Gaussian 09 GINC-KIMIK2019 CBGUSER 000277118 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 238.18329999999986 0 1 AuxInfo=1/0/N:11,12,16,17,7,8,13,14,18,19,10,15,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;;s7s10;s8s10;s9;s9;;s13s15;s14s15;s4s10;s5s15;s7;s8;s11;s12;s13;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19030.inp" -scrdir="/scratch/" chk=000277118.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 000277118 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 4 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 15 16 17 3 6 26 3 9 18 19 7 8 11 20 12 21 13 14 11 12 18 22 23 16 24 17 25 16 17 19 27 28 1.3588 1.4271 1.0307 1.2637 1.44 1.1565 1.1563 1.4122 1.409 1.392 1.0889 1.3915 1.0921 1.4066 1.4066 1.4064 1.4072 1.4299 1.0925 1.0928 1.3937 1.0901 1.3937 1.0901 1.4063 1.4063 1.4319 1.0919 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 3 1 1 1 7 6 6 11 6 6 12 2 2 13 11 11 12 7 7 10 8 8 10 9 9 16 9 9 17 16 16 17 13 13 15 14 14 15 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 26 26 9 2 7 8 8 11 20 20 12 21 21 13 14 14 12 18 18 10 22 22 10 23 23 16 24 24 17 25 25 17 19 19 15 27 27 15 28 28 118.732 122.2037 119.0643 118.4974 114.6301 116.8386 122.4852 120.6762 119.3911 120.99 119.6189 119.404 120.4603 120.1357 119.2489 119.251 121.1347 120.1719 119.8941 119.9341 120.1465 119.9389 119.9146 120.2103 119.9242 119.8655 119.2632 120.2885 120.4468 119.2634 120.2885 120.4466 120.5043 119.7469 119.7488 119.916 120.0767 120.0073 119.9158 120.0767 120.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 4 5 4 5 18 19 18 19 10 15 10 15 22 27 22 27 -1 -1 -2 -2 179.9875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9999 180.0217 179.9893 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 26 3 3 26 26 9 3 3 1 1 8 8 1 1 7 7 6 6 20 20 6 6 21 21 2 2 14 14 2 2 13 13 12 12 18 18 11 11 18 18 9 9 24 24 9 9 25 25 17 17 19 19 16 16 19 19 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 3 3 6 6 6 6 3 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 2 2 7 8 7 8 1 13 14 11 20 11 20 12 21 12 21 10 22 10 22 10 23 10 23 16 24 16 24 17 25 17 25 7 22 7 22 8 23 8 23 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 28 179.9898 0.008 -179.9359 0.0711 0.0464 -179.9466 179.98 93.438 -93.4208 -179.991 0.0102 0.0022 -179.9966 179.9916 -0.0098 -0.0011 179.9974 -0.0014 179.9992 179.9974 -0.002 -0.0008 -179.9996 -179.9993 0.0018 172.4222 -7.1374 -0.5859 179.8545 -172.422 7.1375 0.586 -179.8546 -0.0005 179.9989 179.999 -0.0016 0.0016 -179.9996 -179.9979 0.001 0.3041 -179.7983 179.863 -0.2394 -0.3042 179.7982 -179.863 0.2395 -0.0327 -179.9304 179.9098 0.0121 0.0328 179.9304 -179.9098 -0.0121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7074 LenP2D= 23197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.40D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00446 0.01240 0.01463 0.01636 0.01693 0.01776 0.01844 0.01892 0.01957 0.01998 0.02024 0.02044 0.02050 0.02054 0.02063 0.02070 0.02083 0.02088 0.02095 0.02107 0.02122 0.02125 0.02296 0.05631 0.07248 0.07369 0.07673 0.13407 0.15521 0.15855 0.15969 0.15985 0.16002 0.16006 0.16015 0.16029 0.19680 0.20961 0.21439 0.22024 0.22253 0.22917 0.23099 0.23691 0.24854 0.24930 0.25614 0.26104 0.32229 0.34433 0.34513 0.34550 0.34584 0.34588 0.34757 0.34808 0.34895 0.37748 0.40516 0.40601 0.40833 0.41016 0.41412 0.41515 0.42645 0.42697 0.43867 0.44158 0.44580 0.44712 0.45534 0.45858 0.46614 0.47451 0.56079 0.68707 1.02063 1.30118 RFO step: Lambda=-7.00138197D-07. 1 2 3 0.00292404 0.00000480 0.00000000 0.00000186 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.57838 2.65580 1.95152 2.48341 2.69405 2.26173 2.26155 2.68700 2.68738 2.65270 2.07165 2.65116 2.06361 2.68593 2.69511 2.68952 2.69235 2.71572 2.06752 2.06799 2.65479 2.06772 2.64967 2.06644 2.68922 2.69566 2.71728 2.06742 2.06845 2.12725 2.04587 2.11007 1.99745 1.93416 2.06501 2.12327 2.09491 2.09575 2.09671 2.09073 2.08738 2.08573 2.11008 2.00684 2.18906 2.08728 2.08001 2.10075 2.10242 2.09999 2.09528 2.08792 2.10834 2.09195 2.08290 2.10366 2.06553 2.11400 2.09331 2.08507 2.10480 2.08694 2.09879 2.09745 2.09300 2.10224 2.08794 2.10217 2.09984 2.08118 3.14223 3.14029 3.14148 3.14188 -3.14134 -0.00205 3.12962 -0.01246 -0.00959 3.13152 3.13357 3.13501 -0.00833 -3.14153 -0.00054 0.00054 3.14153 3.14131 -0.00036 -0.00078 3.14074 -0.00008 3.14129 -3.14107 0.00030 0.00056 -3.14149 -3.14096 0.00018 3.13967 -0.00151 -0.00028 -3.14146 -3.13970 0.00122 0.00007 3.14099 -0.00013 -3.14150 -3.14153 0.00029 -0.00011 -3.14125 3.14128 0.00015 0.00009 -3.14121 3.14126 -0.00004 0.00034 3.14146 -3.14058 0.00055 0.00031 -3.14157 -3.14124 0.00006 -0.00053 3.14153 3.14102 -0.00011 0.00007 -0.00001 -0.00001 -0.00003 0.00015 -0.00017 -0.00019 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00012 0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00016 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00004 0.00004 0.00003 -0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00016 0.00002 -0.00001 -0.00005 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00029 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00017 0.00022 0.00002 -0.00014 0.00032 0.00009 0.00008 -0.00001 -0.00004 0.00005 -0.00004 0.00002 -0.00001 -0.00001 -0.00011 -0.00007 -0.00001 0.00001 -0.00001 -0.00002 0.00004 -0.00004 0.00007 -0.00003 -0.00002 -0.00007 0.00004 -0.00002 -0.00003 -0.00017 0.00046 -0.00029 -0.00005 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00000 -0.00041 0.00025 0.00016 -0.00003 0.00000 0.00003 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00009 0.00002 0.00007 -0.00011 0.00007 0.00004 0.00006 -0.00009 0.00003 -0.00002 0.00010 -0.00007 0.00001 -0.00002 0.00001 -0.00021 0.00200 0.00021 -0.00028 -0.00065 -0.00027 -0.00031 -0.00029 -0.00070 -0.00068 0.00184 0.00022 0.00012 0.00011 0.00005 0.00009 0.00003 -0.00017 -0.00023 -0.00014 -0.00020 0.00004 0.00000 0.00010 0.00006 0.00007 0.00002 0.00013 0.00008 0.00045 -0.00008 0.00055 0.00002 -0.00017 0.00038 -0.00028 0.00027 -0.00012 -0.00008 -0.00006 -0.00003 0.00006 0.00011 0.00001 0.00006 -0.00050 -0.00050 0.00005 0.00004 -0.00004 0.00019 -0.00059 -0.00037 0.00017 0.00018 0.00056 0.00057 0.00010 -0.00013 -0.00029 -0.00052 0.00048 -0.00025 -0.00007 0.00034 0.00040 -0.00033 -0.00034 0.00009 0.00011 -0.00002 0.00001 -0.00002 -0.00001 -0.00033 0.00016 0.00002 0.00003 -0.00004 0.00000 0.00001 0.00006 0.00003 0.00008 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00001 0.00019 -0.00070 0.00051 -0.00021 -0.00046 0.00012 0.00002 -0.00014 0.00008 -0.00015 0.00007 0.00006 -0.00005 -0.00001 0.00070 -0.00059 -0.00011 -0.00004 0.00009 -0.00004 0.00001 0.00010 -0.00012 0.00003 0.00003 -0.00006 -0.00002 0.00021 -0.00019 0.00021 -0.00024 0.00003 -0.00006 0.00005 0.00001 0.00016 -0.00020 0.00005 -0.00019 0.00021 -0.00002 -0.00028 0.00023 0.00024 0.00001 -0.00041 -0.00004 0.00135 0.00188 0.00097 0.00150 0.00204 -0.00140 -0.00180 0.00038 0.00035 -0.00014 -0.00017 -0.00023 -0.00024 0.00031 0.00029 -0.00012 -0.00005 -0.00010 -0.00003 -0.00022 -0.00012 -0.00020 -0.00010 -0.00123 -0.00018 -0.00085 0.00020 0.00125 -0.00018 0.00083 -0.00060 0.00022 0.00015 0.00025 0.00018 -0.00005 -0.00014 -0.00008 -0.00018 0.00062 0.00076 -0.00046 -0.00032 -0.00059 -0.00086 0.00086 0.00059 -0.00037 -0.00051 -0.00051 -0.00065 0.00036 0.00062 0.00050 0.00076 0.00030 -0.00003 -0.00005 0.00019 0.00072 -0.00024 -0.00026 0.00008 0.00008 0.00004 -0.00004 0.00000 -0.00002 -0.00034 0.00005 -0.00005 0.00002 -0.00003 -0.00001 -0.00001 0.00010 -0.00001 0.00015 -0.00004 -0.00001 -0.00007 0.00000 -0.00001 -0.00002 0.00002 -0.00025 0.00023 -0.00026 -0.00048 0.00009 0.00007 -0.00017 0.00009 -0.00011 0.00002 0.00007 -0.00006 -0.00001 0.00029 -0.00034 0.00005 -0.00007 0.00009 -0.00002 0.00003 0.00006 -0.00009 0.00005 0.00003 -0.00008 -0.00011 0.00023 -0.00011 0.00010 -0.00017 0.00006 0.00000 -0.00004 0.00004 0.00013 -0.00011 -0.00002 -0.00018 0.00019 -0.00002 -0.00050 0.00224 0.00045 -0.00026 -0.00106 -0.00032 0.00104 0.00159 0.00027 0.00082 0.00388 -0.00118 -0.00169 0.00049 0.00040 -0.00005 -0.00014 -0.00039 -0.00047 0.00016 0.00009 -0.00008 -0.00005 0.00000 0.00003 -0.00015 -0.00010 -0.00007 -0.00003 -0.00078 -0.00026 -0.00030 0.00022 0.00108 0.00020 0.00056 -0.00033 0.00010 0.00007 0.00019 0.00016 0.00002 -0.00003 -0.00007 -0.00012 0.00012 0.00026 -0.00041 -0.00027 -0.00063 -0.00067 0.00026 0.00022 -0.00019 -0.00033 0.00006 -0.00008 0.00045 0.00049 0.00020 0.00024 2.57869 2.65577 1.95147 2.48360 2.69478 2.26150 2.26129 2.68708 2.68745 2.65273 2.07162 2.65116 2.06359 2.68559 2.69516 2.68947 2.69238 2.71568 2.06752 2.06797 2.65489 2.06770 2.64982 2.06639 2.68921 2.69558 2.71728 2.06740 2.06843 2.12727 2.04562 2.11029 1.99719 1.93368 2.06510 2.12334 2.09474 2.09584 2.09660 2.09075 2.08745 2.08567 2.11007 2.00712 2.18873 2.08733 2.07994 2.10084 2.10240 2.10001 2.09534 2.08783 2.10839 2.09197 2.08282 2.10355 2.06575 2.11388 2.09341 2.08491 2.10486 2.08694 2.09875 2.09749 2.09314 2.10213 2.08792 2.10199 2.10003 2.08116 3.14173 3.14253 3.14193 3.14161 3.14079 -0.00236 3.13066 -0.01086 -0.00932 3.13234 3.13745 3.13383 -0.01002 -3.14104 -0.00014 0.00049 3.14139 3.14091 -0.00083 -0.00061 3.14083 -0.00016 3.14124 -3.14107 0.00033 0.00042 -3.14159 -3.14103 0.00015 3.13889 -0.00176 -0.00059 -3.14124 -3.13862 0.00141 0.00062 3.14066 -0.00003 -3.14144 -3.14134 0.00044 -0.00009 -3.14128 3.14121 0.00003 0.00021 -3.14094 3.14085 -0.00031 -0.00030 3.14079 -3.14031 0.00077 0.00012 3.14128 -3.14118 -0.00002 -0.00008 -3.14117 3.14122 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000290 0.000046 0.009906 0.002925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.115035e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 4 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 15 16 17 3 6 26 3 9 18 19 7 8 11 20 12 21 13 14 11 12 18 22 23 16 24 17 25 16 17 19 27 28 1.3644 1.4054 1.0327 1.3142 1.4256 1.1969 1.1968 1.4219 1.4221 1.4037 1.0963 1.4029 1.092 1.4213 1.4262 1.4232 1.4247 1.4371 1.0941 1.0943 1.4049 1.0942 1.4021 1.0935 1.4231 1.4265 1.4379 1.094 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 3 3 6 3 1 1 1 7 6 6 11 6 6 12 2 2 13 11 11 12 7 7 10 8 8 10 9 9 16 9 9 17 16 16 17 13 13 15 14 14 15 1 1 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 26 26 9 2 7 8 8 11 20 20 12 21 21 13 14 14 12 18 18 10 22 22 10 23 23 16 24 24 17 25 25 17 19 19 15 27 27 15 28 28 121.8824 117.2196 120.8979 114.4453 110.8193 118.3163 121.6544 120.0293 120.0774 120.1326 119.79 119.598 119.5034 120.8985 114.9832 125.4241 119.5926 119.176 120.3644 120.4596 120.3203 120.0505 119.6292 120.799 119.8597 119.3413 120.5308 118.346 121.1232 119.9378 119.4659 120.5962 119.5731 120.2518 120.1751 119.9203 120.4493 119.6304 120.4454 120.3117 119.2429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A42 A43 A44 4 5 4 18 19 18 10 15 10 22 27 22 -1 -1 -2 180.0365 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0 179.9256 179.9934 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 6 26 3 3 26 26 9 3 3 1 1 8 8 1 1 7 7 6 6 20 20 6 6 21 21 2 2 14 14 2 2 13 13 12 12 18 18 11 11 18 18 9 9 24 24 9 9 25 25 17 17 19 19 16 16 19 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 3 3 6 6 6 6 3 9 9 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 2 2 7 8 7 8 1 13 14 11 20 11 20 12 21 12 21 10 22 10 22 10 23 10 23 16 24 16 24 17 25 17 25 7 22 7 22 8 23 8 23 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 180.0147 -0.1172 179.3139 -0.7136 -0.5494 179.423 179.5403 179.6227 -0.4774 -179.9962 -0.031 0.0309 179.9961 179.9835 -0.0206 -0.0445 179.9513 -0.0047 179.9825 -179.9701 0.0171 0.0323 -179.994 -179.9635 0.0102 179.8899 -0.0864 -0.0162 -179.9925 -179.8917 0.0698 0.0039 179.9654 -0.0077 -179.9949 -179.9962 0.0165 -0.0063 -179.9802 179.9823 0.0084 0.0052 -179.9779 179.9808 -0.0022 0.0192 179.9925 -179.9418 0.0315 0.0179 180.0011 -179.9797 0.0035 -0.0302 -180.0038 179.9674 -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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.18329999999986 AuxInfo=1/0/N:11,12,16,17,7,8,13,14,18,19,10,15,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;;s7s10;s8s10;s9;s9;;s13s15;s14s15;s4s10;s5s15;s7;s8;s11;s12;s13;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.207828 0.000000 1.358802 1.263694 0.000000 6.803551 8.818546 7.592659 0.000000 8.885202 6.803571 7.576749 14.536112 0.000000 1.427148 3.517582 2.397394 5.377777 9.916048 0.000000 2.418888 4.626331 3.660267 4.837008 11.235130 1.412231 0.000000 2.486360 4.098476 2.837088 4.838121 9.811274 1.408993 2.451534 0.000000 3.548110 1.440014 2.325301 9.832294 5.370859 4.722540 5.947997 5.001697 0.000000 4.217354 6.252855 5.046707 2.586406 12.237513 2.791371 2.425221 2.426315 7.327304 0.000000 3.699617 5.890481 4.816436 3.506074 12.319416 2.421037 1.391958 2.814210 7.140139 1.406371 0.000000 3.742954 5.487081 4.227325 3.507482 11.042904 2.418029 2.812690 1.391535 6.376916 1.407158 2.438694 0.000000 4.403437 2.455920 3.218253 10.470788 4.837356 5.507899 6.732119 5.694368 1.406605 8.017701 7.886276 7.025365 0.000000 4.403148 2.455947 3.218156 10.470646 4.837376 5.507677 6.732299 5.693696 1.406605 8.017486 7.886392 7.024789 2.450121 0.000000 6.305978 4.216596 5.014383 12.200199 2.588222 7.381389 8.674222 7.397225 2.782638 9.810731 9.797492 8.692781 2.423831 2.423826 0.000000 5.743361 3.725256 4.497641 11.652682 3.505497 6.815236 8.079413 6.877694 2.416069 9.252328 9.205046 8.175721 1.393674 2.815205 1.406302 0.000000 5.743144 3.725278 4.497576 11.652559 3.505523 6.815061 8.079567 6.877143 2.416074 9.252147 9.205149 8.175232 2.815211 1.393677 1.406297 2.441947 0.000000 5.647092 7.669542 6.450218 1.156530 13.495344 4.221247 3.729793 3.730818 8.706253 1.429877 2.454979 2.456153 9.364996 9.364775 11.120793 10.568476 10.568285 0.000000 7.732150 5.647647 6.429417 13.481155 1.156337 8.779799 10.089287 8.720448 4.214522 11.144361 11.188978 9.978430 3.730231 3.730244 1.431885 2.454835 2.454853 12.423962 0.000000 2.639193 4.725256 3.993850 5.648425 11.499816 2.182558 1.088871 3.442028 6.135181 3.409998 2.149733 3.901552 6.933571 6.934056 8.913604 8.306566 8.306974 4.602693 10.344256 0.000000 2.741731 3.753590 2.533264 5.658004 8.885329 2.176747 3.442046 1.092145 4.379294 3.417515 3.906350 2.157576 5.011000 5.009882 6.552507 6.083667 6.082753 4.611550 7.823308 4.347660 0.000000 4.573714 6.781536 5.779101 3.489440 13.329829 3.414482 2.156185 3.906711 8.087432 2.168882 1.092534 3.427551 8.837279 8.837591 10.787494 10.179278 10.179552 2.679902 12.191625 2.475367 4.998855 0.000000 4.636730 6.152859 4.894246 3.490707 11.170871 3.411365 3.905417 2.155840 6.864021 2.169255 3.427306 1.092766 7.438630 7.437814 8.952252 8.478761 8.478051 2.680725 10.158119 4.994264 2.484977 4.327473 0.000000 4.276595 2.682037 3.274984 10.178991 5.660337 5.315048 6.458666 5.552827 2.171109 7.755752 7.587662 6.836654 1.090145 3.435802 3.416015 2.161139 3.905310 9.084320 4.613338 6.639148 4.969346 8.502862 7.286362 0.000000 4.276068 2.682080 3.274814 10.178733 5.660369 5.314641 6.458998 5.551608 2.171109 7.755359 7.587875 6.835609 3.435802 1.090146 3.416011 3.905305 2.161141 9.083917 4.613357 6.640044 4.967352 8.503434 7.284889 4.332977 0.000000 1.030724 2.450419 2.097981 7.326700 9.252257 2.127989 2.590478 3.401905 3.889489 4.777010 3.978390 4.545043 4.740114 4.739828 6.666369 6.093292 6.093074 6.182841 8.096775 2.362952 3.763397 4.670610 5.513106 4.576402 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.11882 -14.09663 -14.06205 -14.01700 -14.01486 -9.99324 -9.97322 -9.96226 -9.95990 -9.94954 -9.94736 -9.94649 -9.94465 -9.94429 -9.94060 -9.94057 -9.93751 -9.93587 -9.93585 -1.03907 -0.89958 -0.86103 -0.85890 -0.82705 -0.81441 -0.75522 -0.72296 -0.72070 -0.71613 -0.66705 -0.61457 -0.60711 -0.58895 -0.57329 -0.53408 -0.52785 -0.52248 -0.50187 -0.46303 -0.44948 -0.43190 -0.42931 -0.42552 -0.41670 -0.41107 -0.40328 -0.38391 -0.38206 -0.37437 -0.36699 -0.35075 -0.34986 -0.33586 -0.32412 -0.31128 -0.30882 -0.30495 -0.30278 -0.28955 -0.26818 -0.26265 -0.26094 -0.22597 -0.21529 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1.423232 0.000000 3.738316 5.569922 4.274406 3.573569 11.173679 2.441596 2.826623 1.402931 6.456194 1.424733 2.456107 0.000000 4.605294 2.400884 3.574545 11.281601 4.910328 5.923668 7.017513 6.415387 1.421333 8.684253 8.318820 7.816422 0.000000 4.158098 2.534453 2.796345 9.913865 4.913226 5.092497 6.449700 5.032820 1.426189 7.482427 7.514371 6.340777 2.460950 0.000000 6.307188 4.258205 5.011617 12.367539 2.634682 7.412923 8.703125 7.475531 2.836729 9.914935 9.858836 8.794966 2.448090 2.455171 0.000000 5.901543 3.708561 4.755249 12.406812 3.569415 7.162599 8.327939 7.495553 2.454083 9.851224 9.591270 8.877866 1.404854 2.839454 1.423074 0.000000 5.554098 3.790118 4.195230 11.173074 3.571894 6.486685 7.850587 6.346982 2.448672 8.805167 8.897821 7.605657 2.827917 1.402145 1.426481 2.462462 0.000000 5.676832 7.755531 6.524870 1.196857 13.651424 4.271948 3.765760 3.770714 8.793110 1.437096 2.481661 2.484143 10.099094 8.794739 11.243070 11.241179 10.080936 0.000000 7.735409 5.695685 6.426130 13.648046 1.196758 8.811597 10.120777 8.794261 4.274650 11.247620 11.252063 10.077060 3.763334 3.766938 1.437924 2.480846 2.482839 12.545861 0.000000 2.654650 4.682847 4.018034 5.732656 11.540754 2.188296 1.096271 3.457293 6.079595 3.444495 2.168276 3.922892 6.994059 6.812494 8.909598 8.363382 8.207603 4.647555 10.345333 0.000000 2.708613 3.847742 2.553268 5.742543 8.998282 2.178172 3.448975 1.092013 4.464622 3.452904 3.929063 2.175810 5.871848 4.188043 6.642485 6.819567 5.431524 4.657429 7.906042 4.354671 0.000000 4.594732 6.793923 5.828638 3.551182 13.422519 3.440857 2.169260 3.931213 8.092585 2.182261 1.094086 3.447694 9.185941 8.532784 10.838967 10.496130 9.925036 2.706049 12.246123 2.496280 5.023148 0.000000 4.630329 6.255511 4.941369 3.548908 11.322926 3.435137 3.920925 2.166687 6.970828 2.180689 3.445716 1.094331 8.372894 6.638754 9.078834 9.323385 7.798225 2.704513 10.280199 5.017196 2.508573 4.349361 0.000000 4.634416 2.564196 3.870054 11.480314 5.746037 6.024961 6.949857 6.737093 2.166621 8.850924 8.313101 8.133993 1.094188 3.442475 3.448622 2.181727 3.921770 10.285265 4.658817 6.755892 6.352099 9.089950 8.802998 0.000000 3.837954 2.798290 2.520451 9.000515 5.738329 4.511156 5.921023 4.202792 2.182679 6.659115 6.850147 5.435404 3.448888 1.093511 3.450243 3.932900 2.173152 7.914012 4.653384 6.439903 3.260336 7.907703 5.639180 4.338285 0.000000 1.032700 2.324628 2.053560 7.436779 9.216739 2.128884 2.635655 3.404270 3.748038 4.835309 4.034012 4.568004 4.581018 4.678844 6.582728 5.958516 6.029074 6.251248 8.020250 2.416021 3.737236 4.734956 5.530949 4.365058 4.563120 0.000000 6.779752 4.575097 5.715401 13.408099 3.547037 8.090870 9.190249 8.510870 3.447777 10.828848 10.492796 9.902683 2.174465 3.933451 2.182086 1.094029 3.452724 12.233292 2.704114 9.134692 7.874650 11.357926 10.382208 2.524854 5.026916 6.718890 0.000000 6.245938 4.696796 4.885393 11.336952 3.542671 7.018173 8.422054 6.665500 3.444615 9.105223 9.358177 7.817375 3.922418 2.171015 2.181391 3.450017 1.094577 10.299553 2.699366 8.888366 5.659764 10.418440 7.857874 5.016333 2.511166 6.835412 4.351124 0.000000 1.5288172 0.1076542 0.1005739 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= 192 193 193 193 193 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7069 LenP2D= 23163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.80D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 192 192 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -811.245388340226 -811.230116534247 0.015271805980 -811.416655505455 -0.186538971209 -811.430177392668 -0.013521887213 -811.470051425687 -0.039874033018 -811.474378557562 -0.004327131875 -811.474948023157 -0.000569465595 -811.474966201458 -0.000018178301 -811.474977878617 -0.000011677159 -811.475079615359 -0.000101736742 -811.475079356584 0.000000258776 -811.475079895830 -0.000000539246 -811.475079919826 -0.000000023996 -811.475080007054 -0.000000087228 -811.475080009615 -0.000000002561 -811.475080009739 -0.000000000123 -811.475080009760 -0.000000000021 -811.475080009787 -0.000000000027 -811.475080010 18 8.082400074120e+02 -4.125378204862e+03 1.386257353929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.61527602e-01 -1.67109599e+00 3.62584653e-04 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 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.016525025 0.008451986 -0.000018966 -0.031522444 -0.026282788 0.000017052 0.021759595 0.026543682 0.000019056 0.080212280 0.038630835 -0.000015475 -0.082365899 0.033973444 -0.000000078 -0.014252823 -0.015047002 0.000005115 -0.001911366 -0.001278337 0.000003004 -0.011478255 0.005382333 0.000002300 0.018143426 -0.005844075 -0.000017560 0.010510431 0.005242043 0.000012025 0.007511955 -0.008035850 -0.000005544 -0.000983192 0.008185598 0.000004167 0.003239143 -0.001896442 -0.004815292 0.003247228 -0.001895315 0.004817433 -0.011521905 0.004678574 -0.000004244 -0.002134266 0.001735683 -0.009815409 -0.002131418 0.001737962 0.009815932 -0.072618387 -0.035207624 0.000001850 0.075164895 -0.031390782 0.000002127 -0.001479481 -0.004668498 -0.000002650 -0.000981528 -0.001933495 -0.000000166 0.001160193 -0.000092211 -0.000000702 0.000396453 0.000747706 0.000000962 0.001789193 -0.001362729 -0.001686267 0.001789098 -0.001362418 0.001686426 -0.005760211 -0.000626550 -0.000005082 -0.001154209 0.000807219 -0.000914984 -0.001153529 0.000807051 0.000914969 0.082365899 0.020127135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -811.496838064110 -811.496928269411 -0.000090205301 -811.496926384371 0.000001885040 -811.496928970228 -0.000002585857 -811.496929761508 -0.000000791280 -811.496930180282 -0.000000418774 -811.496930181495 -0.000000001213 -811.496930181907 -0.000000000412 -811.496930181973 -0.000000000066 -811.496930182009 -0.000000000036 -811.496930182 10 8.074609552174e+02 -4.109302612582e+03 1.378681766047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15920 0.83096 0.83540 0.74800 0.94020 1.02958 1.11808 0.09251 0.26601 0.37568 1.15989 0.83008 0.89642 0.83802 0.88072 1.05108 0.93420 0.01044 0.27558 0.28232 1.16005 0.82994 0.91212 0.87696 0.84415 1.04443 0.91588 -0.02757 0.21317 0.24134 1.16045 0.82962 0.95365 0.76772 1.01705 0.84293 0.83968 0.16925 0.21403 0.22453 1.16046 0.82961 0.95415 0.76814 1.02747 0.84297 0.82809 0.16646 0.21450 0.22490 1.17439 0.81413 0.77114 0.28222 0.84216 0.90136 0.83223 -0.08476 -0.10958 0.09043 1.17433 0.81415 0.74804 0.54552 0.90669 0.89632 0.82922 0.06930 0.18102 0.23234 1.17432 0.81413 0.75082 0.53799 0.95123 0.87071 0.81077 0.11739 0.12557 0.19433 1.17442 0.81406 0.77282 0.35517 0.86140 0.88331 0.82731 -0.03110 0.02559 0.13969 1.17429 0.81411 0.75350 0.39565 0.87963 0.89837 0.85502 -0.12941 -0.14089 0.09950 1.17441 0.81404 0.75626 0.56174 0.94343 0.87105 0.78747 0.14356 0.11127 0.18202 1.17441 0.81400 0.75520 0.57463 0.90714 0.89767 0.79554 0.02851 0.18463 0.21473 1.17439 0.81406 0.75612 0.54898 0.91293 0.89449 0.80421 0.03176 0.18265 0.21190 1.17436 0.81409 0.75323 0.53609 0.94639 0.87102 0.80324 0.09194 0.10229 0.18463 1.17431 0.81409 0.75637 0.39813 0.87776 0.89611 0.85011 -0.12587 -0.12217 0.08394 1.17441 0.81404 0.75550 0.56310 0.94567 0.86542 0.79377 0.15296 0.10273 0.18364 1.17441 0.81401 0.75467 0.57359 0.90827 0.89289 0.80150 0.03339 0.18610 0.21125 1.17459 0.81368 0.78692 0.32682 0.92390 0.80805 0.80031 0.15933 0.24099 0.21938 1.17459 0.81368 0.78736 0.32951 0.93014 0.80663 0.79415 0.15278 0.23813 0.22381 0.51262 0.25147 0.51059 0.21693 0.51257 0.22677 0.51250 0.22681 0.51081 0.23061 0.51096 0.22323 0.48325 0.20064 0.51272 0.22605 0.51263 0.22876 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N N N C C C C C C C C C C C C C C H H H H H H H H H -0.395604 -0.158747 -0.010468 -0.018915 -0.016735 0.486264 -0.396917 -0.347261 0.177340 0.400231 -0.345240 -0.346466 -0.331479 -0.277278 0.397226 -0.351213 -0.350081 -0.253963 -0.250768 0.235907 0.272480 0.260650 0.260697 0.258580 0.265811 0.316103 0.261231 0.258618 0.00000 3.36716632e-01 -1.37690917e+00 -8.25972836e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8558 -3.4998 -2.0994 4.1699 -189.4404 -101.4443 -109.7095 -3.6698 -5.1281 6.5976 -55.9090 32.0871 23.8219 -3.6698 -5.1281 6.5976 0.9723 -0.1036 -20.8176 7.6122 -206.5229 -141.6728 -10.7845 0.4965 -14.4317 -4.4702 -19084.4657 -718.4041 -386.8889 4.6412 -509.9535 -0.7046 -154.2065 -261.4782 -190.4969 -2305.7188 -2255.8064 -170.1392 -108.3521 -97.4223 -2.6373 0 -811.4969302 6.932E-9 7.185E-5 -41.5669929,23.8559887,17.7110042,-2.7283887,-3.8126204,4.905166 C01 [X(C14H9N5)] 0.3367166 -1.3769092 -0.8259728 @ 0.000068705 -0.000049915 -0.000104111 0.000200896 -0.000163727 0.000079730 -0.000105861 0.000040412 0.000159101 -0.000144772 -0.000064178 -0.000055325 0.000204573 -0.000005220 -0.000004372 -0.000071740 0.000018313 -0.000084046 0.000036139 0.000006219 -0.000005680 0.000011498 0.000006470 0.000037113 -0.000216783 0.000053687 -0.000187133 0.000045006 -0.000013933 -0.000005570 -0.000008471 -0.000007115 0.000004691 -0.000003617 0.000001521 0.000002246 0.000156758 0.000028449 0.000021506 0.000007288 0.000038852 0.000008715 0.000036723 0.000099589 0.000012418 -0.000031970 0.000017788 0.000030559 -0.000027912 0.000011925 0.000051339 0.000123209 0.000075352 0.000065133 -0.000227486 -0.000074712 -0.000030192 -0.000007687 0.000011959 0.000002723 0.000004209 -0.000002028 -0.000010846 0.000004137 0.000008278 0.000008327 0.000005101 -0.000004839 -0.000002315 -0.000024843 -0.000001473 0.000005306 0.000000665 -0.000019413 -0.000013019 -0.000023677 -0.000002481 0.000018746 0.000004446 0.000002371 -0.000003975 -0.000014533 -0.000012151 -0.000001072 238.18329999999986 AuxInfo=1/0/N:11,12,16,17,7,8,13,14,18,19,10,15,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;;s7s10;s8s10;s9;s9;;s13s15;s14s15;s4s10;s5s15;s7;s8;s11;s12;s13;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000277118 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H9N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 238.18329999999986 0 1 AuxInfo=1/0/N:11,12,16,17,7,8,13,14,18,19,10,15,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;;s7s10;s8s10;s9;s9;;s13s15;s14s15;s4s10;s5s15;s7;s8;s11;s12;s13;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20235.inp" -scrdir="/scratch/" chk=000277118-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 000277118 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000079 0.052879 0.020465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.622503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1111.6629868821 208 492 208 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.18329999999986 AuxInfo=1/0/N:11,12,16,17,7,8,13,14,18,19,10,15,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;;s7s10;s8s10;s9;s9;;s13s15;s14s15;s4s10;s5s15;s7;s8;s11;s12;s13;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.205281 0.000000 1.364422 1.314162 0.000000 6.873671 8.946679 7.707171 0.000000 8.926607 6.892186 7.610305 14.736569 0.000000 1.405389 3.534001 2.421233 5.468804 9.984484 0.000000 2.427485 4.624676 3.694910 4.913001 11.304782 1.421900 0.000000 2.468843 4.173213 2.872862 4.916896 9.917618 1.422097 2.463337 0.000000 3.511230 1.425632 2.304356 9.963746 5.471409 4.720385 5.933142 5.063149 0.000000 4.239780 6.328021 5.114010 2.633952 12.375266 2.834854 2.452196 2.458651 7.398352 0.000000 3.715856 5.917958 4.867185 3.571429 12.419716 2.448050 1.403746 2.837138 7.159641 1.423231 0.000000 3.738316 5.569922 4.274405 3.573569 11.173679 2.441595 2.826623 1.402931 6.456194 1.424733 2.456106 0.000000 4.605294 2.400883 3.574544 11.281601 4.910328 5.923668 7.017513 6.415387 1.421333 8.684253 8.318820 7.816422 0.000000 4.158098 2.534453 2.796345 9.913865 4.913226 5.092497 6.449701 5.032820 1.426190 7.482427 7.514371 6.340777 2.460951 0.000000 6.307188 4.258204 5.011617 12.367539 2.634682 7.412923 8.703125 7.475530 2.836729 9.914935 9.858835 8.794965 2.448090 2.455171 0.000000 5.901542 3.708560 4.755248 12.406811 3.569415 7.162599 8.327939 7.495552 2.454083 9.851223 9.591270 8.877865 1.404854 2.839454 1.423073 0.000000 5.554098 3.790118 4.195230 11.173074 3.571894 6.486685 7.850587 6.346982 2.448672 8.805167 8.897821 7.605656 2.827917 1.402145 1.426481 2.462462 0.000000 5.676832 7.755531 6.524870 1.196857 13.651425 4.271949 3.765760 3.770715 8.793111 1.437096 2.481660 2.484144 10.099095 8.794740 11.243070 11.241178 10.080936 0.000000 7.735409 5.695684 6.426130 13.648045 1.196759 8.811596 10.120777 8.794261 4.274650 11.247620 11.252062 10.077059 3.763334 3.766937 1.437924 2.480846 2.482839 12.545861 0.000000 2.654649 4.682847 4.018034 5.732656 11.540753 2.188296 1.096271 3.457292 6.079594 3.444495 2.168277 3.922892 6.994059 6.812494 8.909597 8.363381 8.207603 4.647555 10.345332 0.000000 2.708613 3.847743 2.553268 5.742542 8.998282 2.178172 3.448976 1.092013 4.464623 3.452904 3.929062 2.175809 5.871848 4.188044 6.642485 6.819567 5.431525 4.657429 7.906042 4.354671 0.000000 4.594732 6.793923 5.828638 3.551182 13.422519 3.440857 2.169259 3.931212 8.092584 2.182260 1.094086 3.447694 9.185941 8.532784 10.838967 10.496129 9.925036 2.706048 12.246122 2.496280 5.023147 0.000000 4.630329 6.255511 4.941368 3.548908 11.322926 3.435136 3.920925 2.166687 6.970828 2.180689 3.445715 1.094331 8.372894 6.638754 9.078833 9.323384 7.798225 2.704514 10.280198 5.017196 2.508572 4.349360 0.000000 4.634416 2.564195 3.870053 11.480314 5.746037 6.024961 6.949857 6.737093 2.166621 8.850924 8.313100 8.133993 1.094188 3.442475 3.448622 2.181727 3.921771 10.285265 4.658817 6.755892 6.352099 9.089950 8.802998 0.000000 3.837954 2.798290 2.520451 9.000515 5.738329 4.511156 5.921023 4.202792 2.182680 6.659115 6.850147 5.435403 3.448888 1.093511 3.450243 3.932900 2.173153 7.914012 4.653384 6.439902 3.260336 7.907702 5.639179 4.338286 0.000000 1.032700 2.324629 2.053561 7.436779 9.216739 2.128885 2.635655 3.404270 3.748038 4.835309 4.034012 4.568004 4.581018 4.678844 6.582728 5.958515 6.029074 6.251248 8.020250 2.416020 3.737236 4.734956 5.530949 4.365058 4.563120 0.000000 6.779752 4.575097 5.715400 13.408099 3.547037 8.090870 9.190249 8.510870 3.447776 10.828848 10.492796 9.902682 2.174465 3.933450 2.182086 1.094030 3.452724 12.233292 2.704114 9.134692 7.874650 11.357925 10.382207 2.524854 5.026917 6.718889 0.000000 6.245938 4.696796 4.885393 11.336951 3.542671 7.018173 8.422055 6.665500 3.444615 9.105223 9.358177 7.817374 3.922418 2.171014 2.181391 3.450017 1.094577 10.299554 2.699366 8.888366 5.659765 10.418439 7.857874 5.016333 2.511166 6.835412 4.351124 0.000000 C14H9N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.18329999999986 AuxInfo=1/0/N:11,12,16,17,7,8,13,14,18,19,10,15,6,9,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.1,16.1,18.2,19.2/rA:28NN2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHH/rB:;s1s2;;;s1;s6;s6;s2;;s7s10;s8s10;s9;s9;;s13s15;s14s15;s4s10;s5s15;s7;s8;s11;s12;s13;s14;s1;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5288173 0.1076542 0.1005739 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 46179 LenC2= 7069 LenP2D= 23163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.80D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 191 192 192 193 193 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -811.264800125948 -811.322039222826 -0.057239096878 -811.402564144708 -0.080524921882 -810.947026399661 0.455537745047 -811.463556217027 -0.516529817366 -811.495026740665 -0.031470523638 -811.496605990853 -0.001579250188 -811.496845451768 -0.000239460915 -811.496856288327 -0.000010836559 -811.496869166927 -0.000012878600 -811.496949375411 -0.000080208485 -811.496949104130 0.000000271281 -811.496949616525 -0.000000512395 -811.496949666377 -0.000000049851 -811.496949710079 -0.000000043703 -811.496949715726 -0.000000005647 -811.496949715974 -0.000000000248 -811.496949715990 -0.000000000016 -811.496949716010 -0.000000000020 -811.496949716 19 8.074608713721e+02 -4.109302367824e+03 1.378681559853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810884. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.06D-14 1.15D-09 XBig12= 2.49D+03 4.50D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.06D-14 1.15D-09 XBig12= 6.98D+02 5.57D+00. 84 vectors produced by pass 2 Test12= 1.06D-14 1.15D-09 XBig12= 2.91D+00 2.05D-01. 84 vectors produced by pass 3 Test12= 1.06D-14 1.15D-09 XBig12= 2.55D-03 4.74D-03. 81 vectors produced by pass 4 Test12= 1.06D-14 1.15D-09 XBig12= 5.95D-07 7.34D-05. 18 vectors produced by pass 5 Test12= 1.06D-14 1.15D-09 XBig12= 6.42D-11 6.80D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.15D-09 XBig12= 7.59D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 541.760 -0.098 175.213 -0.271 -0.198 68.608 1082.916 -8.661 383.707 -0.802 -0.479 100.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1491.600S 2018-03-20T23:41:53.000+01:00 -14.11135 -14.10235 -14.06075 -14.02565 -14.02488 -9.99701 -9.97305 -9.96850 -9.96788 -9.95790 -9.95771 -9.95119 -9.94957 -9.94903 -9.94589 -9.94500 -9.94244 -9.93845 -9.93842 -1.02500 -0.89585 -0.84760 -0.84699 -0.82133 -0.80728 -0.75488 -0.72054 -0.71692 -0.71255 -0.66848 -0.61479 -0.60638 -0.58513 -0.57269 -0.53465 -0.52748 -0.52169 -0.50124 -0.44990 -0.44742 -0.43797 -0.43178 -0.42305 -0.41582 -0.40951 -0.39050 -0.38711 -0.38673 -0.37236 -0.36035 -0.34911 -0.34684 -0.34043 -0.32121 -0.31002 -0.30996 -0.30464 -0.30393 -0.29220 -0.26800 -0.26262 -0.25528 -0.23377 -0.21584 -0.13535 -0.08431 -0.07695 -0.07204 -0.06126 -0.02419 -0.02335 0.01858 0.02586 0.03223 0.05759 0.06639 0.08552 0.08816 0.09225 0.09297 0.09819 0.11594 0.12119 0.12972 0.13792 0.14176 0.15340 0.16560 0.17401 0.17533 0.18464 0.18940 0.20092 0.23599 0.23672 0.24116 0.24285 0.25626 0.26191 0.27320 0.27477 0.27519 0.27969 0.28410 0.29673 0.29761 0.30456 0.30532 0.31480 0.32669 0.33190 0.34284 0.34472 0.34962 0.35489 0.35696 0.36796 0.36860 0.37093 0.37172 0.38688 0.39171 0.39796 0.40347 0.40704 0.41266 0.41293 0.41923 0.41934 0.42318 0.43564 0.44613 0.45042 0.45295 0.47243 0.47952 0.48513 0.48635 0.52535 0.56245 0.56517 0.57746 0.58192 0.58481 0.59371 0.60171 0.60637 0.61487 0.62487 0.63441 0.66260 0.67491 0.69092 0.69956 0.71015 0.71335 0.74987 0.77655 0.79162 0.83893 0.84161 0.88769 0.90067 0.90474 0.91853 0.93127 0.94783 0.96080 0.97056 0.99774 1.01670 1.01910 1.04308 1.05191 1.06959 1.11265 1.12148 1.14567 1.17958 1.22537 1.26928 1.29879 1.31974 1.32846 1.33290 1.41702 1.43332 1.47331 1.49833 22.22596 22.23928 22.48250 22.48999 22.53239 22.53826 22.56171 22.57009 22.63388 22.63793 22.67744 22.68402 22.73308 22.74352 31.34902 31.47151 31.47327 31.48834 31.54169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N N N C C C C C C C C C C C C C C H H H H H H H H H -0.395568 -0.158690 -0.010467 -0.018907 -0.016728 0.486189 -0.396851 -0.347370 0.177318 0.400271 -0.345262 -0.346486 -0.331474 -0.277332 0.397250 -0.351253 -0.350070 -0.253970 -0.250767 0.235915 0.272514 0.260663 0.260699 0.258577 0.265842 0.316106 0.261242 0.258610 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 N N N N N C C C C C C C C C C C C C C -0.079462 -0.158690 -0.010467 -0.018907 -0.016728 0.486189 -0.160936 -0.074856 0.177318 0.400271 -0.084598 -0.085787 -0.072897 -0.011490 0.397250 -0.090011 -0.091460 -0.253970 -0.250767 0.00000 3.05989807e-01 1.61177280e+00 1.87616810e-03 5.41760242e+02 -9.84841824e-02 1.75213213e+02 -2.71382520e-01 -1.97783715e-01 6.86078898e+01 -9.9480 -0.0011 -0.0009 -0.0003 2.1503 2.9387 22.7049 33.1132 38.1938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6706 33.1055 38.1924 63.2569 112.7389 115.0706 150.1725 179.9733 207.1547 212.0753 215.7703 269.4027 320.1981 390.8120 396.9816 404.8675 405.4367 469.1123 483.3642 517.9191 539.3876 547.8471 558.5240 568.2067 597.1801 640.7985 648.0243 702.1196 725.9770 734.8928 746.6523 756.2826 818.5694 833.8056 848.6003 855.2298 868.4866 914.9590 965.7148 981.9958 984.7395 989.8277 1002.6653 1002.8835 1112.4109 1117.8835 1160.4527 1169.7180 1186.1017 1199.6728 1206.4433 1220.7246 1268.0242 1302.5955 1312.2960 1348.5860 1360.3146 1371.0706 1425.0152 1430.7945 1475.7282 1485.8617 1515.7092 1557.3893 1576.3007 1609.4540 1620.3550 2173.0626 2173.8164 3134.7185 3153.9876 3156.5124 3160.3856 3170.0816 3175.9973 3179.2043 3190.9799 3385.7450 3.8822 5.1665 8.9640 8.9465 9.6954 8.0595 8.5736 8.9588 5.6781 4.7136 8.1821 6.7457 6.8547 7.2105 8.2719 2.9625 2.9464 5.3175 6.1954 7.6980 8.8271 7.2067 3.0453 2.8930 6.8047 7.4366 7.2005 6.4777 1.3520 3.4782 3.6982 6.3298 6.4548 1.3217 1.2598 1.5296 1.6483 4.6533 1.3735 1.3679 1.3553 1.3589 2.8307 2.8130 1.5115 1.4415 3.3469 1.3899 1.2357 3.2157 2.6754 3.0503 2.1392 1.3046 1.3552 7.2980 5.2225 6.1664 4.0674 3.8475 1.8750 2.4106 3.1096 7.1681 5.2890 6.1889 6.2514 12.6286 12.6271 1.0897 1.0890 1.0886 1.0906 1.0963 1.0966 1.0977 1.0957 1.0748 0.0012 0.0033 0.0077 0.0211 0.0726 0.0629 0.1139 0.1710 0.1436 0.1249 0.2244 0.2885 0.4141 0.6489 0.7681 0.2861 0.2854 0.6895 0.8528 1.2166 1.5131 1.2744 0.5597 0.5503 1.4298 1.7991 1.7815 1.8814 0.4198 1.1068 1.2147 2.1331 2.5483 0.5414 0.5345 0.6592 0.7325 2.2952 0.7547 0.7772 0.7744 0.7844 1.6767 1.6670 1.1020 1.0614 2.6555 1.1204 1.0243 2.7268 2.2943 2.6781 2.0265 1.3042 1.3751 7.8201 5.6939 6.8297 4.8663 4.6408 2.4058 3.1357 4.2091 10.2434 7.7429 9.4454 9.6705 35.1359 35.1559 6.3088 6.3826 6.3904 6.4177 6.4913 6.5173 6.5366 6.5735 7.2589 0.5759 0.6884 2.3017 0.0126 0.3141 3.7621 5.8353 0.0462 8.6784 10.4221 0.5662 0.6306 1.3783 17.0014 0.5830 0.0376 0.0002 4.8588 0.0041 1.5356 5.0320 1.1810 26.4317 16.8973 25.7908 2.1786 1.9209 8.8463 76.7589 2.7012 4.5827 0.3912 0.0750 31.7457 3.1115 42.8475 104.3774 0.5671 0.0163 0.0233 0.0269 0.0019 2.3126 1.0563 42.1588 7.5779 257.2701 3.8008 29.4022 8.9955 1.8625 35.6125 446.1127 26.2850 1.0811 196.5946 25.9447 99.0435 6.6866 13.1849 93.5591 38.0877 331.0057 0.6827 16.9689 23.7956 241.8571 121.7014 47.2598 9.2215 3.3945 3.9902 3.7020 6.2281 7.7598 1.4359 0.8704 13.4833 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 0.14 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.10 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