0.597176 -0.585459 -0.553829 -0.542393 -0.518634 -0.515961 -0.482780 -0.458849 -0.456335 -0.447008 -0.435918 -0.430717 -0.428834 -0.425273 -0.417400 -0.413890 -0.409972 -0.407608 -0.396894 -0.387234 -0.378684 -0.364832 -0.346476 -0.337471 -0.329156 -0.294154 -0.267540 -0.265148 -0.262986 -0.255221 -0.247947 -0.246200 -0.228452 -0.202722 -0.129484 -0.079402 -0.073860 -0.069974 -0.037707 -0.005914 0.012357 0.030335 0.037819 0.057825 0.070891 0.075643 0.087129 0.094098 0.108001 0.114309 0.120230 0.127327 0.135443 0.141399 0.145081 0.147443 0.161268 0.172770 0.181361 0.187987 0.198608 0.211786 0.221896 0.227250 0.229478 0.240377 0.250651 0.261401 0.264143 0.280897 0.286263 0.292190 0.298090 0.304452 0.312171 0.313728 0.321461 0.326831 0.336132 0.340690 0.342345 0.343674 0.352760 0.354945 0.364054 0.371162 0.376061 0.385671 0.389509 0.391408 0.402439 0.405472 0.419515 0.426289 0.429650 0.443510 0.458307 0.463312 0.479315 0.491969 0.515823 0.528414 0.538347 0.544967 0.560826 0.571641 0.582661 0.589550 0.594186 0.599517 0.609747 0.616884 0.625209 0.632139 0.643480 0.676307 0.681450 0.690282 0.697823 0.718327 0.741451 0.754275 0.780824 0.804096 0.818395 0.834294 0.861054 0.868958 0.882177 0.891242 0.900668 0.907050 0.916688 0.935734 0.940891 0.957029 0.958573 0.999499 1.013648 1.027014 1.041522 1.111568 1.144711 1.170007 1.189850 1.203669 1.238691 1.298156 1.312494 1.338662 1.374308 1.434548 1.448844 1.507317 1.549041 1.609112 1.750567 22.232967 22.279743 22.347365 22.492671 22.514133 22.539239 22.540554 22.588255 22.591983 22.661896 22.685572 22.737779 22.741529 31.354684 31.464991 31.512667 41.453907 41.458764 41.564883 29.117846 29.116722 29.117389 22.046942 22.045170 22.043078 15.954477 15.957845 15.957125 15.957098 15.954525 15.954438 15.954526 15.954401 15.954880 15.954657 15.954575 15.954604 15.954447 2.485430 2.760486 2.812763 1.878656 2.174081 1.582965 1.652715 1.826823 1.782020 1.666405 1.644879 1.895556 1.742291 1.613131 1.525027 1.832796 1.438257 1.301920 1.410032 2.392915 1.663685 1.494017 1.753446 2.401663 1.602644 1.441288 1.326732 2.060075 1.239955 1.203613 1.554956 1.617263 1.251193 1.635874 1.155745 1.386331 1.408993 1.438504 1.546175 2.100253 1.401836 1.201287 2.202102 2.366741 1.632254 2.577709 1.697692 2.408304 1.740069 1.381848 1.418465 1.918850 2.352399 1.923510 1.689187 2.104072 2.066039 1.478484 1.881175 1.965364 2.413770 1.337539 1.250541 1.465753 1.304542 1.666298 1.472468 1.683333 1.623058 2.319036 1.587772 1.515059 1.409908 2.108039 1.794834 1.208916 1.244850 1.717565 1.682099 1.610196 1.701074 1.509257 1.603462 1.450141 1.789621 1.631410 1.447849 1.833578 1.593322 1.392291 1.636969 1.600948 1.607100 1.766179 1.499466 1.634562 1.636660 1.870610 1.779471 2.179680 1.874803 1.755460 1.893217 2.299629 2.077188 2.165778 1.718836 1.899257 2.265539 2.036697 1.620078 2.250807 1.714309 2.098228 2.339174 2.628135 2.314235 2.198009 2.384669 2.860422 3.111516 2.370569 2.306652 2.827960 2.548953 2.466679 1.988129 2.165477 2.320460 2.571899 2.490258 2.416754 2.152716 2.314816 2.856497 2.516230 2.779473 2.339768 2.406458 2.423991 2.735357 3.871706 2.800819 2.881029 3.162788 2.915273 2.759872 3.153113 3.058332 2.969992 2.899262 3.069127 2.981534 2.985404 2.748937 2.508222 2.586000 2.743624 2.719389 2.719166 2.726907 3.766055 2.720519 3.921099 3.016131 2.947120 4.099709 4.855676 4.856036 5.363592 57.411199 57.410371 57.404450 57.410302 57.411355 57.406503 57.407243 57.390771 57.392279 57.397474 57.399205 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178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 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0.87294 0.82460 0.12865 0.12954 0.19146 1.17439 0.81405 0.75690 0.55268 0.95330 0.91603 0.74167 0.13266 0.09338 0.21067 1.17439 0.81402 0.75562 0.56988 0.90904 0.96135 0.73982 0.07517 0.15812 0.21166 1.17438 0.81407 0.75509 0.54416 0.93178 0.86213 0.82027 0.13469 0.12493 0.19601 1.17438 0.81405 0.75396 0.55762 0.90336 0.88546 0.82542 0.06801 0.19796 0.19952 1.17431 0.81426 0.76119 0.28253 0.81605 0.89714 0.88449 -0.00881 -0.06979 0.05845 1.17436 0.81469 0.77230 0.35786 0.92556 0.82479 0.81005 0.15620 0.14781 0.14310 0.49590 0.19475 0.51369 0.25071 0.51392 0.21082 0.51380 0.24399 0.51405 0.20745 0.50651 0.20595 0.50651 0.20694 0.51218 0.23309 0.51211 0.23263 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 O O O N N N C C C C C C C C C C C C C H H H H H H H H H -0.225722 -0.224256 -0.173062 -0.505748 0.018744 0.070746 0.484531 0.479235 -0.419237 -0.354431 0.385076 -0.416386 -0.355886 -0.345721 -0.369099 -0.357511 -0.379728 0.390174 -0.126710 0.309350 0.235593 0.275260 0.242210 0.278500 0.287536 0.286548 0.254727 0.255267 0.00000 1.48163179e+00 1.82983650e+00 2.24871733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7659 4.6510 0.5716 6.0117 -183.6835 -99.2258 -108.2848 -2.4398 2.0913 3.8572 -53.2855 31.1722 22.1132 -2.4398 2.0913 3.8572 51.9444 27.0123 1.4183 4.2146 141.3942 28.1988 5.1684 -8.2635 6.5961 11.7315 -15072.7388 -884.9699 -222.2307 363.5546 84.1519 30.5077 -40.5795 3.5949 -50.2861 -2087.9907 -1733.6307 -189.2171 -5.5033 23.0523 40.7433 0 -889.5228889 3.103E-9 2.394E-4 -39.6164344,23.1758051,16.4406293,-1.8139607,1.5548485,2.8677273 C01 [X(C13H9N3O3)] 1.4816318 1.8298365 0.2248717 @ 0.000125986 -0.000136443 0.000072182 -0.000007344 0.000202876 0.000020723 -0.000027451 -0.000171777 0.000470673 -0.000051588 -0.000247418 -0.000026296 0.000062662 -0.000010975 -0.000114199 0.000580405 -0.000381696 0.000340662 -0.000014116 -0.000006320 0.000111384 0.000069359 0.000035555 -0.000056824 -0.000081082 -0.000025793 -0.000004764 0.000094731 0.000127391 -0.000065994 -0.000099549 -0.000142074 0.000038108 0.000107981 -0.000031581 0.000005035 -0.000027894 0.000037453 0.000072528 0.000053330 0.000040592 -0.000018895 -0.000094767 0.000049256 0.000017282 -0.000260595 0.000098311 0.000012436 -0.000160045 0.000130071 0.000035071 0.000814585 -0.000357780 -0.000039715 -0.001176287 0.000818319 -0.000832920 0.000008613 0.000034573 -0.000047506 0.000022098 -0.000004139 0.000018619 -0.000031824 -0.000011201 0.000006922 -0.000003169 -0.000005488 -0.000015690 0.000045501 -0.000009052 -0.000014116 0.000013886 -0.000012420 0.000010566 0.000006163 0.000005072 -0.000012336 0.000016346 0.000002267 0.000010412 0.000014065 -0.000027579 0.000006653 246.15739999999988 AuxInfo=1/0/N:16,17,12,13,9,10,14,15,19,18,8,7,11,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:28O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s2;;s4;s4;s7;s7;s5;s8;s8;s9s11;s10s11;s12;s13;s6s16s17;s3s6;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000044227 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H9N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15739999999988 0 1 AuxInfo=1/0/N:16,17,12,13,9,10,14,15,19,18,8,7,11,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:28O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s2;;s4;s4;s7;s7;s5;s8;s8;s9s11;s10s11;s12;s13;s6s16s17;s3s6;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30301.inp" -scrdir="/scratch/" chk=000044227-Freq.chk nprocshared=8 mem=31GB #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 000044227 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001180 0.000241 0.058145 0.020958 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.427051e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.7939547854 208 492 208 66 66 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 28 28 28 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 0 246.15739999999988 AuxInfo=1/0/N:16,17,12,13,9,10,14,15,19,18,8,7,11,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:28O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s2;;s4;s4;s7;s7;s5;s8;s8;s9s11;s10s11;s12;s13;s6s16s17;s3s6;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286457 0.000000 13.766207 12.815623 0.000000 6.396434 6.418481 8.080784 0.000000 1.296441 1.296233 12.701298 5.693533 0.000000 11.445666 10.648335 2.429840 5.650995 10.427496 0.000000 5.036615 5.035700 9.070969 1.401444 4.293522 6.661505 0.000000 7.557168 7.260647 6.663061 1.419225 6.716591 4.233277 2.547901 0.000000 4.175720 4.801008 10.400015 2.428128 3.769221 7.978618 1.429877 3.783836 0.000000 4.808193 4.181074 9.002416 2.487645 3.775839 6.689611 1.428622 3.097308 2.460712 0.000000 2.372686 2.373273 11.409073 4.225382 1.468276 9.087978 2.825250 5.268847 2.428218 2.436064 0.000000 8.768939 8.535626 6.062198 2.440958 7.970300 3.713740 3.746163 1.422110 4.851538 4.372745 6.515586 0.000000 7.783305 7.165856 6.064286 2.494173 6.815551 3.718092 3.137375 1.422115 4.460450 3.171733 5.458513 2.447232 0.000000 2.776172 3.653414 11.489695 3.719254 2.490501 9.094042 2.462390 4.993110 1.400177 2.838833 1.415421 6.139270 5.465476 0.000000 3.653215 2.779306 10.240156 3.755391 2.491211 7.985139 2.455817 4.492428 2.826635 1.402221 1.414654 5.767009 4.472014 2.463135 0.000000 9.978058 9.548177 4.696188 3.737462 9.099015 2.433893 4.970449 2.459941 6.164687 5.377175 7.667067 1.405204 2.828255 7.414279 6.772320 0.000000 9.119417 8.338411 4.695160 3.769615 8.100560 2.434178 4.524802 2.454838 5.859756 4.447020 6.785812 2.818779 1.405879 6.863571 5.701656 2.450458 0.000000 10.146120 9.468817 3.812680 4.268250 9.166900 1.382856 5.297572 2.850429 6.603109 5.416595 7.794603 2.449873 2.455776 7.739282 6.753178 1.421287 1.421295 0.000000 12.593312 11.711319 1.222086 6.858744 11.548804 1.207803 7.857236 5.440980 9.181687 7.829224 10.234583 4.870769 4.874344 10.282594 9.093489 3.530254 3.530491 2.590611 0.000000 6.704971 7.027976 8.532484 1.022237 6.168932 6.125237 2.059144 2.074097 2.553341 3.354374 4.726450 2.603909 3.329936 3.942305 4.501026 3.983597 4.491717 4.766573 7.320252 0.000000 4.832763 5.772115 10.660104 2.644765 4.651209 8.236569 2.188638 4.038607 1.096665 3.454551 3.423397 4.902551 4.909908 2.163279 3.923277 6.261594 6.267588 6.860117 9.441352 2.340310 0.000000 5.770376 4.828310 8.121913 2.752232 4.648541 5.883952 2.192052 2.838123 3.455204 1.092451 3.423411 4.036206 2.624374 3.930405 2.159475 4.820750 3.707443 4.692433 6.978649 3.729772 4.364229 0.000000 8.876135 8.856243 6.834935 2.658332 8.186479 4.595592 3.980419 2.183924 4.865891 4.811746 6.735315 1.096407 3.442967 6.193935 6.150949 2.165108 3.915100 3.439550 5.688662 2.429353 4.739832 4.641896 0.000000 7.081192 6.378435 6.827597 2.753053 6.087038 4.592298 2.919460 2.187819 4.160095 2.699761 4.812648 3.443308 1.093255 4.965081 3.819704 3.920354 2.161187 3.439186 5.683970 3.682538 4.755013 2.258692 4.355061 0.000000 2.431878 3.977650 12.498895 4.607741 2.690483 10.092503 3.462290 5.942286 2.181524 3.931513 2.169932 7.027659 6.474955 1.093023 3.444299 8.341222 7.879175 8.728332 11.287376 4.658361 2.514593 5.022944 6.986220 5.975674 0.000000 3.975977 2.433447 10.421277 4.660468 2.689082 8.285410 3.455265 5.195473 3.919426 2.179655 2.167589 6.450273 4.963949 3.443314 1.093287 7.320737 6.041863 7.150331 9.327338 5.476938 5.016080 2.505367 6.917586 4.255669 4.329829 0.000000 10.908911 10.531757 4.538492 4.613795 10.059901 2.670400 5.897704 3.452043 7.024874 6.366426 8.622153 2.174348 3.922477 8.308408 7.758970 1.094234 3.441093 2.178547 3.513377 4.695341 7.028024 5.820672 2.496499 5.014434 9.199474 8.313938 0.000000 9.489093 8.527305 4.534315 4.661069 8.418955 2.668749 5.226793 3.446579 6.547823 4.940758 7.201039 3.913065 2.171771 7.425817 6.052427 3.440242 1.094393 2.177290 3.511565 5.447162 7.037029 4.140053 5.009415 2.487812 8.449079 6.242200 4.342367 0.000000 C13H9N3O3 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 0 246.15739999999988 AuxInfo=1/0/N:16,17,12,13,9,10,14,15,19,18,8,7,11,6,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.2,17.1,18.1,19.1/rA:28O1O1O1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s2;;s4;s4;s7;s7;s5;s8;s8;s9s11;s10s11;s12;s13;s6s16s17;s3s6;s4;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3371374 0.1143922 0.1067975 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7187 LenP2D= 23778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.77D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -889.114241178014 -889.246553883376 -0.132312705362 -889.355575607463 -0.109021724087 -887.975824895483 1.379750711981 -889.367864988468 -1.392040092986 -889.504800042773 -0.136935054305 -889.501612128480 0.003187914293 -889.491357876768 0.010254251712 -889.521948113242 -0.030590236473 -889.522854506377 -0.000906393135 -889.522902739205 -0.000048232828 -889.522905883008 -0.000003143803 -889.522923606411 -0.000017723403 -889.522920743310 0.000002863101 -889.522923993638 -0.000003250329 -889.522923880702 0.000000112937 -889.522924028811 -0.000000148110 -889.522924096682 -0.000000067871 -889.522924098515 -0.000000001833 -889.522924098550 -0.000000000035 -889.522924098582 -0.000000000033 -889.522924099 21 8.853715562785e+02 -4.476349021306e+03 1.500660586144e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953926. IVT= 151650 IEndB= 151650 NGot= 4160749568 MDV= 3924360203 LenX= 3924360203 LenY= 3924316498 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 4160749076 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810842. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.08D-14 1.15D-09 XBig12= 2.03D+03 3.74D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.08D-14 1.15D-09 XBig12= 5.03D+02 5.42D+00. 84 vectors produced by pass 2 Test12= 1.08D-14 1.15D-09 XBig12= 2.02D+00 1.46D-01. 84 vectors produced by pass 3 Test12= 1.08D-14 1.15D-09 XBig12= 2.38D-03 7.81D-03. 78 vectors produced by pass 4 Test12= 1.08D-14 1.15D-09 XBig12= 8.95D-07 9.26D-05. 20 vectors produced by pass 5 Test12= 1.08D-14 1.15D-09 XBig12= 1.03D-10 1.14D-06. 2 vectors produced by pass 6 Test12= 1.08D-14 1.15D-09 XBig12= 1.55D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 436 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.574 2.486 164.377 8.602 -1.179 76.974 907.285 2.802 412.833 28.873 9.588 131.037 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1206.900S 2017-05-11T11:10:21.000+02:00 -18.81774 -18.78878 -18.78874 -14.20072 -14.06929 -14.05757 -10.05037 -9.99433 -9.99336 -9.98651 -9.97065 -9.94338 -9.94310 -9.94273 -9.94262 -9.94221 -9.94104 -9.94053 -9.93805 -1.09641 -1.01490 -0.94087 -0.91234 -0.90721 -0.82097 -0.80601 -0.75021 -0.72327 -0.71563 -0.71297 -0.65765 -0.62346 -0.59718 -0.58546 -0.55383 -0.54240 -0.51864 -0.51597 -0.48278 -0.45885 -0.45634 -0.44701 -0.43592 -0.43072 -0.42884 -0.42528 -0.41740 -0.41389 -0.40998 -0.40761 -0.39690 -0.38724 -0.37869 -0.36484 -0.34648 -0.33748 -0.32916 -0.29416 -0.26754 -0.26515 -0.26299 -0.25522 -0.24795 -0.24620 -0.22845 -0.20272 -0.12949 -0.07941 -0.07386 -0.06998 -0.03772 -0.00592 0.01235 0.03034 0.03781 0.05780 0.07088 0.07563 0.08713 0.09409 0.10800 0.11430 0.12022 0.12733 0.13543 0.14138 0.14506 0.14743 0.16124 0.17275 0.18135 0.18797 0.19859 0.21177 0.22191 0.22726 0.22947 0.24029 0.25060 0.26137 0.26411 0.28087 0.28625 0.29218 0.29809 0.30443 0.31215 0.31371 0.32141 0.32682 0.33612 0.34066 0.34234 0.34367 0.35275 0.35492 0.36397 0.37099 0.37605 0.38564 0.38946 0.39138 0.40246 0.40546 0.41951 0.42627 0.42965 0.44350 0.45830 0.46329 0.47931 0.49197 0.51580 0.52843 0.53836 0.54498 0.56084 0.57161 0.58266 0.58955 0.59417 0.59952 0.60974 0.61688 0.62521 0.63219 0.64350 0.67631 0.68147 0.69029 0.69781 0.71831 0.74144 0.75429 0.78083 0.80412 0.81838 0.83430 0.86105 0.86897 0.88219 0.89125 0.90067 0.90706 0.91670 0.93570 0.94085 0.95702 0.95857 0.99950 1.01361 1.02697 1.04149 1.11156 1.14472 1.17000 1.18985 1.20366 1.23862 1.29816 1.31251 1.33864 1.37431 1.43455 1.44885 1.50733 1.54903 1.60912 1.75058 22.23296 22.27973 22.34736 22.49267 22.51412 22.53923 22.54054 22.58825 22.59197 22.66189 22.68556 22.73777 22.74151 31.35469 31.46499 31.51267 41.45391 41.45877 41.56489 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 O O O N N N C C C C C C C C C C C C C H H H H H H H H H -0.225725 -0.224235 -0.173063 -0.505655 0.018762 0.070745 0.484503 0.479048 -0.419262 -0.354456 0.385042 -0.416294 -0.355828 -0.345794 -0.369078 -0.357478 -0.379726 0.390156 -0.126677 0.309353 0.235635 0.275299 0.242184 0.278452 0.287569 0.286573 0.254711 0.255237 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N C C C C C C C C C C C C C -0.225725 -0.224235 -0.173063 -0.196302 0.018762 0.070745 0.484503 0.479048 -0.183627 -0.079157 0.385042 -0.174110 -0.077376 -0.058225 -0.082505 -0.102767 -0.124489 0.390156 -0.126677 0.00000 -1.44721494e+00 1.87031510e+00 4.66558263e-02 4.47574288e+02 2.48601718e+00 1.64377020e+02 8.60169234e+00 -1.17924723e+00 7.69742587e+01 -37.8653 0.0007 0.0008 0.0009 1.3215 4.5459 10.2301 27.6885 39.3071 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -37.8608 27.4068 39.2746 51.1137 72.3087 94.1562 123.3448 165.2099 200.7180 239.9892 274.2632 319.6979 365.0318 379.9078 410.1763 413.6704 422.9402 468.0779 481.9242 487.4045 488.8282 512.8091 517.5596 553.9493 620.7923 625.1340 654.3741 663.1465 698.2763 722.3200 730.2899 770.6394 808.8298 815.6248 832.0901 837.0173 859.7343 870.0360 951.1599 962.5220 980.5153 992.5293 994.6641 998.7886 1098.2139 1099.4964 1112.0840 1123.1132 1178.8983 1188.7731 1226.8820 1231.9970 1269.5698 1305.1323 1312.1777 1347.5715 1354.4995 1390.0996 1430.2264 1445.1263 1450.0562 1487.5219 1511.4024 1543.2748 1576.0905 1594.2129 1614.8633 1628.4037 2388.2740 3128.7360 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