Gaussian 09 GINC-KIMIK2019 CBGUSER 000281781 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.13019999999983 0 1 AuxInfo=1/0/N:17,14,16,20,11,18,15,13,12,19,10,9,8,7,1,6,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1O1O1O1NNNN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s2s3;s4s5;;;;s1s11;s7s12;s11;s8s14;s13s15;s11;s17;s6s9s18;s10s18;s14;s16;s17;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26447.inp" -scrdir="/scratch/" chk=000281781.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281781 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 6 7 8 9 9 9 10 11 11 11 12 13 14 14 15 16 17 17 18 18 12 24 7 7 8 8 19 13 15 19 25 26 20 12 14 17 13 16 15 21 16 22 18 23 19 20 1.3414 1.0076 1.2184 1.2122 1.2188 1.216 1.2188 1.4799 1.4776 1.3831 1.0059 1.0122 1.1559 1.4256 1.3922 1.4684 1.4197 1.4003 1.4094 1.1013 1.3993 1.107 1.3467 1.1052 1.5131 1.4271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 2 2 3 4 4 5 19 19 25 12 12 14 1 1 11 7 7 12 11 11 15 8 8 14 13 13 15 11 11 18 17 17 19 6 6 9 1 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 24 3 13 13 5 15 15 25 26 26 14 17 17 11 13 13 12 16 16 15 21 21 14 16 16 15 22 22 18 23 23 19 20 20 9 18 18 113.8872 126.1124 116.195 117.6922 125.7726 116.8846 117.3427 124.1538 119.3307 116.5111 119.0265 121.7021 119.2656 123.8721 115.8365 120.2845 121.1299 118.9926 119.8774 120.1911 120.7956 119.0118 119.0433 119.6716 121.2851 119.3264 120.0003 120.673 124.7353 115.238 120.0259 118.4074 123.6075 117.9841 121.5289 121.2984 117.1661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 10 10 20 20 18 18 1 1 -1 -2 180.5075 estimate D2E/DX2|estimate D2E/DX2 179.8735 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 24 24 2 2 3 3 4 4 5 5 25 25 26 26 14 14 17 17 12 12 17 17 12 12 14 14 1 1 11 11 7 7 12 12 11 11 21 21 8 8 14 14 11 11 23 23 17 17 20 20 1 1 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 12 12 13 13 13 13 15 15 15 15 19 19 19 19 12 12 12 12 14 14 14 14 17 17 17 17 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 11 13 12 16 12 16 14 16 14 16 6 18 6 18 1 13 1 13 15 21 15 21 18 23 18 23 7 16 7 16 15 22 15 22 8 16 8 16 13 22 13 22 19 20 19 20 6 9 6 9 0.6837 179.7301 178.633 -1.2574 -1.5798 178.5298 -0.1369 179.8529 179.8071 -0.2031 179.68 0.6051 -1.1147 179.8105 178.3372 -0.6689 -0.7817 -179.7878 1.03 -179.4121 -179.8293 -0.2714 -66.7842 113.5244 114.0989 -65.5924 0.8421 -179.2684 179.9252 -0.1853 -179.4384 0.3818 0.6698 -179.5101 179.4346 -0.555 -0.1311 179.8793 179.6987 -0.1202 -0.3118 179.8693 178.2288 -1.3987 -2.0937 178.2788 -28.4668 150.6103 151.1818 -29.7411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 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 26 26 26 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= 46798 LenC2= 7535 LenP2D= 24970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.92D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00533 0.00614 0.00667 0.01024 0.01573 0.01632 0.01645 0.01759 0.01852 0.01926 0.01998 0.02047 0.02095 0.02129 0.02201 0.02385 0.02649 0.03655 0.04673 0.07040 0.09111 0.09845 0.10271 0.15128 0.15547 0.15869 0.15994 0.16023 0.16363 0.20538 0.23079 0.23375 0.23886 0.24514 0.24778 0.24850 0.24989 0.25026 0.25055 0.25129 0.25564 0.26363 0.26886 0.29834 0.32860 0.33162 0.33533 0.33769 0.34956 0.37733 0.38749 0.39874 0.41606 0.43241 0.44646 0.45423 0.45624 0.45856 0.46747 0.48136 0.48560 0.53189 0.55085 0.65581 0.79333 0.90988 0.96084 0.96377 0.98381 1.27068 3.54335 RFO step: Lambda=-2.45939686D-07. 1 2 0.00103104 0.00000078 0.00000054 0.00000038 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 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 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 2.58054 1.88073 2.43839 2.42488 2.43815 2.43683 2.38983 2.81441 2.80046 2.59996 1.92718 1.92698 2.27400 2.73328 2.69358 2.76595 2.70081 2.64092 2.64684 2.06846 2.66209 2.06587 2.60744 2.08387 2.89811 2.69752 2.04131 2.18755 2.03312 2.06134 2.17608 2.05462 2.05248 2.14787 2.05783 2.07747 2.05289 2.23612 1.99329 2.20468 2.00540 2.06883 2.09933 2.03759 2.14627 2.12288 2.09422 2.06609 2.08416 2.07953 2.11943 2.05519 2.11680 2.11119 2.37027 1.98561 1.92709 2.01967 2.20959 2.05315 2.15098 2.10586 2.02635 3.21422 3.13395 -0.33778 2.90513 2.37240 -0.77066 -0.81864 2.32148 -0.00190 3.12852 3.13942 -0.01335 -3.13707 0.00467 -0.00184 3.13990 -3.00012 0.03686 0.09325 3.13023 -0.02044 3.12105 -3.12044 0.02105 0.28771 -2.87945 -2.90072 0.21530 -0.14079 3.00237 3.09370 -0.04633 -3.10422 0.04028 0.03587 -3.10282 3.14080 0.01065 -0.00069 -3.13085 3.13570 -0.00879 -0.01730 3.12140 -3.13848 0.04640 0.02808 -3.07022 0.00173 -3.14001 3.10410 -0.03765 -0.00001 -0.00002 0.00015 -0.00004 0.00001 -0.00003 -0.00005 -0.00024 -0.00009 0.00002 0.00001 0.00003 -0.00004 0.00011 -0.00002 0.00003 -0.00004 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00012 -0.00002 0.00003 0.00001 0.00006 0.00004 0.00005 -0.00009 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00017 -0.00012 0.00020 -0.00020 0.00000 -0.00012 0.00009 0.00002 0.00004 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00015 -0.00004 -0.00011 -0.00004 0.00008 -0.00004 0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00003 0.00001 -0.00001 -0.00010 -0.00006 0.00009 -0.00006 -0.00002 -0.00005 -0.00002 0.00005 0.00009 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00012 0.00002 0.00020 -0.00003 0.00017 -0.00010 0.00005 0.00006 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00006 0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00003 -0.00004 -0.00003 0.00007 -0.00004 -0.00002 0.00006 0.00017 -0.00016 0.00001 -0.00005 0.00018 -0.00013 0.00002 -0.00005 0.00003 -0.00016 0.00017 0.00045 0.00045 -0.00026 -0.00032 -0.00019 -0.00026 -0.00002 0.00009 -0.00008 0.00002 0.00070 0.00067 0.00009 0.00006 0.00005 0.00005 0.00033 0.00032 0.00010 0.00001 -0.00013 -0.00023 -0.00136 -0.00072 -0.00109 -0.00046 -0.00016 -0.00009 -0.00017 -0.00010 0.00006 -0.00001 0.00000 -0.00008 -0.00011 -0.00021 -0.00001 -0.00012 0.00005 0.00013 0.00016 0.00023 0.00054 0.00032 -0.00008 -0.00030 0.00015 0.00018 0.00035 0.00038 -0.00003 0.00004 0.00018 -0.00002 0.00003 -0.00003 -0.00004 -0.00023 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00005 -0.00001 -0.00001 0.00008 0.00003 0.00001 0.00001 -0.00004 0.00001 0.00005 0.00001 0.00006 -0.00003 0.00018 -0.00007 0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00003 -0.00002 -0.00008 0.00007 0.00001 -0.00002 0.00010 -0.00008 0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00008 -0.00007 -0.00001 0.00007 0.00000 -0.00007 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00005 -0.00021 0.00042 0.00050 -0.00028 -0.00021 -0.00039 -0.00032 -0.00005 -0.00007 0.00001 -0.00002 -0.00028 -0.00027 -0.00013 -0.00013 0.00005 -0.00002 0.00005 -0.00003 0.00009 0.00002 0.00009 0.00002 -0.00019 -0.00025 -0.00020 -0.00026 -0.00007 -0.00015 0.00000 -0.00007 0.00003 0.00003 0.00010 0.00010 -0.00009 -0.00006 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00013 -0.00032 -0.00007 -0.00027 -0.00044 -0.00044 -0.00027 -0.00027 -0.00013 -0.00002 0.00027 -0.00008 0.00002 -0.00009 -0.00006 -0.00018 0.00007 -0.00004 -0.00001 -0.00001 0.00002 0.00005 -0.00003 -0.00007 0.00009 0.00005 -0.00002 0.00001 -0.00006 0.00000 -0.00007 0.00003 0.00026 -0.00005 0.00034 -0.00016 0.00007 0.00009 0.00003 -0.00004 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00006 0.00015 -0.00009 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00004 -0.00009 0.00005 0.00024 -0.00016 -0.00007 -0.00007 0.00018 -0.00010 0.00005 -0.00005 0.00000 -0.00020 -0.00004 0.00087 0.00094 -0.00054 -0.00053 -0.00059 -0.00058 -0.00006 0.00001 -0.00008 0.00000 0.00042 0.00039 -0.00004 -0.00006 0.00010 0.00003 0.00037 0.00030 0.00019 0.00003 -0.00004 -0.00021 -0.00155 -0.00098 -0.00129 -0.00071 -0.00023 -0.00024 -0.00016 -0.00017 0.00009 0.00002 0.00010 0.00003 -0.00019 -0.00027 -0.00003 -0.00011 0.00004 0.00012 0.00012 0.00020 0.00041 0.00000 -0.00015 -0.00056 -0.00029 -0.00026 0.00009 0.00011 2.58041 1.88071 2.43866 2.42481 2.43817 2.43675 2.38977 2.81422 2.80053 2.59992 1.92717 1.92697 2.27402 2.73333 2.69356 2.76588 2.70090 2.64097 2.64682 2.06846 2.66203 2.06588 2.60737 2.08390 2.89837 2.69747 2.04165 2.18738 2.03319 2.06143 2.17611 2.05458 2.05249 2.14783 2.05787 2.07746 2.05289 2.23612 1.99329 2.20466 2.00541 2.06884 2.09926 2.03774 2.14618 2.12287 2.09422 2.06609 2.08414 2.07952 2.11947 2.05523 2.11671 2.11124 2.37050 1.98545 1.92702 2.01960 2.20978 2.05306 2.15102 2.10581 2.02635 3.21402 3.13391 -0.33691 2.90607 2.37186 -0.77119 -0.81923 2.32090 -0.00196 3.12854 3.13934 -0.01335 -3.13665 0.00507 -0.00188 3.13984 -3.00002 0.03688 0.09362 3.13052 -0.02025 3.12108 -3.12048 0.02085 0.28616 -2.88042 -2.90201 0.21459 -0.14102 3.00212 3.09354 -0.04650 -3.10412 0.04030 0.03597 -3.10279 3.14061 0.01037 -0.00072 -3.13096 3.13574 -0.00867 -0.01718 3.12159 -3.13807 0.04640 0.02793 -3.07078 0.00144 -3.14028 3.10418 -0.03753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000243 0.000055 0.006106 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.558976e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 5 6 7 8 9 9 9 10 11 11 11 12 13 14 14 15 16 17 17 18 18 12 24 7 7 8 8 19 13 15 19 25 26 20 12 14 17 13 16 15 21 16 22 18 23 19 20 1.3656 0.9952 1.2903 1.2832 1.2902 1.2895 1.2646 1.4893 1.4819 1.3758 1.0198 1.0197 1.2033 1.4464 1.4254 1.4637 1.4292 1.3975 1.4006 1.0946 1.4087 1.0932 1.3798 1.1027 1.5336 1.4275 -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 = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 2 2 3 4 4 5 19 19 25 12 12 14 1 1 11 7 7 12 11 11 15 8 8 14 13 13 15 11 11 18 17 17 19 6 6 9 1 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 24 3 13 13 5 15 15 25 26 26 14 17 17 11 13 13 12 16 16 15 21 21 14 16 16 15 22 22 18 23 23 19 20 20 9 18 18 116.9585 125.3372 116.4892 118.1058 124.6803 117.7211 117.5986 123.0637 117.9052 119.03 117.6219 128.12 114.2072 126.3191 114.9012 118.535 120.2825 116.7452 122.9723 121.632 119.9897 118.3783 119.4138 119.1484 121.4346 117.7538 121.2836 120.9624 135.8064 113.767 110.4139 115.7188 126.6003 117.6371 123.242 120.6569 116.1012 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 10 20 18 1 -1 184.1614 -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 24 24 2 2 3 3 4 4 5 5 25 25 26 26 14 14 17 17 12 12 17 17 12 12 14 14 1 1 11 11 7 7 12 12 11 11 21 21 8 8 14 14 11 11 23 23 17 17 20 1 1 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 12 12 13 13 13 13 15 15 15 15 19 19 19 19 12 12 12 12 14 14 14 14 17 17 17 17 13 13 13 13 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 11 13 12 16 12 16 14 16 14 16 6 18 6 18 1 13 1 13 15 21 15 21 18 23 18 23 7 16 7 16 15 22 15 22 8 16 8 16 13 22 13 22 19 20 19 20 6 9 6 -19.3534 166.4517 135.9286 -44.1554 -46.9049 133.0111 -0.1088 179.2511 179.8752 -0.7648 -179.7411 0.2676 -0.1057 179.9031 -171.8942 2.1117 5.3429 179.3488 -1.1709 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85934 0.95552 0.88912 1.06399 1.13324 1.26773 0.24158 0.30400 0.47125 1.13260 0.85893 0.98220 0.90667 0.93077 1.36856 1.05210 0.17068 0.42473 0.34780 1.13263 0.85885 0.98805 0.90282 1.24950 1.05006 1.04500 0.32719 0.22958 0.34438 1.13259 0.85893 0.98257 0.90354 1.24001 1.06444 1.04692 0.35379 0.24592 0.34770 1.13260 0.85892 0.98368 0.90555 0.93222 1.37535 1.04180 0.16788 0.42503 0.34128 1.13245 0.85924 0.97301 0.83871 1.29324 1.04003 1.07526 0.42253 0.36045 0.21099 1.15947 0.83053 0.90011 0.55002 0.98673 1.00868 0.99700 0.09891 0.15414 0.28338 1.15948 0.83052 0.90033 0.55455 0.98674 1.01549 0.98764 0.09566 0.16038 0.28106 1.15911 0.83130 0.82706 0.72460 0.98623 1.16742 0.99764 0.22266 0.51120 0.19892 1.16040 0.82958 0.95225 0.75716 0.82363 0.83466 1.06906 0.18670 0.19378 0.13980 1.17421 0.81391 0.74534 0.40591 0.90529 0.91206 0.83809 -0.13868 -0.23328 0.22615 1.17440 0.81375 0.77673 0.33685 0.91549 0.83678 0.79936 0.09530 0.09465 0.17686 1.17427 0.81386 0.75713 0.38488 0.89373 0.84302 0.87201 -0.14474 -0.09134 0.21906 1.17437 0.81391 0.75310 0.60388 0.91284 0.95988 0.74519 0.18699 0.19910 0.19253 1.17431 0.81393 0.76242 0.35938 0.90323 0.83122 0.86950 -0.22594 -0.12437 0.20279 1.17436 0.81390 0.75300 0.63340 0.98063 0.90659 0.73207 0.16606 0.19989 0.17934 1.17439 0.81387 0.75286 0.61052 0.91771 0.73960 0.94491 0.03868 0.20452 0.17279 1.17432 0.81397 0.75909 0.37761 0.93253 0.82879 0.87245 -0.06506 0.21242 -0.10015 1.17447 0.81403 0.79236 0.21602 0.89134 0.76195 0.86323 0.13655 0.15206 0.04739 1.17449 0.81355 0.77687 0.32115 0.81483 0.82540 0.94660 0.24654 0.20147 0.15880 0.50151 0.19712 0.49037 0.17389 0.50033 0.19759 0.46531 0.14563 0.49499 0.15982 0.48877 0.15943 -6.9505 -1.6634 -0.7060 7.1816 -110.6851 -136.6535 -119.1294 4.9111 -11.5834 -4.9941 11.4709 -14.4975 3.0266 4.9111 -11.5834 -4.9941 -192.6296 -6.2219 -13.0432 -67.9569 -23.2662 62.5998 34.7757 -17.8560 -3.6031 -0.6091 -4476.4532 -2503.4046 -644.5652 272.5593 -399.5362 138.5910 -168.2750 25.2594 -139.8978 -1406.1341 -1010.9252 -437.2280 -83.5670 14.2692 69.9952 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 0 272.13019999999983 AuxInfo=1/0/N:17,14,16,20,11,18,15,13,12,19,10,9,8,7,1,6,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1O1O1O1NNNN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s2s3;s4s5;;;;s1s11;s7s12;s11;s8s14;s13s15;s11;s17;s6s9s18;s10s18;s14;s16;s17;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.816751 0.000000 2.769060 2.286242 0.000000 6.392756 6.396298 7.012215 0.000000 6.341719 5.023975 6.081247 2.284917 0.000000 5.663742 8.847274 8.170372 6.576174 8.236888 0.000000 2.761318 1.290341 1.283193 6.084893 5.053042 7.905347 0.000000 5.665630 5.181572 5.929044 1.290214 1.289517 6.970916 4.950468 0.000000 5.552878 9.244318 8.120000 8.385484 9.722563 2.323757 8.181332 8.530124 0.000000 3.132919 6.869174 5.267210 8.312831 8.852484 4.792208 5.718235 7.934565 3.471976 0.000000 2.509279 4.766794 4.347364 4.196413 4.839005 4.203664 3.844078 3.813674 5.079344 4.195921 0.000000 1.365565 3.558705 2.969366 5.040321 5.047282 5.374639 2.531285 4.313943 5.795477 3.985614 1.446388 0.000000 2.356040 2.365871 2.380187 4.776858 4.162922 6.645048 1.489320 3.760539 7.212545 5.266024 2.471769 1.429207 0.000000 3.749704 4.985940 5.015005 2.771084 3.638783 4.742374 4.278852 2.489329 6.086719 5.581909 1.425383 2.456718 2.790366 0.000000 4.185374 4.212385 4.674832 2.374789 2.372684 6.140816 3.749072 1.481941 7.428282 6.526889 2.467321 2.832076 2.402304 1.400650 0.000000 3.664542 2.842445 3.489867 3.645749 2.766919 6.994396 2.458541 2.492848 7.943822 6.420139 2.882942 2.483889 1.397512 2.450380 1.408716 0.000000 3.160889 6.110740 5.475068 4.970992 6.059286 2.781555 5.143327 4.907833 3.693050 3.650882 1.463679 2.616896 3.871816 2.425902 3.742468 4.337693 0.000000 3.372854 6.878248 5.904256 6.327412 7.392327 2.434984 5.823002 6.263719 2.470128 2.629073 2.634812 3.363878 4.763757 3.777561 5.048618 5.478611 1.379799 0.000000 4.873035 8.352756 7.437629 7.028484 8.424604 1.264642 7.332518 7.211073 1.375840 3.573198 3.917537 4.841409 6.215478 4.799076 6.169156 6.799935 2.468275 1.533614 0.000000 2.921457 6.699717 5.365736 7.327125 8.074695 3.687997 5.568188 7.064742 2.801629 1.203348 3.283126 3.430091 4.823380 4.628687 5.712641 5.820280 2.508025 1.427466 2.533895 0.000000 4.673621 6.048287 6.091045 2.406119 3.948011 4.311076 5.372328 2.668911 5.994206 6.097977 2.188500 3.457809 3.884364 1.094581 2.148787 3.426254 2.601711 3.941623 4.642462 5.033036 0.000000 4.527455 2.622369 3.746144 3.995916 2.450378 8.068235 2.665341 2.716516 9.033719 7.387358 3.976084 3.474667 2.175966 3.441795 2.182707 1.093214 5.429661 6.566638 7.892921 6.856699 4.324410 0.000000 4.207505 6.865602 6.438149 4.600141 6.059761 2.226511 5.989117 4.817663 3.822638 4.594068 2.158556 3.518108 4.615317 2.521514 3.917322 4.804739 1.102735 2.044824 2.455003 3.403683 2.220643 5.865118 0.000000 0.995238 4.806563 3.572892 6.849695 7.063215 5.076127 3.727518 6.267038 4.676627 2.169572 2.709515 2.021760 3.248483 4.101282 4.795812 4.481538 2.875267 2.692560 4.145737 1.992205 4.878530 5.411696 3.960757 0.000000 5.287486 9.078542 7.780244 8.893397 10.042610 3.248116 7.982330 8.906256 1.019820 2.772060 5.268955 5.747077 7.168725 6.427508 7.699360 8.047280 4.019631 2.658807 2.112809 2.431271 6.492516 9.119333 4.395633 4.335744 0.000000 6.554239 10.217964 9.134502 8.990357 10.472078 2.551132 9.171405 9.246403 1.019714 4.439604 5.950934 6.754831 8.163420 6.854693 8.227442 8.831814 4.518642 3.403041 2.060571 3.820570 6.639401 9.924756 4.459376 5.686784 1.757593 0.000000 0.4432441 0.2135449 0.1469281 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= 204 204 204 204 204 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 46798 LenC2= 7442 LenP2D= 24545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.36D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 204 204 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.96071054783 -1052.22948554708 0.731225000754 -1050.96483811009 1.264647436994 -1053.18863399785 -2.223795887769 -1053.38897226958 -0.200338271725 -1053.36585952425 0.023112745332 -1053.46067561125 -0.094816087005 -1053.51905305355 -0.058377442300 -1053.51923667898 -0.000183625429 -1053.51967805800 -0.000441379015 -1053.51974919815 -0.000071140154 -1053.51975567224 -0.000006474089 -1053.51975796416 -0.000002291919 -1053.51975891272 -0.000000948559 -1053.51968721795 0.000071694765 -1053.51968392156 0.000003296396 -1053.51968762822 -0.000003706665 -1053.51968759253 0.000000035687 -1053.51968768735 -0.000000094818 -1053.51968769773 -0.000000010377 -1053.51968769982 -0.000000002094 -1053.51968770000 -0.000000000180 -1053.51968770001 -0.000000000009 -1053.51968770003 -0.000000000014 -1053.51968770 24 1.050630014957e+03 -5.406371769766e+03 1.832062559442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73453769e+00 -6.54438249e-01 -2.77749713e-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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.039799959 0.021120512 -0.005995508 0.098949516 -0.008260162 0.020765724 -0.043071401 0.090685038 -0.001671268 -0.051214651 -0.082517126 -0.019007181 0.097964409 0.004622848 0.019709880 -0.011115543 0.009237254 -0.065720245 -0.034281583 -0.064308895 -0.013217728 -0.037804385 0.063356795 -0.000464450 0.005417817 0.001749623 0.001671339 0.014248641 0.024436495 0.087568678 0.004980798 0.001302029 0.002900101 0.009697630 -0.007267621 0.002835005 -0.005603041 -0.020267280 -0.003205306 0.005212398 -0.014602306 -0.003095687 -0.010699332 0.010870818 -0.000643979 0.016088770 0.001015824 0.003355246 0.013655840 -0.003896409 -0.021109368 -0.018607398 0.004654510 0.010947005 -0.003634935 -0.010224884 0.050739105 -0.009840909 -0.023938728 -0.078862681 0.002702960 0.003799796 0.001003480 -0.008339945 0.000301782 -0.001760374 -0.005715196 0.001174078 0.005550331 0.009865312 -0.002116168 0.001739360 0.006244757 -0.001676173 0.012211220 -0.005300570 0.000748349 -0.006242699 0.098949516 0.031791732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.56552578996 -1053.56555759523 -0.000031805270 -1053.56555703912 0.000000556112 -1053.56555770145 -0.000000662335 -1053.56555778639 -0.000000084940 -1053.56555793883 -0.000000152433 -1053.56555794214 -0.000000003318 -1053.56555794233 -0.000000000188 -1053.56555794234 -0.000000000007 -1053.56555794236 -0.000000000021 -1053.56555794237 -0.000000000007 -1053.56555794 11 1.049073659754e+03 -5.339983655542e+03 1.799724093035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.855400 -18.827908 -18.826407 -18.826189 -18.826101 -18.779700 -14.238435 -14.238228 -14.081615 -14.067191 -10.059571 -10.058796 -10.017720 -10.012833 -10.012674 -10.006064 -10.000754 -9.993196 -9.988499 -9.985954 -1.137531 -1.136759 -1.045542 -0.994750 -0.982131 -0.981989 -0.905816 -0.874824 -0.870917 -0.814884 -0.795903 -0.768806 -0.693703 -0.690661 -0.671444 -0.617719 -0.602543 -0.577403 -0.563893 -0.550871 -0.527912 -0.521273 -0.502617 -0.499329 -0.496794 -0.482435 -0.468225 -0.464420 -0.452053 -0.439127 -0.436554 -0.426160 -0.419915 -0.407752 -0.395588 -0.382501 -0.375988 -0.366209 -0.360970 -0.350810 -0.337151 -0.295741 -0.291948 -0.289388 -0.283846 -0.276017 -0.273695 -0.265867 -0.264400 -0.258037 -0.255401 -0.166268 -0.163342 -0.155626 -0.091726 -0.088655 -0.069133 -0.065911 -0.010085 0.013532 0.028099 0.036846 0.045505 0.053177 0.070978 0.082102 0.095076 0.109798 0.116376 0.126521 0.129783 0.131202 0.158731 0.163555 0.168160 0.177195 0.187392 0.192760 0.198734 0.208880 0.223779 0.227100 0.232679 0.239866 0.253162 0.260201 0.269725 0.276211 0.286232 0.290910 0.300394 0.301531 0.316391 0.323888 0.328423 0.333889 0.342501 0.352371 0.355805 0.362397 0.370802 0.388859 0.400047 0.408722 0.413412 0.434565 0.455123 0.460921 0.465711 0.473782 0.475584 0.485228 0.503037 0.504572 0.509245 0.519827 0.529134 0.532250 0.545168 0.554544 0.564583 0.579207 0.581002 0.596426 0.607275 0.614176 0.633626 0.645989 0.653077 0.657437 0.699500 0.707220 0.715208 0.720583 0.741423 0.745893 0.764808 0.767721 0.782353 0.789388 0.801222 0.814701 0.823997 0.852228 0.881137 0.902701 0.919401 0.932859 0.937549 0.979234 0.989202 1.021341 1.032643 1.041229 1.046626 1.071910 1.085205 1.122355 1.146024 1.233712 1.274015 1.290847 1.328526 1.335380 1.363067 1.385018 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13224 0.85945 0.94747 0.89133 1.10365 1.16801 1.20145 0.24440 0.35910 0.43413 1.13279 0.85878 0.99521 0.93144 0.93498 1.35918 0.98169 0.23523 0.44179 0.30607 1.13280 0.85875 0.99818 0.92818 1.21251 0.97756 1.08256 0.37864 0.22418 0.35636 1.13277 0.85880 0.99327 0.92930 1.23723 0.99964 1.04609 0.37615 0.26411 0.35390 1.13278 0.85880 0.99372 0.93046 0.87562 1.31141 1.09474 0.17977 0.42926 0.37892 1.13253 0.85917 0.97535 0.86047 1.29739 1.02829 1.04802 0.45782 0.21497 0.37954 1.15965 0.83052 0.89190 0.65403 0.96740 0.97653 0.96747 0.16586 0.12903 0.24319 1.15965 0.83048 0.89410 0.64248 0.96070 0.98031 0.97120 0.08774 0.16861 0.28484 1.15911 0.83129 0.82580 0.73561 0.97665 1.00015 1.16762 0.20706 0.21380 0.51199 1.16048 0.82955 0.95447 0.80002 0.79384 1.05488 0.84218 0.19882 0.13703 0.22837 1.17428 0.81391 0.74702 0.43374 0.90608 0.87891 0.84241 -0.13192 -0.25295 0.12149 1.17444 0.81378 0.77358 0.38154 0.91070 0.82470 0.78722 0.14100 0.10037 0.13348 1.17431 0.81390 0.76010 0.37504 0.89420 0.83035 0.86872 -0.18976 -0.04432 0.17186 1.17439 0.81387 0.75647 0.62000 0.92463 0.92053 0.76080 0.20210 0.18860 0.19711 1.17432 0.81394 0.76060 0.38033 0.90938 0.83498 0.85235 -0.21897 -0.09546 0.16065 1.17437 0.81391 0.75726 0.61703 0.98811 0.87064 0.75751 0.16873 0.16394 0.18568 1.17443 0.81377 0.75739 0.63614 0.91008 0.97215 0.70432 -0.06301 0.16831 0.19592 1.17429 0.81394 0.74755 0.44125 0.92689 0.84668 0.85293 -0.05322 -0.14620 0.22591 1.17454 0.81403 0.79176 0.21056 0.87291 0.86094 0.74798 0.11631 0.05689 0.16099 1.17457 0.81350 0.78265 0.41835 0.78928 0.95255 0.80168 0.26648 0.12748 0.21464 0.50312 0.19421 0.49707 0.17083 0.50033 0.21906 0.46278 0.16729 0.48709 0.15667 0.48436 0.16077 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 O O O O O O N N N N C C C C C C C C C C H H H H H H -0.341232 -0.177161 -0.149728 -0.191270 -0.185471 -0.253551 0.014413 0.019892 -0.629106 0.000372 0.467029 -0.040803 0.345606 -0.558494 0.427889 -0.497172 -0.269492 0.169971 0.193088 -0.341185 0.302668 0.332098 0.280606 0.369925 0.356240 0.354868 0.00000 -2.56813865e+00 3.60819641e-02 1.10016786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5276 0.0917 0.2796 6.5342 -106.4911 -145.9471 -117.7168 -5.5342 -3.2248 -9.8314 16.8939 -22.5621 5.6682 -5.5342 -3.2248 -9.8314 -238.6904 -27.6105 18.6631 -13.8532 44.7237 20.0610 -6.9924 2.4418 19.3814 -28.6618 -4542.7711 -2683.9814 -513.0339 8.5277 64.6345 169.5883 -535.1508 154.2226 -427.3295 -1651.1807 -1098.5217 -513.3014 -260.5198 95.8475 58.0357 0 -1053.5655579 3.978E-9 6.314E-5 12.5601891,-16.7743928,4.2142037,-4.1145068,-2.3975759,-7.309379 C01 [X(C10H6N4O6)] -2.5681387 0.036082 0.1100168 @ 0.000101054 0.000035878 -0.000029928 0.000107660 -0.000019572 0.000101713 -0.000027588 -0.000057839 -0.000014894 -0.000009122 -0.000010305 0.000009613 -0.000029809 -0.000004989 0.000010469 -0.000000510 0.000038622 0.000035075 -0.000233421 -0.000107320 -0.000134897 -0.000003130 0.000093342 0.000010110 0.000030208 0.000023096 -0.000024482 -0.000014537 -0.000040524 -0.000002512 -0.000004017 -0.000073001 0.000016524 -0.000025351 0.000015077 0.000034370 0.000142660 0.000212285 0.000042484 -0.000069105 0.000070304 0.000000881 0.000103007 -0.000103634 -0.000049496 -0.000052199 -0.000006027 0.000025837 0.000127598 -0.000067950 -0.000079839 -0.000079513 0.000044152 0.000001989 -0.000008637 -0.000089622 -0.000077058 -0.000015548 0.000041081 0.000022655 0.000012948 -0.000013919 -0.000006849 -0.000005091 -0.000001708 -0.000002962 -0.000027898 0.000020634 0.000028674 0.000020006 0.000010931 0.000038787 -0.000006883 0.000005357 0.000034217 -0.000032780 -0.000014352 0.000009516 272.13019999999983 AuxInfo=1/0/N:17,14,16,20,11,18,15,13,12,19,10,9,8,7,1,6,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1O1O1O1NNNN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s2s3;s4s5;;;;s1s11;s7s12;s11;s8s14;s13s15;s11;s17;s6s9s18;s10s18;s14;s16;s17;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000281781 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H6N4O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.13019999999983 0 1 AuxInfo=1/0/N:17,14,16,20,11,18,15,13,12,19,10,9,8,7,1,6,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1O1O1O1NNNN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s2s3;s4s5;;;;s1s11;s7s12;s11;s8s14;s13s15;s11;s17;s6s9s18;s10s18;s14;s16;s17;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3595.inp" -scrdir="/scratch/" chk=000281781-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281781 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000065 0.078146 0.017785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.042713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1437.6203043939 212 504 212 71 71 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 26 26 26 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 0 272.13019999999983 AuxInfo=1/0/N:17,14,16,20,11,18,15,13,12,19,10,9,8,7,1,6,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1O1O1O1NNNN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s2s3;s4s5;;;;s1s11;s7s12;s11;s8s14;s13s15;s11;s17;s6s9s18;s10s18;s14;s16;s17;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.816751 0.000000 2.769060 2.286243 0.000000 6.392756 6.396298 7.012215 0.000000 6.341719 5.023975 6.081247 2.284918 0.000000 5.663742 8.847274 8.170373 6.576174 8.236889 0.000000 2.761318 1.290341 1.283194 6.084893 5.053042 7.905347 0.000000 5.665630 5.181572 5.929045 1.290214 1.289518 6.970917 4.950468 0.000000 5.552878 9.244318 8.120001 8.385484 9.722564 2.323757 8.181332 8.530124 0.000000 3.132918 6.869174 5.267210 8.312831 8.852484 4.792207 5.718235 7.934565 3.471976 0.000000 2.509279 4.766793 4.347364 4.196413 4.839005 4.203665 3.844078 3.813674 5.079345 4.195922 0.000000 1.365565 3.558705 2.969366 5.040320 5.047282 5.374640 2.531285 4.313942 5.795477 3.985614 1.446388 0.000000 2.356040 2.365871 2.380187 4.776858 4.162922 6.645048 1.489320 3.760539 7.212545 5.266023 2.471769 1.429206 0.000000 3.749704 4.985939 5.015006 2.771084 3.638783 4.742374 4.278851 2.489329 6.086719 5.581909 1.425382 2.456718 2.790365 0.000000 4.185374 4.212385 4.674832 2.374789 2.372684 6.140817 3.749072 1.481941 7.428282 6.526889 2.467320 2.832076 2.402304 1.400649 0.000000 3.664542 2.842446 3.489868 3.645749 2.766919 6.994396 2.458541 2.492848 7.943822 6.420138 2.882941 2.483888 1.397512 2.450379 1.408716 0.000000 3.160889 6.110741 5.475069 4.970992 6.059286 2.781554 5.143327 4.907833 3.693050 3.650882 1.463680 2.616897 3.871816 2.425902 3.742469 4.337693 0.000000 3.372854 6.878249 5.904257 6.327412 7.392327 2.434984 5.823002 6.263719 2.470128 2.629074 2.634813 3.363879 4.763758 3.777561 5.048619 5.478611 1.379799 0.000000 4.873034 8.352756 7.437629 7.028484 8.424604 1.264643 7.332518 7.211073 1.375840 3.573197 3.917537 4.841409 6.215478 4.799076 6.169156 6.799934 2.468275 1.533613 0.000000 2.921457 6.699717 5.365736 7.327125 8.074695 3.687997 5.568188 7.064742 2.801630 1.203347 3.283126 3.430092 4.823379 4.628687 5.712641 5.820280 2.508026 1.427467 2.533895 0.000000 4.673621 6.048286 6.091045 2.406119 3.948011 4.311076 5.372327 2.668911 5.994206 6.097977 2.188500 3.457809 3.884363 1.094581 2.148787 3.426253 2.601711 3.941623 4.642462 5.033036 0.000000 4.527456 2.622369 3.746145 3.995915 2.450377 8.068235 2.665342 2.716516 9.033719 7.387358 3.976083 3.474667 2.175967 3.441794 2.182707 1.093214 5.429661 6.566638 7.892921 6.856699 4.324409 0.000000 4.207504 6.865602 6.438149 4.600141 6.059761 2.226512 5.989116 4.817663 3.822638 4.594067 2.158556 3.518108 4.615316 2.521514 3.917322 4.804738 1.102734 2.044824 2.455004 3.403683 2.220643 5.865117 0.000000 0.995238 4.806563 3.572893 6.849695 7.063215 5.076128 3.727518 6.267038 4.676627 2.169571 2.709515 2.021761 3.248482 4.101282 4.795813 4.481537 2.875267 2.692560 4.145736 1.992205 4.878529 5.411696 3.960756 0.000000 5.287485 9.078542 7.780244 8.893396 10.042611 3.248115 7.982330 8.906256 1.019820 2.772060 5.268955 5.747077 7.168725 6.427508 7.699360 8.047280 4.019630 2.658807 2.112808 2.431271 6.492516 9.119333 4.395633 4.335744 0.000000 6.554239 10.217964 9.134503 8.990357 10.472079 2.551132 9.171405 9.246404 1.019714 4.439604 5.950935 6.754832 8.163420 6.854693 8.227443 8.831814 4.518642 3.403041 2.060572 3.820571 6.639402 9.924756 4.459376 5.686785 1.757593 0.000000 C10H6N4O6 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 0 272.13019999999983 AuxInfo=1/0/N:17,14,16,20,11,18,15,13,12,19,10,9,8,7,1,6,4,5,2,3/E:(17,18)(19,20)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.3,9.3,10.3,11.1,16.1,17.1,18.1,19.1,20.1/rA:26OO1O1O1O1O1NNNN1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;;;;s2s3;s4s5;;;;s1s11;s7s12;s11;s8s14;s13s15;s11;s17;s6s9s18;s10s18;s14;s16;s17;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4432441 0.2135449 0.1469281 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= 46798 LenC2= 7442 LenP2D= 24545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 3.36D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 203 204 204 204 204 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1052.96576102504 -1052.14881767199 0.816943353050 -1052.91569565950 -0.766877987515 -1048.05183204830 4.863863611201 -1053.23799625028 -5.186164201982 -1053.38442256649 -0.146426316210 -1053.39654603673 -0.012123470233 -1053.54944550907 -0.152899472346 -1053.55764644729 -0.008200938217 -1053.56202319935 -0.004376752064 -1053.56531374996 -0.003290550607 -1053.56550034279 -0.000186592832 -1053.56554120609 -0.000040863293 -1053.56555133081 -0.000010124728 -1053.56555290599 -0.000001575181 -1053.56555216428 0.000000741713 -1053.56555314769 -0.000000983410 -1053.56555309919 0.000000048498 -1053.56555325275 -0.000000153561 -1053.56555327759 -0.000000024841 -1053.56555328045 -0.000000002856 -1053.56555328058 -0.000000000130 -1053.56555328064 -0.000000000056 -1053.56555328065 -0.000000000013 -1053.56555328 24 1.049073677943e+03 -5.339983504958e+03 1.799723969341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734043. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.24D-14 1.23D-09 XBig12= 1.04D+03 1.72D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.24D-14 1.23D-09 XBig12= 1.15D+03 7.00D+00. 78 vectors produced by pass 2 Test12= 1.24D-14 1.23D-09 XBig12= 2.78D+00 1.55D-01. 78 vectors produced by pass 3 Test12= 1.24D-14 1.23D-09 XBig12= 3.89D-03 4.94D-03. 75 vectors produced by pass 4 Test12= 1.24D-14 1.23D-09 XBig12= 1.63D-06 8.26D-05. 29 vectors produced by pass 5 Test12= 1.24D-14 1.23D-09 XBig12= 1.95D-10 9.42D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.23D-09 XBig12= 4.27D-14 2.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.152 -18.737 206.086 7.771 -6.877 71.448 614.407 -73.967 531.487 52.904 -39.992 145.654 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1684S 2018-04-25T15:18:00.000+02:00 -18.85540 -18.82790 -18.82641 -18.82619 -18.82610 -18.77970 -14.23844 -14.23823 -14.08161 -14.06719 -10.05958 -10.05880 -10.01772 -10.01283 -10.01268 -10.00606 -10.00076 -9.99320 -9.98850 -9.98595 -1.13753 -1.13676 -1.04554 -0.99475 -0.98213 -0.98199 -0.90582 -0.87482 -0.87092 -0.81488 -0.79590 -0.76881 -0.69370 -0.69066 -0.67145 -0.61772 -0.60254 -0.57740 -0.56389 -0.55087 -0.52791 -0.52127 -0.50262 -0.49933 -0.49680 -0.48243 -0.46823 -0.46442 -0.45205 -0.43913 -0.43656 -0.42616 -0.41992 -0.40775 -0.39559 -0.38250 -0.37599 -0.36621 -0.36097 -0.35081 -0.33715 -0.29574 -0.29195 -0.28939 -0.28385 -0.27602 -0.27370 -0.26587 -0.26440 -0.25803 -0.25540 -0.16627 -0.16335 -0.15563 -0.09173 -0.08866 -0.06913 -0.06591 -0.01009 0.01353 0.02810 0.03684 0.04550 0.05318 0.07098 0.08210 0.09507 0.10978 0.11637 0.12652 0.12978 0.13120 0.15872 0.16355 0.16816 0.17719 0.18739 0.19276 0.19870 0.20887 0.22375 0.22708 0.23270 0.23987 0.25314 0.26019 0.26970 0.27619 0.28623 0.29088 0.30040 0.30154 0.31639 0.32388 0.32840 0.33389 0.34252 0.35237 0.35579 0.36240 0.37081 0.38886 0.40004 0.40873 0.41340 0.43457 0.45512 0.46091 0.46571 0.47377 0.47559 0.48524 0.50303 0.50457 0.50926 0.51985 0.52914 0.53225 0.54517 0.55456 0.56458 0.57921 0.58101 0.59644 0.60728 0.61418 0.63359 0.64600 0.65309 0.65744 0.69950 0.70721 0.71521 0.72059 0.74144 0.74589 0.76480 0.76772 0.78236 0.78939 0.80123 0.81471 0.82399 0.85223 0.88112 0.90269 0.91939 0.93284 0.93753 0.97920 0.98919 1.02132 1.03261 1.04119 1.04660 1.07188 1.08521 1.12237 1.14602 1.23367 1.27399 1.29083 1.32853 1.33539 1.36306 1.38501 1.52478 1.54903 1.65174 1.66931 1.72178 1.73904 22.18141 22.41295 22.46623 22.49991 22.53818 22.59268 22.60136 22.63993 22.70435 22.71335 31.29244 31.32553 31.41157 31.43354 41.42204 41.43007 41.47440 41.51106 41.51791 41.53592 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 O O O O O O N N N N C C C C C C C C C C H H H H H H -0.341213 -0.177174 -0.149718 -0.191267 -0.185471 -0.253542 0.014426 0.019899 -0.629065 0.000377 0.467119 -0.040868 0.345614 -0.558495 0.427914 -0.497287 -0.269502 0.170022 0.193023 -0.341196 0.302685 0.332073 0.280624 0.369922 0.356236 0.354863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O N N N N C C C C C C C C C C 0.028709 -0.177174 -0.149718 -0.191267 -0.185471 -0.253542 0.014426 0.019899 0.082035 0.000377 0.467119 -0.040868 0.345614 -0.255810 0.427914 -0.165214 0.011122 0.170022 0.193023 -0.341196 0.00000 -2.56420153e+00 -1.82918711e-01 -9.74585932e-03 2.81151632e+02 -1.87372766e+01 2.06086421e+02 7.77077750e+00 -6.87708989e+00 7.14485000e+01 -3.5300 -2.0504 -0.0008 -0.0006 0.0005 3.6062 16.9408 40.0019 51.2924 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9316 39.9961 51.2918 58.6729 65.0326 88.6070 113.7251 135.0942 145.8675 150.5334 183.4054 218.2653 250.2527 286.1058 305.0558 326.2774 334.7351 346.5853 397.6470 415.1414 438.6226 476.8437 497.4055 508.1952 532.9417 542.0034 568.7728 582.7386 592.9954 638.9437 652.4868 664.4027 691.2493 707.3057 737.4884 738.5129 766.0797 786.2325 809.1955 882.8597 944.2521 946.9692 953.4395 1005.8068 1049.0177 1077.8099 1094.1515 1109.5620 1198.0619 1207.3579 1224.8091 1252.9968 1283.6581 1333.1197 1371.3348 1374.4461 1386.6936 1412.4847 1429.5437 1468.6429 1570.7192 1583.3894 1612.0682 1616.6388 1662.4911 2112.3356 3072.6338 3167.4776 3187.9426 3434.9575 3516.8712 3665.0660 11.9682 10.7845 10.9603 14.0251 6.0174 9.4750 9.5612 8.8515 11.9305 8.1444 9.1504 6.4917 8.1778 8.7319 7.2024 10.3301 5.5768 6.2655 5.4513 1.9441 2.2289 4.2168 2.5745 7.1718 4.3397 2.1521 3.4373 3.0702 5.2038 1.5665 7.2862 6.4741 8.7119 6.5348 8.3192 7.9750 7.6158 5.7310 6.2487 8.9111 1.3972 6.0028 1.5488 1.4555 2.2238 2.7719 1.4850 2.0726 7.1029 8.7168 1.6660 6.5310 2.4183 4.0543 3.1677 9.0511 10.3949 2.3904 5.1697 3.6594 7.3547 3.0424 7.8590 2.0116 3.8640 12.5232 1.0866 1.0924 1.0935 1.0681 1.0458 1.1044 0.0020 0.0102 0.0170 0.0284 0.0150 0.0438 0.0729 0.0952 0.1496 0.1087 0.1813 0.1822 0.3017 0.4211 0.3949 0.6479 0.3682 0.4434 0.5079 0.1974 0.2527 0.5649 0.3753 1.0913 0.7262 0.3725 0.6552 0.6143 1.0781 0.3768 1.8277 1.6838 2.4526 1.9262 2.6659 2.5627 2.6334 2.0873 2.4107 4.0923 0.7340 3.1716 0.8295 0.8676 1.4418 1.8972 1.0475 1.5034 6.0068 7.4865 1.4725 6.0413 2.3478 4.2453 3.5098 10.0742 11.7769 2.8099 6.2245 4.6504 10.6908 4.4941 12.0333 3.0975 6.2923 32.9223 6.0441 6.4573 6.5479 7.4253 7.6211 8.7404 0.0396 0.2730 0.4028 0.0817 7.7562 12.1903 3.1862 1.3813 1.4225 5.9309 10.5344 0.2118 0.2109 0.7424 5.2897 0.6628 0.9509 2.6241 7.9979 36.2473 44.7546 28.4565 7.2698 1.7225 5.4180 24.5906 55.4198 93.9905 18.8813 156.5257 28.1551 9.2810 21.4582 12.3285 17.4934 35.9548 7.7993 3.5703 1.5601 33.2723 2.8126 0.5676 20.0689 27.8997 12.5423 3.6368 23.1675 128.7821 253.0176 276.2767 163.5594 8.8691 5.4212 325.7967 22.8709 66.9787 112.7451 3.9766 29.0668 37.8359 114.5455 176.4681 71.0448 0.4355 321.7545 46.6989 7.6854 6.4238 25.3804 288.5154 91.1917 56.2280 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.04 -0.05 0.18 -0.02 -0.02 0.06 -0.09 0.03 0.16 0.03 0.01 -0.14 0.01 0.04 -0.15 -0.07 0.10 0.37 -0.05 0.00 0.10 0.02 0.02 -0.12 0.01 0.08 -0.03 0.18 -0.12 -0.55 0.00 -0.03 0.05 -0.02 -0.03 0.08 -0.03 0.00 0.06 0.01 -0.02 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.01 0.00 -0.03 0.11 0.02 -0.02 -0.02 -0.02 0.06 0.12 0.10 -0.08 -0.31 0.02 -0.02 -0.01 -0.02 0.02 -0.04 -0.01 0.00 0.28 -0.02 -0.04 0.08 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