Gaussian 09 GINC-KIMIK2024 CBGUSER 000078643 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.14049999999992 0 1 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7;s4;s5;s8s10;s9s11;s2s10;s3s11;s1;s8;s9;s12;s13;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6925.inp" -scrdir="/scratch/" chk=000078643.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078643 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 15 6 7 16 6 14 7 15 10 23 24 11 25 26 8 9 12 17 13 18 12 14 13 15 19 20 21 22 1.4171 1.4039 1.0163 1.3519 1.3519 1.3583 1.3519 1.4043 1.0113 1.0113 1.4044 1.0113 1.0112 1.3857 1.3916 1.3906 1.0851 1.3904 1.0857 1.3905 1.3856 1.3905 1.3856 1.0868 1.0869 1.0858 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 6 7 10 10 23 11 11 25 1 1 2 1 1 3 6 6 12 7 7 13 4 4 12 5 5 13 8 8 10 9 9 11 2 2 10 3 3 11 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 16 16 14 15 23 24 24 25 26 26 2 8 8 3 9 9 12 17 17 13 18 18 12 14 14 13 15 15 10 19 19 11 20 20 10 21 21 11 22 22 132.431 113.5308 113.959 116.3681 116.8532 120.1132 120.1038 119.7829 120.1034 120.1062 119.7904 118.7198 117.2377 124.0425 119.2044 117.7218 123.0738 117.9034 122.1289 119.9677 118.3892 121.7761 119.8347 121.0147 121.0774 117.9079 121.0225 121.0737 117.9038 119.735 119.4859 120.7791 119.7369 119.4871 120.776 124.0431 114.5795 121.3774 124.0431 114.5795 121.3774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 7 7 16 16 6 6 16 16 14 14 6 6 15 15 7 7 23 23 24 24 25 25 26 26 1 1 2 2 1 1 3 3 6 6 17 17 7 7 18 18 4 4 14 14 4 4 12 12 5 5 15 15 5 5 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 6 6 14 14 7 7 15 15 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 2 8 2 8 3 9 3 9 1 8 10 21 1 9 11 22 12 14 12 14 13 15 13 15 12 17 12 17 13 18 13 18 10 19 10 19 11 20 11 20 8 19 8 19 2 21 2 21 9 20 9 20 3 22 3 22 -0.0561 179.9473 176.4433 -3.5533 0.0713 -179.9376 -176.4166 3.5745 -179.9955 0.0008 -0.0053 -179.9948 179.9947 0.0041 -0.014 179.9977 179.9593 -0.041 0.0437 -179.9566 0.027 -179.9583 179.987 0.0017 -179.9998 -0.0242 0.0038 179.9794 -179.9859 0.0273 0.0048 -179.982 -0.0042 179.9951 -179.9803 0.019 -0.0046 -179.9966 179.9825 -0.0096 179.9998 0.0006 0.0001 -179.9991 -179.9948 -0.006 0.0049 179.9937 -179.99 0.002 -0.0042 179.9877 179.9999 -0.0125 0.0142 -179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 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= 6328 NPrTT= 32733 LenC2= 5596 LenP2D= 18941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.21D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00963 0.01528 0.01618 0.01634 0.01634 0.01635 0.01635 0.01985 0.02000 0.02050 0.02051 0.02201 0.02211 0.02214 0.02215 0.02230 0.02239 0.02243 0.02271 0.02282 0.02294 0.02295 0.02315 0.15434 0.15979 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16079 0.21992 0.22150 0.22352 0.23292 0.23399 0.24567 0.24876 0.24999 0.25000 0.26173 0.30831 0.35179 0.35215 0.35297 0.35319 0.35365 0.35487 0.41407 0.43424 0.43650 0.44010 0.44855 0.44909 0.44986 0.45334 0.45688 0.45752 0.45759 0.45769 0.46072 0.46700 0.47420 0.47874 0.49348 0.52284 0.53469 0.54081 0.55559 RFO step: Lambda=-1.97595421D-07. 1 2 3 0.00118890 0.00000113 0.00000000 0.00000101 0.00000025 0.00000025 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 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 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 2.66856 2.66865 1.92889 2.57133 2.56692 2.57139 2.56688 2.64227 1.91873 1.91825 2.64225 1.91825 1.91872 2.70272 2.70256 2.65142 2.07351 2.65151 2.07348 2.69495 2.68940 2.69489 2.68948 2.07234 2.07234 2.07717 2.07718 2.32147 1.98087 1.98084 2.06914 2.06904 2.10345 2.11374 2.06600 2.11374 2.10341 2.06603 2.11807 2.04883 2.11629 2.11790 2.04889 2.11640 2.08776 2.10607 2.08936 2.08773 2.10607 2.08938 2.12942 2.12426 2.02950 2.12949 2.12419 2.02951 2.08927 2.09353 2.10039 2.08924 2.09349 2.10045 2.17442 2.01443 2.09434 2.17444 2.01448 2.09426 -0.00660 3.13521 3.13611 -0.00527 0.00998 -3.13225 -3.13273 0.00823 -3.14118 0.00019 0.00075 -3.14105 3.14096 0.00003 -0.00091 3.14097 3.14159 -0.00019 0.00053 -3.14124 0.00019 -3.14134 3.14122 -0.00030 3.14054 -0.00171 -0.00084 3.14010 -3.14020 0.00211 0.00076 -3.14012 0.00057 -3.14146 -3.14037 0.00079 -0.00069 3.14144 3.14019 -0.00086 -3.14148 0.00054 0.00028 -3.14088 3.14078 -0.00060 -0.00098 3.14083 3.14155 -0.00059 -0.00011 3.14094 -3.14071 0.00058 0.00095 -3.14095 0.00009 0.00007 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00007 0.00000 0.00001 0.00008 0.00001 0.00000 -0.00003 0.00001 0.00007 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00005 0.00001 -0.00004 0.00002 -0.00005 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00000 0.00004 -0.00005 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 0.00002 0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00013 -0.00006 -0.00013 -0.00014 -0.00020 -0.00012 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00006 0.00007 -0.00004 -0.00007 -0.00005 -0.00007 0.00001 -0.00008 0.00001 -0.00008 0.00000 0.00000 0.00002 0.00000 -0.00008 0.00011 -0.00003 0.00021 0.00022 0.00007 0.00013 -0.00021 0.00015 0.00008 -0.00023 -0.00006 0.00022 -0.00016 -0.00003 0.00015 -0.00013 -0.00001 -0.00012 0.00013 -0.00003 -0.00006 0.00008 -0.00001 0.00007 -0.00006 -0.00004 0.00007 -0.00004 0.00006 0.00009 -0.00015 0.00005 0.00012 -0.00017 -0.00005 0.00015 -0.00010 -0.00008 0.00014 -0.00006 0.00013 0.00023 0.00167 0.00177 0.00012 -0.00001 -0.00142 -0.00155 0.00013 0.00003 -0.00012 -0.00008 -0.00015 -0.00001 0.00010 0.00007 -0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00008 0.00008 0.00018 0.00004 -0.00004 -0.00009 -0.00017 -0.00012 -0.00003 -0.00021 -0.00012 0.00011 0.00003 0.00019 0.00011 0.00007 -0.00003 0.00005 -0.00005 0.00006 0.00002 0.00008 0.00004 -0.00005 0.00003 -0.00003 0.00005 -0.00006 -0.00004 -0.00008 -0.00005 0.00015 0.00009 0.00010 -0.00001 -0.00001 -0.00001 0.00001 0.00011 0.00001 0.00002 0.00013 0.00002 0.00001 -0.00011 -0.00002 0.00012 0.00002 0.00008 0.00004 -0.00003 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00021 -0.00014 -0.00007 -0.00003 0.00005 -0.00004 -0.00009 0.00013 -0.00009 -0.00002 0.00011 0.00005 -0.00032 0.00028 0.00016 -0.00033 0.00017 -0.00021 0.00021 0.00000 -0.00019 0.00020 -0.00001 -0.00021 -0.00001 0.00022 -0.00022 0.00002 0.00021 -0.00004 -0.00004 0.00007 -0.00001 -0.00003 0.00004 -0.00022 -0.00006 0.00027 -0.00023 -0.00007 0.00030 0.00164 0.00159 0.00281 0.00276 -0.00046 -0.00059 -0.00164 -0.00176 -0.00011 -0.00006 -0.00017 -0.00012 0.00001 0.00014 0.00013 0.00009 -0.00001 0.00004 -0.00008 -0.00003 -0.00002 -0.00007 0.00003 -0.00003 0.00027 0.00049 0.00022 0.00044 -0.00014 -0.00030 -0.00026 -0.00043 -0.00015 -0.00008 -0.00036 -0.00030 0.00012 0.00009 0.00029 0.00025 -0.00002 -0.00009 -0.00006 -0.00013 0.00019 0.00013 0.00024 0.00017 0.00007 0.00010 0.00012 0.00016 -0.00021 -0.00017 -0.00026 -0.00022 0.00021 0.00023 0.00004 -0.00014 -0.00015 -0.00020 -0.00011 0.00013 0.00001 0.00001 0.00014 0.00001 0.00002 -0.00005 0.00005 0.00008 -0.00005 0.00003 -0.00003 -0.00002 -0.00003 0.00001 -0.00008 0.00001 0.00000 0.00001 -0.00001 0.00013 -0.00004 -0.00009 0.00018 0.00027 0.00003 0.00005 -0.00008 0.00005 0.00007 -0.00012 -0.00001 -0.00011 0.00012 0.00013 -0.00018 0.00005 -0.00022 0.00009 0.00013 -0.00021 0.00014 0.00007 -0.00022 0.00005 0.00017 -0.00026 0.00009 0.00017 0.00002 0.00005 -0.00007 0.00004 0.00009 -0.00013 -0.00027 0.00010 0.00017 -0.00031 0.00007 0.00025 0.00177 0.00181 0.00448 0.00452 -0.00035 -0.00061 -0.00306 -0.00332 0.00002 -0.00003 -0.00029 -0.00020 -0.00014 0.00013 0.00023 0.00016 -0.00002 0.00005 -0.00013 -0.00006 -0.00001 -0.00008 0.00005 -0.00003 0.00026 0.00057 0.00031 0.00061 -0.00010 -0.00034 -0.00035 -0.00060 -0.00027 -0.00011 -0.00058 -0.00042 0.00023 0.00012 0.00047 0.00037 0.00005 -0.00011 -0.00002 -0.00018 0.00025 0.00015 0.00031 0.00021 0.00003 0.00014 0.00009 0.00020 -0.00027 -0.00020 -0.00034 -0.00027 2.66878 2.66888 1.92893 2.57119 2.56678 2.57118 2.56678 2.64240 1.91874 1.91826 2.64239 1.91826 1.91874 2.70268 2.70261 2.65150 2.07346 2.65154 2.07345 2.69493 2.68937 2.69490 2.68940 2.07235 2.07235 2.07718 2.07717 2.32160 1.98084 1.98075 2.06933 2.06931 2.10348 2.11378 2.06592 2.11379 2.10348 2.06591 2.11805 2.04873 2.11640 2.11803 2.04871 2.11645 2.08754 2.10617 2.08948 2.08752 2.10621 2.08945 2.12920 2.12432 2.02967 2.12923 2.12428 2.02968 2.08929 2.09358 2.10031 2.08928 2.09358 2.10032 2.17415 2.01453 2.09451 2.17413 2.01455 2.09451 -0.00483 3.13702 3.14059 -0.00075 0.00963 -3.13286 -3.13579 0.00491 -3.14116 0.00017 0.00045 -3.14124 3.14082 0.00016 -0.00068 3.14113 3.14157 -0.00014 0.00041 -3.14130 0.00018 -3.14142 3.14127 -0.00033 3.14080 -0.00114 -0.00053 3.14071 -3.14030 0.00177 0.00040 -3.14072 0.00030 -3.14157 -3.14095 0.00037 -0.00046 3.14157 3.14067 -0.00050 -3.14144 0.00043 0.00026 -3.14106 3.14103 -0.00045 -0.00066 3.14104 3.14158 -0.00045 -0.00001 3.14115 -3.14098 0.00038 0.00061 -3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000025 0.008139 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.567461e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 13 14 15 6 7 16 6 14 7 15 10 23 24 11 25 26 8 9 12 17 13 18 12 14 13 15 19 20 21 22 1.4121 1.4122 1.0207 1.3607 1.3584 1.3607 1.3583 1.3982 1.0153 1.0151 1.3982 1.0151 1.0153 1.4302 1.4301 1.4031 1.0973 1.4031 1.0972 1.4261 1.4232 1.4261 1.4232 1.0966 1.0966 1.0992 1.0992 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 6 6 7 6 7 10 10 23 11 11 25 1 1 2 1 1 3 6 6 12 7 7 13 4 4 12 5 5 13 8 8 10 9 9 11 2 2 10 3 3 11 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 16 16 14 15 23 24 24 25 26 26 2 8 8 3 9 9 12 17 17 13 18 18 12 14 14 13 15 15 10 19 19 11 20 20 10 21 21 11 22 22 133.0105 113.4957 113.4938 118.5532 118.5475 120.5186 121.1082 118.3731 121.1084 120.5166 118.375 121.3563 117.3894 121.2543 121.3465 117.3927 121.2608 119.6197 120.669 119.7113 119.6183 120.669 119.7127 122.0069 121.7113 116.2818 122.0106 121.707 116.2824 119.7062 119.9504 120.3434 119.7048 119.9482 120.3471 124.5848 115.4184 119.9968 124.5862 115.4215 119.9923 -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 = 0.0|-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 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 7 7 16 16 6 6 16 16 14 14 6 6 15 15 7 7 23 23 24 24 25 25 26 26 1 1 2 2 1 1 3 3 6 6 17 17 7 7 18 18 4 4 14 14 4 4 12 12 5 5 15 15 5 5 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 6 6 14 14 7 7 15 15 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 2 8 2 8 3 9 3 9 1 8 10 21 1 9 11 22 12 14 12 14 13 15 13 15 12 17 12 17 13 18 13 18 10 19 10 19 11 20 11 20 8 19 8 19 2 21 2 21 9 20 9 20 3 22 3 -0.3779 179.6343 179.6859 -0.3019 0.5718 -179.4647 -179.492 0.4714 -179.9763 0.011 0.0428 -179.9688 179.9637 0.0017 -0.0522 179.9643 179.9997 -0.0106 0.0306 -179.9797 0.0107 -179.9854 179.9787 -0.0174 179.9397 -0.098 -0.0481 179.9142 -179.9202 0.1211 0.0433 -179.9154 0.0326 -179.9921 -179.93 0.0452 -0.0394 179.9915 179.9197 -0.0494 -179.9938 0.031 0.016 -179.9592 179.9537 -0.0342 -0.0561 179.956 179.9975 -0.0335 -0.0062 179.9628 -179.9494 0.0333 0.0542 -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 0 190.14049999999992 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7;s4;s5;s8s10;s9s11;s2s10;s3s11;s1;s8;s9;s12;s13;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382609 0.000000 2.382609 2.826000 0.000000 5.549701 3.690218 6.511308 0.000000 5.549741 6.511312 3.690226 10.183800 0.000000 1.417054 1.351912 3.025990 4.132682 6.594699 0.000000 1.403936 3.017620 1.358273 6.584369 4.145839 2.581405 0.000000 2.392794 2.417658 4.388890 3.697848 7.875609 1.385657 3.759765 0.000000 2.392781 4.388839 2.417567 7.875546 3.697848 3.772641 1.391639 4.747800 0.000000 4.145651 2.417614 5.234112 1.404315 8.923781 2.728747 5.206924 2.405225 6.480081 0.000000 4.145651 5.234112 2.417614 8.923775 1.404357 5.217598 2.741862 6.480110 2.405145 7.626000 0.000000 3.661068 2.795346 5.334753 2.432634 8.961968 2.378492 4.947878 1.390576 6.051373 1.390459 7.592489 0.000000 3.660968 5.334658 2.795266 8.961848 2.432773 4.960098 2.389564 6.051283 1.390445 7.592390 1.390471 7.305500 0.000000 3.599452 1.351890 4.114166 2.429183 7.766009 2.297545 4.365682 2.728766 5.728190 1.385621 6.531779 2.378417 6.684906 0.000000 3.599452 4.114166 1.351890 7.766012 2.429174 4.374326 2.308981 5.728238 2.728666 6.531779 1.385621 6.685000 2.378376 5.342800 0.000000 1.016346 3.254579 3.257873 6.022699 6.029174 2.047192 2.040310 2.476176 2.483490 4.636008 4.642253 3.861060 3.868152 4.343329 4.347999 0.000000 2.633493 3.399169 4.923440 4.577965 8.165388 2.167239 4.029047 1.085143 4.742428 3.389368 6.761725 2.149125 6.116567 3.813868 6.207207 2.270645 0.000000 2.635906 4.925692 3.400436 8.167807 4.577099 4.044556 2.169452 4.744902 1.085654 6.764186 3.388879 6.119163 2.148016 6.209535 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7.334273 1.011250 11.022757 4.736021 7.276610 4.028348 8.508559 2.102212 9.728203 2.646999 9.666068 3.339182 8.623085 6.472230 4.739097 8.695348 2.468758 10.627891 3.696046 8.847508 1.749684 0.000000 6.133148 7.334369 4.512172 11.022846 1.011332 7.287833 4.749017 8.508702 4.028436 9.728303 2.102312 9.666280 2.647222 8.623176 3.339256 6.479315 8.692982 4.737822 10.627990 2.468979 8.847585 3.696082 11.221603 11.830500 0.000000 6.106357 6.731166 3.995141 10.333415 1.011207 7.006325 4.719991 8.342319 4.504290 9.144063 2.102239 9.329749 3.343251 7.904499 2.645223 6.699377 8.739838 5.455243 10.364188 3.690183 7.928456 2.477627 10.385000 11.221320 1.749717 0.000000 2.1900776 0.2541005 0.2276845 -9.94930 -9.94852 -9.93334 -9.93161 -9.90641 -9.90501 -9.89981 -9.89836 -9.89678 -9.89535 -0.88639 -0.85896 -0.83355 -0.81961 -0.80201 -0.71765 -0.71473 -0.68309 -0.64653 -0.58393 -0.58073 -0.55992 -0.53844 -0.48932 -0.48841 -0.46804 -0.46691 -0.45321 -0.44766 -0.40645 -0.40116 -0.38727 -0.37893 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22.52231 22.60402 22.61504 22.66935 22.67071 22.77082 22.77577 31.50064 31.51182 31.52693 31.58919 31.60088 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.00715 -13.99540 -13.99412 -13.96778 -13.96596 -9.94930 -9.94852 -9.93334 -9.93161 -9.90641 -9.90501 -9.89981 -9.89836 -9.89678 -9.89535 -0.88639 -0.85896 -0.83355 -0.81961 -0.80201 -0.71765 -0.71473 -0.68309 -0.64653 -0.58393 -0.58073 -0.55992 -0.53844 -0.48932 -0.48841 -0.46804 -0.46691 -0.45321 -0.44766 -0.40645 -0.40116 -0.38727 -0.37893 -0.37259 -0.36620 -0.35195 -0.34505 -0.33283 -0.33035 -0.31383 -0.27944 -0.24232 -0.23623 -0.22110 -0.19934 -0.17295 -0.15742 -0.13574 -0.03936 -0.03558 -0.00955 0.02606 0.06008 0.06630 0.07501 0.10713 0.10925 0.12048 0.12048 0.12282 0.13151 0.15026 0.15951 0.16189 0.17668 0.18281 0.19545 0.20573 0.22717 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0.35231 0.07944 -0.04793 0.27549 0.00157 0.24487 1.69281 -1.83971 -0.03049 0.33539 -0.68591 -0.88465 -0.21005 0.44955 -0.83560 0.00981 -0.46469 -0.65480 -0.40497 0.20223 0.33492 -0.35683 -0.14245 0.13741 0.21428 0.43020 0.26505 -0.06386 0.14353 -0.20334 0.04037 -0.21167 0.33141 -0.05053 0.43693 -0.20266 -0.28675 -0.01476 0.00691 0.00083 -0.00906 0.01130 0.00612 -0.00583 -0.02000 -0.01265 -0.00377 -0.02435 -0.01420 -0.00435 0.00726 -0.00928 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 C 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15906 0.83118 0.81507 0.75822 0.96106 0.97545 1.20120 0.12068 0.13199 0.49357 1.15973 0.83026 0.89225 0.73540 1.08903 1.00335 0.84539 0.11514 0.01082 0.27555 1.15973 0.83027 0.89133 0.73588 1.08845 1.00226 0.84558 0.11602 0.01604 0.27764 1.15900 0.83145 0.80695 0.75795 0.94547 0.97286 1.24301 0.19661 0.20163 0.58746 1.15900 0.83145 0.80692 0.75777 0.94551 0.97266 1.24319 0.19674 0.20103 0.58803 1.17429 0.81421 0.77012 0.23261 0.85981 0.89802 0.83596 0.01204 0.01699 0.19516 1.17429 0.81422 0.76976 0.23464 0.86366 0.89613 0.83424 0.01153 0.02196 0.19555 1.17426 0.81411 0.74855 0.49250 0.92462 0.93506 0.80683 0.03108 0.18860 0.25941 1.17427 0.81412 0.74837 0.49348 0.92296 0.93315 0.80729 0.03037 0.18935 0.26156 1.17433 0.81411 0.76574 0.27069 0.85695 0.93692 0.81212 -0.09148 -0.20305 0.19017 1.17433 0.81411 0.76560 0.27154 0.85652 0.93684 0.81266 -0.09175 -0.20133 0.19035 1.17429 0.81414 0.75010 0.49065 0.93756 0.91990 0.79581 0.13387 0.04657 0.25160 1.17429 0.81414 0.75008 0.48992 0.93720 0.91978 0.79634 0.13300 0.04519 0.25196 1.17426 0.81413 0.75750 0.49385 0.87971 0.95300 0.80808 0.21113 0.18233 0.24199 1.17427 0.81413 0.75734 0.49365 0.87970 0.95235 0.80838 0.21079 0.18083 0.24260 0.50601 0.20860 0.52007 0.25640 0.52018 0.25865 0.51989 0.25223 0.51987 0.25295 0.52190 0.23871 0.52194 0.23979 0.49729 0.20027 0.49828 0.20537 0.49832 0.20584 0.49744 0.20082 0.1400 -2.0079 -0.0817 2.0144 -41.2940 -71.9117 -95.1148 -0.0098 -0.0225 0.2230 28.1462 -2.4715 -25.6746 -0.0098 -0.0225 0.2230 1.7548 2.8017 0.0923 0.3830 40.5191 0.1670 0.1566 0.2182 -0.4548 -0.0166 -3364.3085 -589.8280 -100.4807 0.6968 -0.7385 -0.2950 0.8478 0.0218 -0.1666 -757.5766 -1013.7464 -152.2392 -0.2476 -0.0244 -0.0275 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 0 190.14049999999992 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7;s4;s5;s8s10;s9s11;s2s10;s3s11;s1;s8;s9;s12;s13;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417716 0.000000 2.417667 2.962224 0.000000 5.625838 3.729077 6.688201 0.000000 5.625801 6.688159 3.729052 10.406322 0.000000 1.412143 1.360690 3.086059 4.214073 6.686654 0.000000 1.412189 3.086208 1.360721 6.686804 4.213986 2.590185 0.000000 2.428564 2.432368 4.490318 3.738287 8.001466 1.430220 3.808289 0.000000 2.428572 4.490371 2.432396 8.001511 3.738311 3.808230 1.430135 4.809476 0.000000 4.228028 2.462760 5.412794 1.398230 9.141827 2.816659 5.314999 2.446533 6.611139 0.000000 4.228005 5.412818 2.462794 9.141888 1.398219 5.314887 2.816586 6.611119 2.446528 7.843168 0.000000 3.716153 2.830216 5.477509 2.470339 9.130406 2.449026 5.022830 1.403072 6.138139 1.426106 7.763088 0.000000 3.716194 5.477582 2.830273 9.130491 2.470346 5.022790 2.448974 6.138178 1.403118 7.763136 1.426075 7.424574 0.000000 3.645432 1.358358 4.260079 2.464228 7.958949 2.337413 4.440673 2.752161 5.834759 1.423170 6.722486 2.420029 6.835161 0.000000 3.645359 4.260045 1.358335 7.958971 2.464205 4.440500 2.337351 5.834685 2.752154 6.722434 1.423213 6.835065 2.420047 5.503644 0.000000 1.020722 3.284537 3.284503 6.087617 6.087629 2.045811 2.045831 2.499434 2.499474 4.705746 4.705750 3.898445 3.898524 4.383133 4.383083 0.000000 2.657692 3.421579 4.999898 4.632600 8.255659 2.202371 4.058695 1.097253 4.773350 3.441679 6.858470 2.167635 6.165576 3.849241 6.285852 2.279676 0.000000 2.657692 4.999926 3.421580 8.255661 4.632641 4.058644 2.202280 4.773339 1.097237 6.858468 3.441666 6.165516 2.167678 6.285898 3.849217 2.279729 4.487159 0.000000 4.596330 3.926772 6.517436 2.731696 10.125000 3.445794 5.960949 2.169694 6.974122 2.194655 8.744004 1.096636 8.307865 3.428241 7.875525 4.594784 2.494401 6.870852 0.000000 4.596354 6.517497 3.926829 10.125060 2.731794 5.960899 3.445723 6.974142 2.169712 8.744035 2.194667 8.307843 1.096636 7.875607 3.428286 4.594848 6.870889 2.494424 9.134239 0.000000 4.498221 2.082089 4.601601 2.718076 8.157492 3.307612 5.066121 3.850589 6.493695 2.190391 7.027418 3.428917 7.346079 1.099189 5.700444 5.328504 4.947363 7.069995 4.359347 8.422020 0.000000 4.498192 4.601618 2.082111 8.157591 2.717952 5.066000 3.307607 6.493673 3.850592 7.027426 2.190386 7.346046 3.428905 5.700498 1.099196 5.328486 7.069999 4.947349 8.421999 4.359359 5.684806 0.000000 6.186455 4.038834 6.918550 1.015346 10.577336 4.788254 7.107678 4.548604 8.480645 2.104249 9.379485 3.386798 9.516226 2.683041 8.113218 6.763043 5.513929 8.843147 3.742261 10.550086 2.506749 8.175542 0.000000 6.227982 4.564380 7.521049 1.015095 11.249849 4.838584 7.393046 4.090355 8.645621 2.109996 9.953016 2.700069 9.841328 3.385056 8.823129 6.557330 4.817680 8.794175 2.535278 10.798714 3.729621 9.082109 1.743824 0.000000 6.228008 7.521053 4.564391 11.249887 1.015094 7.392958 4.838535 8.645641 4.090433 9.953005 2.109986 9.841299 2.700111 8.823148 3.385050 6.557418 8.794243 4.817793 10.798716 2.535426 9.082041 3.729502 11.468870 12.062774 0.000000 6.186325 6.918391 4.038716 10.577226 1.015345 7.107420 4.788103 8.480496 4.548574 9.379306 2.104217 9.516034 3.386777 8.113075 2.682940 6.762967 8.843051 5.513919 10.549918 3.742351 8.175318 2.506525 10.651981 11.468730 1.743839 0.000000 2.1859981 0.2430594 0.2187386 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= 166 166 166 166 166 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 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= 6328 NPrTT= 32733 LenC2= 5566 LenP2D= 18754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.15D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -660.314668715972 -660.382931740397 -0.068263024426 -660.507123151719 -0.124191411321 -660.508127433633 -0.001004281915 -660.538121574469 -0.029994140836 -660.540035850980 -0.001914276511 -660.540160759485 -0.000124908505 -660.540181026508 -0.000020267023 -660.540186309983 -0.000005283474 -660.540343055905 -0.000156745922 -660.540343315669 -0.000000259764 -660.540343327287 -0.000000011618 -660.540343421475 -0.000000094189 -660.540343433056 -0.000000011580 -660.540343433310 -0.000000000254 -660.540343433331 -0.000000000021 -660.540343433328 0.000000000002 -660.540343433 17 6.581943027616e+02 -3.329969462949e+03 1.116164944065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.50885274e-02 -7.89966013e-01 -3.21264885e-02 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006711148 -0.004195878 -0.001235233 0.004391294 0.004240229 0.000141549 -0.001686616 0.000999196 0.000151866 -0.004899407 -0.002420781 -0.000015417 0.004593542 -0.002480267 -0.000024157 -0.045779646 0.006880927 -0.000053581 0.030635039 0.012757059 -0.000058231 0.019093688 -0.012759390 -0.000108493 -0.014475972 -0.011898570 -0.000123910 0.036239190 0.014238975 0.000001278 -0.036120384 0.014132388 0.000035116 0.004688397 -0.022945988 -0.000111743 -0.003886888 -0.022169461 -0.000104408 -0.021742771 0.013987839 0.000178947 0.022334099 0.012202860 0.000143399 -0.000228491 -0.004032387 0.000863412 -0.001933667 -0.006850804 0.000128652 0.001787411 -0.006874908 0.000132030 0.005781935 -0.003201301 0.000013886 -0.005639240 -0.003237395 0.000010418 0.002630382 0.008685971 0.000007200 -0.002525085 0.008743123 0.000014372 0.002144715 0.002815772 0.000012481 0.003830674 0.000204546 -0.000005614 -0.003770342 0.000269413 -0.000006229 -0.002173003 0.002908834 0.000012408 0.045779646 0.011379897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -660.550602577985 -660.550611354931 -0.000008776946 -660.550610788393 0.000000566538 -660.550611479760 -0.000000691367 -660.550611513162 -0.000000033402 -660.550611516080 -0.000000002918 -660.550611516362 -0.000000000282 -660.550611516376 -0.000000000014 -660.550611516382 -0.000000000006 -660.550611516 9 6.573788270040e+02 -3.302433448109e+03 1.102856697176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.014354 -14.001020 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15907 0.83119 0.81458 0.76017 0.95787 0.97550 1.20019 0.11514 0.13081 0.49035 1.15971 0.83033 0.88764 0.73469 1.07730 1.01217 0.84783 0.10982 0.02989 0.28132 1.15971 0.83033 0.88766 0.73473 1.07729 1.01216 0.84782 0.10979 0.02991 0.28131 1.15900 0.83145 0.80738 0.75791 0.94753 0.97356 1.23836 0.19442 0.20595 0.57954 1.15900 0.83145 0.80738 0.75790 0.94754 0.97356 1.23836 0.19442 0.20595 0.57954 1.17432 0.81428 0.76693 0.26212 0.85062 0.88830 0.83279 0.01125 0.03213 0.19829 1.17432 0.81428 0.76693 0.26210 0.85061 0.88831 0.83280 0.01122 0.03211 0.19830 1.17433 0.81415 0.74855 0.51385 0.91054 0.92075 0.79905 0.02609 0.17792 0.26911 1.17433 0.81415 0.74854 0.51383 0.91054 0.92077 0.79906 0.02610 0.17792 0.26910 1.17438 0.81418 0.76325 0.30849 0.84772 0.92462 0.80095 -0.08682 -0.19163 0.19785 1.17438 0.81418 0.76325 0.30849 0.84771 0.92463 0.80094 -0.08681 -0.19165 0.19785 1.17435 0.81418 0.74961 0.50544 0.92822 0.90444 0.79231 0.12286 0.04463 0.25997 1.17435 0.81418 0.74960 0.50545 0.92821 0.90444 0.79232 0.12287 0.04464 0.25997 1.17432 0.81419 0.75558 0.50990 0.86433 0.93996 0.80722 0.20748 0.16763 0.25012 1.17432 0.81419 0.75559 0.50991 0.86434 0.93996 0.80720 0.20748 0.16763 0.25011 0.50262 0.20562 0.51573 0.27458 0.51573 0.27456 0.51536 0.26318 0.51535 0.26317 0.51612 0.25637 0.51612 0.25638 0.49520 0.20042 0.49601 0.20461 0.49601 0.20461 0.49520 0.20042 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 N N N N N C C C C C C C C C C H H H H H H H H H H H -0.434867 0.029284 0.029285 -0.695110 -0.695102 0.168967 0.169034 -0.354332 -0.354341 0.447019 0.447029 -0.296010 -0.296033 -0.490733 -0.490734 0.291764 0.209687 0.209708 0.221464 0.221471 0.227517 0.227508 0.304381 0.299378 0.299383 0.304385 0.00000 -2.28278101e-04 -7.98115830e-01 4.09434713e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -2.0286 0.0104 2.0286 -36.6217 -72.5088 -95.8568 0.0011 -0.0198 0.0752 31.7074 -4.1797 -27.5277 0.0011 -0.0198 0.0752 0.0221 1.1077 0.7692 0.0216 47.7161 0.7124 0.0266 -0.0574 0.2059 0.1011 -3316.4004 -598.3558 -102.2036 -0.0984 -0.7929 -0.0795 -0.1999 -0.0294 -0.7234 -781.1091 -1062.3870 -153.9300 0.2207 0.0716 -0.0395 0 -660.5506115 7.547E-9 5.084E-5 23.5736832,-3.1075055,-20.4661777,0.0007855,-0.0147282,0.0559114 C01 [X(C10H11N5)] -0.0002283 -0.7981158 0.0040943 @ -0.000028026 -0.000024742 -0.000043297 -0.000006523 -0.000037865 0.000030867 -0.000013228 -0.000055592 0.000016996 0.000081414 0.000021105 0.000001900 -0.000084716 0.000018714 0.000006145 0.000173927 0.000069184 -0.000016159 -0.000083990 0.000102196 -0.000011624 -0.000131403 -0.000074463 -0.000010240 0.000076213 -0.000074186 -0.000005211 -0.000137258 -0.000065027 -0.000000192 0.000157994 -0.000043124 -0.000000391 0.000099102 0.000047582 0.000002427 -0.000074779 0.000021341 -0.000000098 0.000024039 0.000066787 -0.000004624 -0.000051867 0.000067844 -0.000004876 0.000002732 -0.000031972 0.000081524 0.000011205 0.000005654 -0.000020078 -0.000012941 -0.000003128 -0.000016071 0.000002574 -0.000004706 0.000001986 -0.000004280 -0.000000745 0.000001066 -0.000019631 0.000004578 -0.000005132 0.000025372 0.000001764 -0.000005904 -0.000005628 0.000003882 0.000000411 -0.000000955 -0.000010592 0.000001281 -0.000000812 -0.000008852 -0.000000754 0.000001466 0.000004364 0.000000047 190.14049999999992 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7;s4;s5;s8s10;s9s11;s2s10;s3s11;s1;s8;s9;s12;s13;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000078643 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.14049999999992 0 1 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7;s4;s5;s8s10;s9s11;s2s10;s3s11;s1;s8;s9;s12;s13;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7373.inp" -scrdir="/scratch/" chk=000078643-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 000078643 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000173 0.000051 0.024250 0.005315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 881.6472949658 172 404 172 53 53 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 0 190.14049999999992 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7;s4;s5;s8s10;s9s11;s2s10;s3s11;s1;s8;s9;s12;s13;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417716 0.000000 2.417667 2.962224 0.000000 5.625839 3.729077 6.688201 0.000000 5.625800 6.688159 3.729052 10.406322 0.000000 1.412144 1.360690 3.086060 4.214073 6.686655 0.000000 1.412189 3.086208 1.360721 6.686804 4.213986 2.590186 0.000000 2.428565 2.432368 4.490319 3.738288 8.001466 1.430220 3.808289 0.000000 2.428572 4.490370 2.432396 8.001511 3.738312 3.808230 1.430134 4.809475 0.000000 4.228028 2.462760 5.412794 1.398230 9.141827 2.816659 5.314999 2.446533 6.611138 0.000000 4.228004 5.412817 2.462794 9.141887 1.398219 5.314887 2.816586 6.611118 2.446528 7.843167 0.000000 3.716154 2.830216 5.477509 2.470340 9.130406 2.449025 5.022831 1.403072 6.138138 1.426106 7.763088 0.000000 3.716194 5.477582 2.830274 9.130492 2.470346 5.022791 2.448974 6.138178 1.403119 7.763136 1.426075 7.424575 0.000000 3.645432 1.358359 4.260079 2.464228 7.958949 2.337413 4.440674 2.752161 5.834759 1.423170 6.722486 2.420030 6.835162 0.000000 3.645358 4.260045 1.358335 7.958971 2.464205 4.440500 2.337350 5.834685 2.752154 6.722434 1.423212 6.835065 2.420047 5.503645 0.000000 1.020723 3.284537 3.284504 6.087617 6.087629 2.045811 2.045832 2.499433 2.499474 4.705746 4.705750 3.898445 3.898525 4.383134 4.383083 0.000000 2.657691 3.421579 4.999898 4.632600 8.255659 2.202371 4.058695 1.097252 4.773349 3.441678 6.858470 2.167635 6.165576 3.849241 6.285852 2.279675 0.000000 2.657692 4.999926 3.421579 8.255661 4.632640 4.058644 2.202280 4.773339 1.097236 6.858468 3.441666 6.165516 2.167679 6.285898 3.849217 2.279729 4.487158 0.000000 4.596330 3.926772 6.517436 2.731696 10.124999 3.445794 5.960949 2.169694 6.974121 2.194655 8.744004 1.096635 8.307865 3.428240 7.875525 4.594784 2.494401 6.870852 0.000000 4.596354 6.517497 3.926830 10.125061 2.731794 5.960900 3.445723 6.974142 2.169712 8.744035 2.194668 8.307844 1.096636 7.875607 3.428286 4.594849 6.870889 2.494425 9.134239 0.000000 4.498221 2.082090 4.601601 2.718076 8.157491 3.307611 5.066121 3.850590 6.493694 2.190391 7.027417 3.428917 7.346079 1.099189 5.700444 5.328504 4.947362 7.069994 4.359347 8.422020 0.000000 4.498191 4.601617 2.082110 8.157591 2.717953 5.066000 3.307607 6.493674 3.850593 7.027425 2.190386 7.346046 3.428905 5.700498 1.099196 5.328487 7.069999 4.947349 8.421998 4.359360 5.684806 0.000000 6.186455 4.038835 6.918551 1.015346 10.577336 4.788254 7.107679 4.548605 8.480645 2.104249 9.379485 3.386798 9.516227 2.683041 8.113219 6.763043 5.513929 8.843147 3.742261 10.550087 2.506750 8.175541 0.000000 6.227983 4.564380 7.521050 1.015095 11.249849 4.838584 7.393047 4.090356 8.645621 2.109996 9.953016 2.700070 9.841328 3.385056 8.823129 6.557330 4.817680 8.794175 2.535278 10.798715 3.729621 9.082109 1.743824 0.000000 6.228007 7.521052 4.564391 11.249886 1.015093 7.392958 4.838535 8.645641 4.090434 9.953004 2.109986 9.841299 2.700111 8.823148 3.385050 6.557418 8.794243 4.817792 10.798716 2.535426 9.082040 3.729502 11.468870 12.062774 0.000000 6.186324 6.918391 4.038715 10.577225 1.015345 7.107420 4.788102 8.480496 4.548575 9.379306 2.104217 9.516033 3.386776 8.113074 2.682940 6.762967 8.843050 5.513918 10.549917 3.742351 8.175317 2.506525 10.651981 11.468730 1.743839 0.000000 C10H11N5 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 0 190.14049999999992 AuxInfo=1/0/N:12,13,8,9,14,15,10,11,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2/rA:26NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s2;s1s3;s6;s7;s4;s5;s8s10;s9s11;s2s10;s3s11;s1;s8;s9;s12;s13;s14;s15;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1859979 0.2430594 0.2187386 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= 6328 NPrTT= 32733 LenC2= 5566 LenP2D= 18754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.15D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 164 164 164 166 166 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -660.336018354963 -660.393255995027 -0.057237640064 -660.513032539603 -0.119776544576 -660.511464820085 0.001567719518 -660.548279209423 -0.036814389338 -660.550359715621 -0.002080506198 -660.550514198461 -0.000154482841 -660.550530176583 -0.000015978122 -660.550536251653 -0.000006075070 -660.550611230463 -0.000074978810 -660.550611347642 -0.000000117179 -660.550611431448 -0.000000083806 -660.550611483710 -0.000000052262 -660.550611501784 -0.000000018075 -660.550611501916 -0.000000000132 -660.550611501931 -0.000000000015 -660.550611501939 -0.000000000009 -660.550611502 17 6.573788255155e+02 -3.302433413499e+03 1.102856681516e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281474. 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= 14878 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= 7.79D-15 1.23D-09 XBig12= 8.29D+02 2.43D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.47D+02 4.36D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 5.16D-01 8.74D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 5.88D-04 4.04D-03. 57 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 4.74D-08 2.51D-05. 11 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 3.88D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.29D-15 5.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.038 -0.001 149.553 0.022 -0.053 57.659 531.731 -0.007 344.237 0.062 -0.188 84.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1081.600S 2017-06-13T08:35:06.000+02:00 -14.01435 -14.00102 -14.00101 -13.96998 -13.96996 -9.95507 -9.95506 -9.93981 -9.93980 -9.91150 -9.91149 -9.90477 -9.90476 -9.90168 -9.90167 -0.88135 -0.85140 -0.83385 -0.82141 -0.80218 -0.70884 -0.70742 -0.67790 -0.64202 -0.57989 -0.57528 -0.55848 -0.53640 -0.48761 -0.48720 -0.46588 -0.46507 -0.45907 -0.45096 -0.40413 -0.39477 -0.38122 -0.37902 -0.36796 -0.36762 -0.34802 -0.34560 -0.33065 -0.32890 -0.31302 -0.28027 -0.24121 -0.23372 -0.22363 -0.19428 -0.17341 -0.16097 -0.13588 -0.04004 -0.03715 -0.01694 0.01935 0.05531 0.06179 0.07044 0.10702 0.10754 0.10954 0.11725 0.11919 0.12259 0.14565 0.15416 0.15856 0.16569 0.17529 0.18491 0.20565 0.22054 0.22112 0.24141 0.25214 0.26538 0.27157 0.27218 0.28217 0.28730 0.29619 0.31106 0.31190 0.33334 0.33426 0.33528 0.33949 0.34393 0.36125 0.36843 0.36871 0.37687 0.39043 0.39686 0.40355 0.40737 0.41025 0.42257 0.42751 0.43190 0.44024 0.44449 0.44847 0.45395 0.48072 0.48202 0.50997 0.52057 0.53247 0.55386 0.55900 0.59156 0.59861 0.60609 0.62385 0.63825 0.63982 0.65822 0.66303 0.66363 0.68929 0.69598 0.72572 0.78043 0.79279 0.80393 0.85402 0.85703 0.89003 0.90423 0.90750 0.92127 0.94698 0.95259 0.95572 0.97932 0.98720 0.99138 1.02048 1.04054 1.09644 1.10980 1.15500 1.16623 1.19771 1.20307 1.22693 1.32483 1.35367 1.37507 1.42037 1.44580 1.44852 1.51440 1.58168 22.30458 22.37739 22.51306 22.52049 22.58792 22.59705 22.64787 22.64875 22.74087 22.74404 31.49462 31.50412 31.52144 31.57887 31.59166 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 N N N N N C C C C C C C C C C H H H H H H H H H H H -0.434868 0.029284 0.029285 -0.695110 -0.695102 0.168967 0.169035 -0.354333 -0.354341 0.447019 0.447029 -0.296010 -0.296033 -0.490733 -0.490734 0.291764 0.209687 0.209709 0.221464 0.221471 0.227517 0.227508 0.304381 0.299378 0.299383 0.304385 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 N N N N N C C C C C C C C C C -0.143104 0.029284 0.029285 -0.091352 -0.091335 0.168967 0.169035 -0.144646 -0.144632 0.447019 0.447029 -0.074546 -0.074562 -0.263216 -0.263226 0.00000 -2.61043936e-04 7.98104927e-01 -5.75671392e-03 2.98037538e+02 -1.22020570e-03 1.49552803e+02 2.20732974e-02 -5.31655636e-02 5.76586722e+01 -37.4659 -11.1908 -9.0965 -0.0008 -0.0007 -0.0006 1.7254 36.8134 79.8047 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 -37.4477 36.7655 79.8047 100.2897 150.6260 234.0046 260.9194 273.2747 275.0293 334.5803 336.1199 351.6223 356.5067 357.4518 383.8477 412.6936 419.8659 506.4796 507.8613 515.5776 539.5712 607.9412 625.8336 630.2791 743.4755 749.3361 792.2254 798.7050 804.5300 806.1720 830.2350 881.7236 882.2527 892.0590 926.3149 926.9615 980.2226 981.1255 1020.2306 1024.8733 1146.1545 1153.4708 1214.8057 1232.4758 1306.4004 1310.1149 1317.2185 1329.8572 1336.8744 1362.9434 1393.1583 1393.1888 1481.8515 1498.7034 1507.5895 1545.0479 1580.9858 1619.2676 1619.5204 1639.0801 1639.3527 3091.6806 3092.4743 3108.3601 3108.9482 3136.7314 3137.1377 3555.0922 3569.7127 3570.2117 3709.2748 3709.2968 4.2055 5.6359 5.3524 5.1002 3.9829 4.9371 6.3473 1.1629 1.1647 1.4206 1.2291 2.4562 2.6590 2.9206 3.0629 3.4382 3.8522 2.4500 6.9512 2.3378 1.2887 6.4280 6.9904 8.3528 4.6335 4.2135 6.3509 6.4570 1.5659 1.6331 7.0018 1.4979 1.4903 5.5301 1.3625 1.3541 2.9029 3.0939 1.4844 1.4525 1.2571 1.1655 1.7516 2.7619 1.8468 3.1238 1.7164 3.2576 5.0921 2.8467 2.5256 2.7462 4.6295 3.7115 2.3117 5.8082 2.4300 2.9237 3.3330 1.3960 1.4744 1.0904 1.0907 1.0878 1.0879 1.0972 1.0973 1.0749 1.0444 1.0446 1.1042 1.1042 0.0035 0.0045 0.0201 0.0302 0.0532 0.1593 0.2546 0.0512 0.0519 0.0937 0.0818 0.1789 0.1991 0.2199 0.2659 0.3450 0.4001 0.3703 1.0563 0.3661 0.2211 1.3997 1.6131 1.9550 1.5090 1.3939 2.3485 2.4269 0.5972 0.6253 2.8435 0.6861 0.6834 2.5928 0.6888 0.6855 1.6434 1.7547 0.9103 0.8989 0.9730 0.9136 1.5230 2.4718 1.8571 3.1590 1.7546 3.3944 5.3620 3.1156 2.8882 3.1405 5.9896 4.9117 3.0957 8.1691 3.5786 4.5167 5.1505 2.2098 2.3346 6.1410 6.1454 6.1924 6.1956 6.3605 6.3625 8.0044 7.8413 7.8452 8.9511 8.9512 0.0004 8.7892 3.6096 0.0001 5.0386 1.3515 2.6855 0.0200 509.1676 0.0043 101.5961 0.0004 46.9837 3.2014 0.1538 0.0001 13.2868 0.0004 13.4556 31.1447 58.1341 5.6079 0.4588 5.4372 3.6066 0.0006 0.1592 30.7167 138.5430 0.0050 0.0215 0.0259 25.7456 5.7862 0.0001 0.0407 12.2481 5.5359 1.1199 13.7159 8.4746 18.1703 25.4195 4.2430 227.1915 23.4270 1.0876 0.8850 36.5280 9.5432 42.6375 3.6916 1479.2309 77.7927 10.2837 0.5716 313.7764 38.4652 1.9878 46.3691 227.2253 42.4458 68.9836 32.5223 14.1920 30.3764 26.2424 13.8035 153.2558 16.3408 11.8556 25.9700 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 0.16 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 -0.34 0.00 0.00 0.34 0.00 0.00 -0.30 0.00 0.00 0.30 0.00 0.00 0.35 0.00 0.00 -0.35 0.00 0.00 0.15 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.15 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 -0.23 0.00 0.00 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