Gaussian 09 GINC-KIMIK2122 CBGUSER 000017222 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,6,7,4,3,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-521.inp" -scrdir="/scratch/" chk=000017222.chk nprocshared=8 mem=21GB #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 000017222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (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 2 3 3 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 5 5 4 6 12 7 8 9 10 11 10 18 11 19 20 21 13 14 15 22 16 23 17 24 17 25 26 1.2548 1.2548 1.2536 1.4055 1.3983 1.42 1.3914 1.3914 1.3949 1.395 1.3949 1.0867 1.3949 1.0867 1.087 1.087 1.395 1.395 1.3948 1.0869 1.3948 1.0869 1.3947 1.0859 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 1 1 2 3 3 8 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 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 16 16 16 17 17 17 6 12 2 7 7 8 9 9 10 11 11 10 18 18 11 19 19 8 20 20 9 21 21 13 14 14 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 109.9875 110.0074 122.0299 118.9861 118.984 119.7436 119.7537 120.5027 119.9968 120.0063 119.9969 119.7435 120.6997 119.5568 119.7579 120.6944 119.5477 120.0089 122.0226 117.9685 119.99 122.0285 117.9815 119.9931 120.0165 119.9904 120.0095 120.5402 119.4503 119.996 120.5506 119.4534 119.9977 120.0032 119.9991 120.0055 120.0053 119.9892 120.0009 120.0059 119.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 6 4 4 3 3 1 1 2 2 3 3 9 9 3 3 8 8 5 5 11 11 5 5 10 10 6 6 18 18 6 6 19 19 4 4 14 14 4 4 13 13 12 12 22 22 12 12 23 23 13 13 24 24 14 14 25 25 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 12 8 9 13 14 10 11 10 11 10 18 10 18 11 19 11 19 8 20 8 20 9 21 9 21 7 20 7 20 7 21 7 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 26 179.9869 90.0114 -89.9799 89.9922 -89.9825 -0.0041 -179.9843 179.9734 -0.0068 -179.9809 0.0527 0.0104 -179.9561 179.9909 -0.0587 -0.0003 179.9501 -179.9694 0.0085 0.0107 179.9886 179.9795 -0.0056 -0.0007 -179.9857 -0.0155 -179.9943 179.9513 -0.0275 -0.0045 179.9811 -179.9555 0.0301 -179.9626 0.069 0.0121 -179.9564 179.9673 -0.073 -0.0074 179.9523 -0.006 -179.9969 179.9628 -0.0281 -0.0034 179.9981 -179.9635 0.0379 -0.0047 -179.9906 179.9861 0.0002 0.0094 179.9953 -179.9921 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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= 7260 NPrTT= 38059 LenC2= 6165 LenP2D= 20655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.09D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01427 0.01540 0.01678 0.01940 0.02074 0.02110 0.02152 0.02154 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02166 0.02168 0.02181 0.02182 0.02272 0.02389 0.03266 0.09740 0.12933 0.15850 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.21010 0.21930 0.21999 0.22000 0.23116 0.23645 0.24796 0.24853 0.24899 0.25000 0.25000 0.25032 0.29203 0.35116 0.35162 0.35172 0.35179 0.35198 0.35230 0.35242 0.35279 0.35298 0.38513 0.41792 0.42257 0.42404 0.42642 0.43088 0.46301 0.46449 0.46466 0.46473 0.46482 0.46549 0.46721 0.46992 0.49851 0.72937 0.81481 0.86928 RFO step: Lambda=-4.98863909D-07. 1 2 3 0.00278968 0.00000282 0.00000000 0.00000373 0.00000343 0.00000343 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 D57 2.44319 2.44319 2.43518 2.72495 2.75260 2.79449 2.67997 2.67996 2.67041 2.67039 2.65659 2.06752 2.65660 2.06753 2.06551 2.06551 2.67211 2.67211 2.66913 2.06918 2.66914 2.06919 2.67244 2.06995 2.67242 2.06995 2.06917 2.03657 2.00312 2.16434 2.05942 2.05942 2.08425 2.08434 2.10898 2.07772 2.07771 2.12776 2.08851 2.09081 2.10386 2.08850 2.09082 2.10386 2.07622 2.08360 2.12335 2.07623 2.08359 2.12335 2.08333 2.08337 2.11207 2.07987 2.09479 2.10853 2.07987 2.09479 2.10852 2.10269 2.08435 2.09614 2.10269 2.08434 2.09615 2.08905 2.09706 2.09707 -3.14029 1.63166 -1.62264 1.62470 -1.61665 0.00086 3.14095 -3.14100 -0.00091 3.04707 -0.09803 0.01981 -3.12529 -3.04693 0.09816 -0.01967 3.12541 -3.14148 0.00531 0.00166 -3.13474 -3.14158 -0.00532 -0.00153 3.13473 -0.01065 3.12563 3.13448 -0.01243 0.01039 -3.12574 -3.13472 0.01233 3.05659 -0.08391 0.01644 -3.12406 -3.05644 0.08399 -0.01629 3.12414 -0.00843 3.13075 3.13206 -0.01194 0.00814 -3.13093 -3.13229 0.01184 0.00052 -3.13866 -3.13864 0.00536 -0.00038 3.13881 3.13867 -0.00533 -0.00010 -0.00010 0.00001 0.00004 0.00018 0.00010 0.00000 0.00004 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00001 0.00000 0.00000 -0.00007 0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00009 0.00007 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00005 0.00005 0.00007 0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00001 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 0.00000 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 0.00001 0.00000 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 0.00001 0.00001 0.00000 0.00007 0.00007 0.00002 -0.00003 -0.00039 -0.00025 -0.00013 -0.00011 -0.00011 -0.00010 -0.00005 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00002 -0.00012 -0.00006 -0.00012 -0.00006 -0.00012 -0.00003 -0.00012 -0.00003 -0.00008 0.00013 0.00036 -0.00021 0.00014 0.00014 0.00001 0.00008 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00004 0.00011 -0.00012 0.00005 -0.00007 0.00002 0.00006 -0.00007 0.00001 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00001 -0.00140 -0.00144 -0.00077 -0.00131 -0.00096 -0.00002 -0.00005 0.00004 0.00001 0.00035 0.00019 -0.00034 -0.00050 -0.00037 -0.00020 0.00031 0.00049 0.00011 0.00010 0.00014 0.00013 -0.00014 -0.00010 -0.00016 -0.00013 0.00011 0.00012 0.00027 0.00028 -0.00006 -0.00009 -0.00024 -0.00027 -0.00004 0.00003 -0.00041 -0.00034 0.00001 -0.00003 0.00037 0.00033 0.00045 0.00019 0.00039 0.00013 -0.00038 -0.00015 -0.00034 -0.00011 -0.00047 0.00003 -0.00021 0.00029 0.00043 -0.00007 0.00020 -0.00030 -0.00024 -0.00024 -0.00003 0.00007 0.00088 0.00045 0.00012 0.00014 0.00013 0.00011 0.00007 0.00005 0.00008 0.00006 0.00003 0.00003 -0.00005 -0.00002 0.00017 0.00007 0.00019 0.00007 0.00016 0.00002 0.00014 0.00002 0.00010 -0.00014 -0.00062 0.00033 -0.00016 -0.00016 -0.00016 0.00006 0.00004 0.00001 0.00000 -0.00001 -0.00005 -0.00002 0.00006 -0.00003 -0.00002 0.00005 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00025 -0.00002 0.00025 -0.00012 0.00016 -0.00004 -0.00010 0.00015 -0.00006 -0.00006 0.00011 -0.00005 -0.00008 0.00013 -0.00004 0.00010 -0.00005 -0.00005 -0.00113 0.00328 0.00270 0.00358 0.00339 -0.00007 -0.00002 0.00004 0.00008 -0.00020 0.00002 0.00038 0.00061 0.00031 0.00010 -0.00029 -0.00050 -0.00011 -0.00013 -0.00016 -0.00018 0.00020 0.00011 0.00025 0.00016 -0.00016 -0.00014 -0.00039 -0.00037 -0.00003 0.00007 0.00019 0.00028 0.00025 0.00026 0.00047 0.00047 -0.00011 -0.00016 -0.00034 -0.00039 -0.00050 -0.00021 -0.00050 -0.00022 0.00023 0.00005 0.00028 0.00011 0.00040 -0.00004 0.00011 -0.00032 -0.00027 0.00017 -0.00009 0.00035 -0.00017 -0.00017 0.00000 0.00004 0.00050 0.00020 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00009 -0.00004 0.00005 0.00001 0.00006 0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00027 0.00009 -0.00005 -0.00005 -0.00015 0.00013 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00006 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00021 0.00009 0.00013 -0.00006 0.00009 -0.00002 -0.00004 0.00008 -0.00004 -0.00003 0.00006 -0.00003 -0.00007 0.00009 -0.00002 0.00007 -0.00004 -0.00004 -0.00253 0.00184 0.00193 0.00227 0.00243 -0.00009 -0.00007 0.00008 0.00010 0.00015 0.00021 0.00005 0.00011 -0.00006 -0.00010 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 0.00007 0.00000 0.00009 0.00002 -0.00005 -0.00002 -0.00011 -0.00008 -0.00009 -0.00002 -0.00005 0.00001 0.00021 0.00029 0.00006 0.00013 -0.00010 -0.00020 0.00004 -0.00006 -0.00004 -0.00002 -0.00011 -0.00009 -0.00015 -0.00009 -0.00006 0.00000 -0.00007 -0.00001 -0.00009 -0.00003 0.00017 0.00011 0.00011 0.00005 2.44302 2.44302 2.43517 2.72499 2.75310 2.79469 2.67996 2.67999 2.67044 2.67040 2.65661 2.06753 2.65663 2.06754 2.06550 2.06550 2.67202 2.67206 2.66918 2.06919 2.66920 2.06920 2.67248 2.06994 2.67244 2.06994 2.06919 2.03656 2.00285 2.16443 2.05938 2.05938 2.08410 2.08447 2.10901 2.07771 2.07770 2.12777 2.08848 2.09078 2.10392 2.08850 2.09078 2.10390 2.07623 2.08360 2.12334 2.07621 2.08360 2.12337 2.08312 2.08346 2.11221 2.07981 2.09487 2.10850 2.07984 2.09487 2.10848 2.10266 2.08441 2.09612 2.10262 2.08443 2.09613 2.08912 2.09703 2.09703 3.14036 1.63349 -1.62070 1.62697 -1.61422 0.00077 3.14088 -3.14092 -0.00081 3.04722 -0.09782 0.01985 -3.12519 -3.04699 0.09805 -0.01965 3.12540 -3.14148 0.00528 0.00164 -3.13479 -3.14151 -0.00531 -0.00144 3.13476 -0.01069 3.12561 3.13437 -0.01251 0.01030 -3.12577 -3.13477 0.01234 3.05681 -0.08362 0.01650 -3.12393 -3.05655 0.08379 -0.01625 3.12408 -0.00847 3.13073 3.13195 -0.01203 0.00798 -3.13102 -3.13234 0.01184 0.00045 -3.13867 -3.13873 0.00533 -0.00021 3.13892 3.13878 -0.00528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000192 0.000035 0.006697 0.002790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.012728e-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 2 3 3 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 5 5 4 6 12 7 8 9 10 11 10 18 11 19 20 21 13 14 15 22 16 23 17 24 17 25 26 1.2929 1.2929 1.2886 1.442 1.4566 1.4788 1.4182 1.4182 1.4131 1.4131 1.4058 1.0941 1.4058 1.0941 1.093 1.093 1.414 1.414 1.4124 1.095 1.4124 1.095 1.4142 1.0954 1.4142 1.0954 1.095 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 1 1 2 3 3 8 5 5 10 6 6 10 6 6 11 7 7 8 7 7 9 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 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 16 16 16 17 17 17 6 12 2 7 7 8 9 9 10 11 11 10 18 18 11 19 19 8 20 20 9 21 21 13 14 14 15 22 22 16 23 23 17 24 24 17 25 25 16 26 26 116.6869 114.7701 124.0074 117.9962 117.9963 119.4188 119.4236 120.8359 119.0444 119.0441 121.9114 119.6626 119.7947 120.5424 119.6624 119.7951 120.5422 118.9589 119.3812 121.6592 118.9592 119.381 121.6591 119.3659 119.3684 121.013 119.1678 120.0224 120.8098 119.1679 120.0226 120.8095 120.4754 119.4242 120.1002 120.4754 119.4239 120.1005 119.694 120.1529 120.153 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 4 4 3 3 1 1 2 2 3 3 9 9 3 3 8 8 5 5 11 11 5 5 10 10 6 6 18 18 6 6 19 19 4 4 14 14 4 4 13 13 12 12 22 22 12 12 23 23 13 13 24 24 14 14 25 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 6 6 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 12 8 9 13 14 10 11 10 11 10 18 10 18 11 19 11 19 8 20 8 20 9 21 9 21 7 20 7 20 7 21 7 21 15 22 15 22 16 23 16 23 17 24 17 24 17 25 17 25 16 26 16 26 15 26 15 180.0744 93.487 -92.9703 93.0884 -92.627 0.0493 179.9634 -179.966 -0.0519 174.584 -5.6169 1.1348 -179.0661 -174.5762 5.6239 -1.1273 179.0729 -179.9935 0.3042 0.0949 -179.6074 -179.9991 -0.3046 -0.0875 179.6069 -0.61 179.0853 179.5924 -0.7123 0.5953 -179.0919 -179.6064 0.7064 175.1298 -4.8076 0.9417 -178.9956 -175.1213 4.8122 -0.9334 179.0 -0.4829 179.3789 179.4539 -0.6843 0.4662 -179.3889 -179.4667 0.6781 0.03 -179.8322 -179.8309 0.3069 -0.0216 179.8407 179.8326 -DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,6,7,4,3,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195300 0.000000 6.312395 6.312670 0.000000 6.837058 6.837306 1.253576 0.000000 1.254793 1.254849 5.608305 6.150628 0.000000 4.934386 4.934609 1.405502 2.179767 4.202803 0.000000 2.306051 2.306074 4.188293 4.764602 1.420012 2.782791 0.000000 4.121828 4.721769 2.419023 3.036403 3.714332 1.391354 2.416146 0.000000 4.721607 4.122076 2.419172 3.036296 3.714343 1.391382 2.415997 2.416000 0.000000 2.727724 3.569992 3.693764 4.266893 2.437818 2.409802 1.394946 1.394853 2.789629 0.000000 3.570056 2.727918 3.694048 4.267044 2.437955 2.410063 1.394969 2.789981 1.394924 2.416100 0.000000 8.202693 8.202897 2.173942 1.398262 7.527852 3.440418 6.129328 4.270355 4.270184 5.578827 5.578887 0.000000 8.820317 9.116251 3.036457 2.418962 8.305814 4.276860 6.921426 4.768157 5.345230 6.129343 6.588436 1.395012 0.000000 9.116212 8.820727 3.036664 2.419234 8.305985 4.276996 6.921532 5.345464 4.768181 6.588431 6.129517 1.394996 2.416100 0.000000 10.204219 10.461159 4.267008 3.693782 9.675702 5.585671 8.281148 6.129349 6.588338 7.502908 7.882486 2.416197 1.394839 2.789926 0.000000 10.460991 10.204625 4.267074 3.693837 9.675805 5.585710 8.281188 6.588367 6.129417 7.882333 7.503102 2.416007 2.789627 1.394825 2.416000 0.000000 10.951842 10.952170 4.764556 4.188124 10.292537 6.136266 8.883307 6.921275 6.921367 8.280961 8.281191 2.789862 2.415810 2.416138 1.394731 1.395013 0.000000 4.774459 5.679071 2.658860 3.159224 4.585403 2.158828 3.397885 1.086674 3.403772 2.149853 3.876630 4.183109 4.355002 5.419634 5.683667 6.535234 6.646427 0.000000 5.679011 4.774829 2.659013 3.158988 4.585509 2.158827 3.397769 3.403766 1.086708 3.876314 2.149848 4.182720 5.419260 4.354815 6.535142 5.683644 6.646500 4.306600 0.000000 2.460531 3.946296 4.550156 5.069910 2.698920 3.381445 2.176112 2.132911 3.876131 1.086991 3.414362 6.328279 6.699581 7.440565 8.064186 8.689505 8.963370 2.440722 4.962837 0.000000 3.946547 2.460933 4.550519 5.070096 2.699237 3.381746 2.176200 3.876489 2.133122 3.414403 1.086998 6.328322 7.440565 6.699756 8.689698 8.064441 8.963686 4.963160 2.440879 4.336100 0.000000 8.357357 8.905527 3.160840 2.660548 7.985087 4.190460 6.648285 4.356510 5.421096 5.685216 6.537077 2.160656 1.086927 3.404746 2.148910 3.876519 3.397084 3.740808 5.705043 6.105329 7.480634 0.000000 8.905875 8.358139 3.161379 2.661145 7.985628 4.190920 6.648705 5.421644 4.356861 6.537366 5.685675 2.160692 3.404749 1.086854 3.876744 2.148870 3.397357 5.705680 3.740906 7.480928 6.105786 4.309000 0.000000 10.794346 11.223071 5.090629 4.570096 10.364156 6.358704 8.990689 6.729015 7.460662 8.094384 8.712280 3.400285 2.153997 3.875867 1.085941 3.400100 2.153856 6.136346 7.493961 8.544258 9.572902 2.472278 4.962682 0.000000 11.223277 10.795157 5.090984 4.570454 10.364636 6.359046 8.991058 7.460970 6.729435 8.712417 8.094906 3.400281 3.875701 2.154117 3.400112 1.086074 2.154114 7.494284 6.136688 9.572989 8.544862 4.962589 2.472379 4.296900 0.000000 12.027124 12.027450 5.823044 5.274155 11.372104 7.205099 9.960785 7.978925 7.979012 9.346829 9.347048 3.875893 3.400040 3.400228 2.154003 2.154122 1.086031 7.666161 7.666222 10.011909 10.012208 4.292479 4.292577 2.480799 2.480776 0.000000 2.1516863 0.1639155 0.1540541 -9.97736 -9.97137 -9.95152 -9.94531 -9.94528 -9.94152 -9.94149 -9.92287 -9.92284 -9.92041 -9.92038 -9.91591 -1.14569 -1.02913 -0.97489 -0.84650 -0.81703 -0.78280 -0.73715 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186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79465 -18.79464 -14.21606 -14.08804 -14.08594 -9.97736 -9.97137 -9.95152 -9.94531 -9.94528 -9.94152 -9.94149 -9.92287 -9.92284 -9.92041 -9.92038 -9.91591 -1.14569 -1.02913 -0.97489 -0.84650 -0.81703 -0.78280 -0.73715 -0.72349 -0.70035 -0.67884 -0.62264 -0.59857 -0.57390 -0.56254 -0.54260 -0.51136 -0.49210 -0.49136 -0.47715 -0.45922 -0.44345 -0.43532 -0.43183 -0.43035 -0.41501 -0.41030 -0.39599 -0.39173 -0.36946 -0.36326 -0.34065 -0.33970 -0.33558 -0.31837 -0.27320 -0.27085 -0.26428 -0.26138 -0.24688 -0.24395 -0.23520 -0.21443 -0.13397 -0.13053 -0.07122 -0.05149 -0.04819 -0.04320 0.06585 0.07762 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184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13267 0.85889 0.98525 0.92070 1.26299 1.01085 1.04734 0.38415 0.23708 0.36350 1.13267 0.85889 0.98525 0.92071 1.26288 1.01091 1.04734 0.38412 0.23716 0.36352 1.15994 0.82996 0.90945 0.85601 0.99157 0.78853 1.08084 0.06570 0.25681 0.13520 1.15995 0.82996 0.91080 0.85872 1.00649 0.77022 1.08255 0.07414 0.25266 0.13203 1.15952 0.83050 0.89813 0.58141 1.02808 0.96161 0.98297 0.17569 0.04731 0.30388 1.17433 0.81375 0.77767 0.33411 0.86688 0.96132 0.78171 -0.06572 -0.22453 0.19598 1.17427 0.81400 0.76995 0.29964 0.80214 0.96587 0.86232 -0.05674 -0.23621 0.21125 1.17432 0.81405 0.75167 0.54670 0.92457 0.93662 0.78277 0.09147 0.11941 0.22995 1.17432 0.81405 0.75166 0.54675 0.92454 0.93660 0.78276 0.09143 0.11937 0.22998 1.17436 0.81404 0.75772 0.53933 0.93148 0.95330 0.74296 0.10605 0.12537 0.20502 1.17436 0.81404 0.75772 0.53936 0.93144 0.95328 0.74294 0.10609 0.12539 0.20503 1.17428 0.81382 0.77225 0.32257 0.85319 0.95745 0.81608 -0.05803 -0.19898 0.20319 1.17433 0.81408 0.75259 0.52817 0.92739 0.92728 0.78593 0.10639 0.14298 0.23822 1.17433 0.81408 0.75260 0.52812 0.92739 0.92733 0.78593 0.10633 0.14310 0.23821 1.17439 0.81415 0.75854 0.49784 0.91999 0.94524 0.75785 0.00796 0.09265 0.23232 1.17439 0.81415 0.75853 0.49799 0.91995 0.94512 0.75781 0.00797 0.09259 0.23237 1.17438 0.81416 0.75625 0.51493 0.94537 0.91646 0.76550 0.15099 -0.03212 0.23574 0.51449 0.23299 0.51448 0.23305 0.50981 0.19752 0.50980 0.19751 0.51679 0.24405 0.51682 0.24395 0.51922 0.24189 0.51916 0.24204 0.51958 0.24108 -6.1407 0.0003 -0.7150 6.1822 -119.5868 -84.7974 -103.4763 0.0016 -2.2647 0.0001 -16.9666 17.8228 -0.8561 0.0016 -2.2647 0.0001 -323.0038 0.0049 2.7567 -22.7694 0.0010 -24.7125 25.8013 -0.0013 -1.9141 0.0063 -8512.2122 -588.8709 -156.4229 0.0256 -43.6874 0.0171 -0.0002 4.9177 -0.0026 -1344.8211 -1370.7702 -148.6444 -0.0160 -7.2335 -0.0027 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 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,6,7,4,3,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283172 0.000000 6.417849 6.417865 0.000000 7.149121 7.147515 1.288641 0.000000 1.292880 1.292882 5.708710 6.456271 0.000000 5.009370 5.009369 1.441981 2.325723 4.270662 0.000000 2.377658 2.377661 4.230274 5.000305 1.478780 2.791893 0.000000 4.178540 4.805408 2.469715 3.226219 3.777633 1.418179 2.428359 0.000000 4.805405 4.178537 2.469774 3.222309 3.777630 1.418176 2.428359 2.466634 0.000000 2.773316 3.651385 3.753619 4.504063 2.492537 2.441483 1.413121 1.405806 2.840935 0.000000 3.651369 2.773305 3.753657 4.501297 2.492523 2.441484 1.413110 2.840931 1.405813 2.470817 0.000000 8.550331 8.549518 2.314130 1.456613 7.869567 3.647198 6.400826 4.507571 4.505868 5.853570 5.852284 0.000000 9.165488 9.466470 3.206067 2.478154 8.648399 4.497407 7.195718 5.017922 5.589071 6.409048 6.866197 1.414021 0.000000 9.466675 9.164386 3.202478 2.478183 8.647871 4.495676 7.194916 5.588926 5.015103 6.866228 6.407047 1.414017 2.461556 0.000000 10.567272 10.827900 4.482117 3.766488 10.036292 5.840138 8.575374 6.407140 6.861153 7.804841 8.182302 2.437460 1.412441 2.831100 0.000000 10.827894 10.566560 4.479613 3.766506 10.035865 5.838848 8.574733 6.860709 6.405364 8.182054 7.803554 2.437462 2.831101 1.412446 2.445662 0.000000 11.330545 11.330317 5.003539 4.272602 10.667170 6.411229 9.192282 7.215004 7.214599 8.597804 8.597482 2.818888 2.453779 2.453777 1.414194 1.414185 0.000000 4.846338 5.780801 2.689781 3.289081 4.665855 2.179501 3.427549 1.094087 3.453357 2.176360 3.934894 4.371394 4.569130 5.618445 5.931951 6.768265 6.906671 0.000000 5.780796 4.846327 2.689891 3.282291 4.665849 2.179505 3.427548 3.453363 1.094090 3.934901 2.176366 4.368284 5.617782 4.564778 6.768331 5.929389 6.905922 4.349517 0.000000 2.426565 3.972621 4.652043 5.348267 2.688942 3.444783 2.169605 2.187228 3.933501 1.093018 3.449819 6.651012 7.039236 7.759216 8.427297 9.033582 9.333580 2.535538 5.027560 0.000000 3.972596 2.426542 4.652097 5.344181 2.688920 3.444784 2.169592 3.933498 2.187234 3.449819 1.093018 6.649024 7.758477 7.036801 9.033404 8.425817 9.333059 5.027553 2.535541 4.333208 0.000000 8.677665 9.231246 3.277999 2.696974 8.301640 4.369029 6.895085 4.575934 5.625789 5.938950 6.782327 2.178934 1.094965 3.450122 2.185912 3.926003 3.449795 3.934486 5.862255 6.430715 7.756920 0.000000 9.231231 8.676009 3.271780 2.697030 8.300662 4.365870 6.893598 5.624829 4.571320 6.781812 5.935768 2.178936 3.450127 1.094968 3.926007 2.185917 3.449794 5.862184 3.927308 7.757357 6.427037 4.348634 0.000000 11.154837 11.590988 5.307422 4.645799 10.723989 6.614386 9.284887 7.007624 7.734616 8.395977 9.012681 3.429106 2.171396 3.926464 1.095370 3.439895 2.180260 6.391162 7.729522 8.913224 9.913317 2.511457 5.021361 0.000000 11.590645 11.153980 5.303663 4.645820 10.723276 6.612360 9.283831 7.733363 7.005343 9.011820 8.394340 3.429105 3.926464 2.171398 3.439898 1.095369 2.180255 7.728443 6.388114 9.912871 8.911548 5.021357 2.511455 4.347719 0.000000 12.415065 12.414995 6.079705 5.367280 11.756479 7.495743 10.280489 8.286582 8.286457 9.675206 9.675115 3.913845 3.445093 3.445092 2.180484 2.180477 1.094957 7.943023 7.942791 10.394926 10.394777 4.354908 4.354908 2.513550 2.513546 0.000000 2.1286292 0.1522352 0.1430642 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 7260 NPrTT= 38059 LenC2= 6087 LenP2D= 20281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.86D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.862636514837 -775.910526016331 -0.047889501494 -774.572728887068 1.337797129262 -775.978098017863 -1.405369130794 -776.150828357210 -0.172730339347 -776.125840642540 0.024987714671 -776.182742481924 -0.056901839385 -776.217248402196 -0.034505920271 -776.218948308343 -0.001699906147 -776.219509373386 -0.000561065043 -776.219572097310 -0.000062723924 -776.219592075372 -0.000019978062 -776.219422083961 0.000169991411 -776.219417867870 0.000004216091 -776.219423676742 -0.000005808872 -776.219423737899 -0.000000061157 -776.219423769124 -0.000000031224 -776.219423847488 -0.000000078364 -776.219423855115 -0.000000007627 -776.219423855612 -0.000000000497 -776.219423855636 -0.000000000024 -776.219423855609 0.000000000027 -776.219423856 22 7.739022774830e+02 -3.887603985953e+03 1.298721936912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 2818572288 MDV= 2660620762 LenX= 2660620762 LenY= 2660584977 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41595414e+00 1.16310916e-04 -2.81284700e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018543840 -0.048720231 0.002634018 0.018523158 0.048669661 0.002629562 0.020891504 0.000022732 -0.034155577 -0.012172398 0.000043342 0.035571434 0.002225338 0.000054876 0.000301719 0.014185039 -0.000004508 -0.007200404 -0.022794471 0.000013225 -0.003503884 0.004765807 -0.012264281 -0.001352271 0.004762436 0.012326628 -0.001366106 -0.002437035 -0.017721131 -0.000925328 -0.002491701 0.017636983 -0.000916930 -0.031831259 -0.000061414 0.005216730 0.002935138 -0.014530475 0.001971904 0.002881028 0.014481535 0.001972662 -0.003986283 -0.006762798 -0.000069290 -0.004153224 0.006676590 -0.000110526 -0.014560754 0.000201099 -0.001900767 -0.003637169 -0.003705581 -0.000586513 -0.003633496 0.003686806 -0.000580539 0.006915311 -0.000799781 0.001488989 0.006899195 0.000797213 0.001487274 0.004641287 -0.004238174 0.000824643 0.004667199 0.004278396 0.000823443 -0.002413509 -0.005766968 -0.000712778 -0.002368905 0.005688829 -0.000702629 -0.006356077 -0.000002571 -0.000838834 0.048720231 0.012619152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -776.240960356070 -776.240995869209 -0.000035513139 -776.240995290810 0.000000578399 -776.240996075027 -0.000000784217 -776.240996092538 -0.000000017511 -776.240996134053 -0.000000041515 -776.240996142618 -0.000000008565 -776.240996142847 -0.000000000229 -776.240996142881 -0.000000000034 -776.240996142858 0.000000000023 -776.240996143 10 7.726155393496e+02 -3.833584844244e+03 1.272605317476e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327067. IVT= 127266 IEndB= 127266 NGot= 2818572288 MDV= 2660620762 LenX= 2660620762 LenY= 2660584977 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= 17766 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13276 0.85883 0.99112 0.93078 1.26673 0.97493 1.04374 0.39804 0.24128 0.37346 1.13276 0.85883 0.99112 0.93079 1.26690 0.97506 1.04345 0.39813 0.24135 0.37331 1.16000 0.83001 0.90877 0.85400 0.95040 0.78038 1.09507 0.04224 0.26511 0.20905 1.16007 0.82994 0.91421 0.87384 0.95360 0.75617 1.09465 0.05067 0.25731 0.20864 1.15966 0.83047 0.89467 0.64539 1.00470 0.94135 0.96272 0.17811 0.04610 0.31347 1.17441 0.81390 0.77365 0.37806 0.84104 0.94583 0.78191 -0.06691 -0.19958 0.20366 1.17438 0.81405 0.76830 0.35530 0.77307 0.95426 0.85052 -0.06832 -0.23121 0.22204 1.17436 0.81410 0.75135 0.56106 0.91749 0.92644 0.77731 0.07596 0.11365 0.23797 1.17436 0.81410 0.75137 0.56084 0.91757 0.92650 0.77717 0.07657 0.11328 0.23786 1.17439 0.81407 0.75801 0.54910 0.92798 0.94437 0.73867 0.09712 0.11785 0.21177 1.17439 0.81407 0.75801 0.54915 0.92797 0.94434 0.73870 0.09699 0.11796 0.21186 1.17439 0.81393 0.76905 0.37072 0.82380 0.94547 0.80880 -0.06487 -0.18869 0.20724 1.17437 0.81412 0.75234 0.54675 0.91778 0.92016 0.77992 0.09275 0.13961 0.24285 1.17437 0.81412 0.75236 0.54655 0.91787 0.92025 0.77971 0.09322 0.13934 0.24269 1.17443 0.81418 0.75857 0.51113 0.91063 0.93767 0.75204 0.00782 0.08923 0.23761 1.17443 0.81418 0.75857 0.51113 0.91065 0.93763 0.75207 0.00771 0.08919 0.23786 1.17442 0.81420 0.75597 0.52835 0.93901 0.90534 0.76025 0.14799 -0.02660 0.24004 0.51076 0.23774 0.51077 0.23779 0.50572 0.20399 0.50572 0.20401 0.51247 0.24796 0.51247 0.24804 0.51488 0.25141 0.51489 0.25143 0.51502 0.24967 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N C C C C C C C C C C C C H H H H H H H H H -0.211693 -0.211691 -0.095032 -0.099087 0.023346 0.354029 0.387607 -0.349694 -0.349610 -0.333337 -0.333447 0.340151 -0.380646 -0.380486 -0.193305 -0.193405 -0.238964 0.251502 0.251442 0.290291 0.290271 0.239572 0.239484 0.233710 0.233689 0.235303 0.00000 -2.56278194e+00 3.43681046e-05 -1.85923109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5139 0.0001 -0.4726 6.5311 -119.6966 -84.7949 -104.4145 0.0095 -0.7466 -0.0221 -16.7279 18.1738 -1.4458 0.0095 -0.7466 -0.0221 -361.2915 -0.0075 3.5363 -25.4352 -0.0377 -17.1473 25.6604 -0.0368 -0.3796 0.2000 -9193.7183 -610.2826 -142.5828 0.6995 21.8973 0.1211 -0.1436 20.4297 -0.1158 -1441.1736 -1481.8329 -151.1692 -1.3902 1.6363 -0.0215 0 -776.2409961 7.861E-9 5.861E-5 -12.436818,13.5117504,-1.0749324,0.0070303,-0.5550953,-0.0164337 C01 [X(C12H9N3O2)] -2.5627819 0.0000344 -0.1859231 @ -0.000049124 0.000081419 -0.000008465 -0.000050007 -0.000082613 -0.000009234 -0.000052555 -0.000137301 -0.000030909 0.000181623 -0.000169475 0.000080775 0.000195365 0.000002089 0.000038826 0.000015845 0.000144119 0.000009420 -0.000063599 0.000009159 -0.000007553 -0.000035624 -0.000024865 -0.000016911 0.000021221 0.000014594 0.000029567 0.000001769 0.000028358 0.000001865 0.000019532 -0.000019937 -0.000007417 -0.000217834 0.000147950 -0.000063212 0.000084298 0.000009888 0.000029968 0.000026753 -0.000021026 -0.000041177 -0.000005152 -0.000020437 0.000005429 -0.000024768 0.000030588 0.000011386 -0.000000139 0.000009544 -0.000009899 0.000004059 -0.000007116 -0.000012565 0.000005325 0.000006946 -0.000002876 -0.000014520 -0.000014141 0.000000387 -0.000010692 0.000013212 -0.000000616 -0.000005399 -0.000010874 0.000010664 -0.000005945 0.000010621 0.000000883 -0.000002659 0.000000079 -0.000001612 -0.000008125 -0.000000856 0.000002411 -0.000009649 0.000000076 -0.000009133 218.14729999999992 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,6,7,4,3,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000017222 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H9N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,6,7,4,3,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14400.inp" -scrdir="/scratch/" chk=000017222-Freq.chk nprocshared=8 mem=21GB #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 000017222 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 (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| 0.000218 0.000059 0.019886 0.007090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.617698e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1012.1229910156 188 444 188 59 59 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 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,6,7,4,3,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283172 0.000000 6.417848 6.417865 0.000000 7.149120 7.147515 1.288641 0.000000 1.292881 1.292882 5.708710 6.456271 0.000000 5.009370 5.009369 1.441981 2.325723 4.270662 0.000000 2.377658 2.377661 4.230274 5.000305 1.478779 2.791893 0.000000 4.178540 4.805408 2.469714 3.226218 3.777633 1.418179 2.428360 0.000000 4.805404 4.178536 2.469774 3.222309 3.777629 1.418175 2.428359 2.466633 0.000000 2.773316 3.651385 3.753619 4.504062 2.492537 2.441483 1.413121 1.405807 2.840935 0.000000 3.651368 2.773305 3.753657 4.501297 2.492523 2.441483 1.413110 2.840931 1.405813 2.470817 0.000000 8.550332 8.549518 2.314131 1.456613 7.869567 3.647199 6.400826 4.507571 4.505868 5.853571 5.852284 0.000000 9.165489 9.466470 3.206067 2.478155 8.648399 4.497407 7.195719 5.017922 5.589071 6.409048 6.866198 1.414021 0.000000 9.466676 9.164386 3.202479 2.478184 8.647871 4.495676 7.194917 5.588926 5.015104 6.866228 6.407048 1.414017 2.461557 0.000000 10.567271 10.827900 4.482117 3.766488 10.036291 5.840138 8.575375 6.407140 6.861153 7.804841 8.182302 2.437460 1.412440 2.831100 0.000000 10.827895 10.566561 4.479613 3.766507 10.035865 5.838848 8.574734 6.860708 6.405365 8.182054 7.803554 2.437462 2.831101 1.412446 2.445662 0.000000 11.330544 11.330316 5.003539 4.272602 10.667169 6.411229 9.192282 7.215004 7.214599 8.597804 8.597482 2.818888 2.453779 2.453776 1.414194 1.414184 0.000000 4.846337 5.780801 2.689781 3.289081 4.665855 2.179502 3.427549 1.094087 3.453357 2.176359 3.934893 4.371395 4.569130 5.618446 5.931951 6.768265 6.906671 0.000000 5.780797 4.846327 2.689891 3.282292 4.665849 2.179505 3.427549 3.453364 1.094091 3.934902 2.176367 4.368284 5.617782 4.564778 6.768330 5.929389 6.905921 4.349518 0.000000 2.426565 3.972621 4.652043 5.348266 2.688942 3.444784 2.169605 2.187229 3.933501 1.093018 3.449819 6.651012 7.039237 7.759217 8.427297 9.033582 9.333580 2.535538 5.027561 0.000000 3.972597 2.426541 4.652097 5.344181 2.688920 3.444784 2.169592 3.933498 2.187234 3.449820 1.093019 6.649025 7.758478 7.036802 9.033404 8.425817 9.333060 5.027553 2.535542 4.333209 0.000000 8.677665 9.231246 3.277999 2.696974 8.301639 4.369029 6.895085 4.575934 5.625789 5.938950 6.782327 2.178934 1.094965 3.450122 2.185912 3.926003 3.449795 3.934485 5.862255 6.430715 7.756920 0.000000 9.231232 8.676009 3.271780 2.697031 8.300662 4.365870 6.893599 5.624829 4.571321 6.781813 5.935769 2.178936 3.450128 1.094968 3.926006 2.185917 3.449793 5.862184 3.927308 7.757358 6.427038 4.348634 0.000000 11.154837 11.590988 5.307422 4.645799 10.723989 6.614386 9.284887 7.007624 7.734616 8.395977 9.012681 3.429106 2.171396 3.926464 1.095370 3.439895 2.180261 6.391162 7.729521 8.913224 9.913318 2.511457 5.021362 0.000000 11.590645 11.153981 5.303664 4.645821 10.723277 6.612360 9.283832 7.733363 7.005344 9.011821 8.394341 3.429105 3.926465 2.171398 3.439898 1.095370 2.180255 7.728444 6.388114 9.912872 8.911549 5.021358 2.511455 4.347720 0.000000 12.415065 12.414996 6.079705 5.367281 11.756479 7.495743 10.280489 8.286582 8.286457 9.675206 9.675115 3.913845 3.445093 3.445092 2.180484 2.180477 1.094958 7.943024 7.942791 10.394927 10.394777 4.354908 4.354908 2.513550 2.513547 0.000000 C12H9N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:17,15,16,13,14,8,9,10,11,12,6,7,4,3,5,1,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:26O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s2;s3;s5;s6;s6;s7s8;s7s9;s4;s12;s12;s13;s14;s15s16;s8;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1286294 0.1522352 0.1430642 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= 7260 NPrTT= 38059 LenC2= 6087 LenP2D= 20281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.86D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -775.874139189849 -775.916203437830 -0.042064247981 -774.516879422613 1.399324015216 -774.387666929363 0.129212493251 -776.129984578493 -1.742317649130 -776.064461936050 0.065522642443 -776.181915794507 -0.117453858457 -776.210567295354 -0.028651500847 -776.239973096686 -0.029405801333 -776.240845106032 -0.000872009346 -776.241064618229 -0.000219512197 -776.241075797108 -0.000011178879 -776.241086216099 -0.000010418991 -776.240996014906 0.000090201194 -776.240996290222 -0.000000275316 -776.240996001004 0.000000289218 -776.240996279748 -0.000000278744 -776.240996454014 -0.000000174267 -776.240996458165 -0.000000004151 -776.240996458369 -0.000000000203 -776.240996458500 -0.000000000131 -776.240996458517 -0.000000000017 -776.240996459 22 7.726155366021e+02 -3.833584834264e+03 1.272605310187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327375. IVT= 127574 IEndB= 127574 NGot= 2818572288 MDV= 2660620454 LenX= 2660620454 LenY= 2660584669 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= 17766 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= 2818571836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207731. 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= 17766 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= 9.40D-15 1.23D-09 XBig12= 1.03D+03 2.23D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.40D-15 1.23D-09 XBig12= 6.68D+02 7.34D+00. 78 vectors produced by pass 2 Test12= 9.40D-15 1.23D-09 XBig12= 1.60D+00 1.35D-01. 78 vectors produced by pass 3 Test12= 9.40D-15 1.23D-09 XBig12= 2.84D-03 6.83D-03. 72 vectors produced by pass 4 Test12= 9.40D-15 1.23D-09 XBig12= 8.87D-07 1.14D-04. 20 vectors produced by pass 5 Test12= 9.40D-15 1.23D-09 XBig12= 5.80D-11 1.24D-06. 3 vectors produced by pass 6 Test12= 9.40D-15 1.23D-09 XBig12= 1.47D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 407 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.936 0.000 156.918 -7.132 0.012 64.292 564.244 -0.047 398.862 -21.255 -0.200 109.644 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892.900S 2017-04-22T20:03:31.000+02:00 -18.80058 -18.80057 -14.21178 -14.09398 -14.09277 -9.98139 -9.98083 -9.96148 -9.94897 -9.94894 -9.94733 -9.94731 -9.93012 -9.93010 -9.92752 -9.92750 -9.92344 -1.10934 -0.99415 -0.95401 -0.83378 -0.80578 -0.76980 -0.72355 -0.71981 -0.69765 -0.67349 -0.61651 -0.59445 -0.57112 -0.56137 -0.53754 -0.50824 -0.49010 -0.46945 -0.46850 -0.45869 -0.43767 -0.43200 -0.42847 -0.42240 -0.41592 -0.40834 -0.39659 -0.39069 -0.36589 -0.35956 -0.33997 -0.33838 -0.33736 -0.32048 -0.27205 -0.27155 -0.26381 -0.25785 -0.24702 -0.24546 -0.23911 -0.20738 -0.13970 -0.13799 -0.07421 -0.05731 -0.05594 -0.05276 0.05126 0.06646 0.07665 0.07866 0.09427 0.10665 0.11263 0.11578 0.12799 0.13217 0.13361 0.14208 0.14671 0.15164 0.16593 0.18258 0.19073 0.19967 0.20411 0.21519 0.23977 0.24597 0.25050 0.25161 0.26158 0.27335 0.27453 0.29454 0.29838 0.30795 0.31505 0.31518 0.32277 0.32312 0.32504 0.33939 0.34235 0.35037 0.35192 0.36014 0.36762 0.37419 0.37699 0.37815 0.39021 0.39218 0.39451 0.40310 0.41436 0.42382 0.43309 0.44340 0.45835 0.46273 0.46664 0.47502 0.51027 0.53086 0.53421 0.55372 0.56750 0.57349 0.58075 0.59113 0.59411 0.59912 0.60375 0.60656 0.62400 0.64146 0.67503 0.67910 0.67951 0.70857 0.71742 0.73306 0.76372 0.77717 0.81777 0.82623 0.84921 0.88276 0.88735 0.90165 0.90947 0.92428 0.96112 0.97065 1.00514 1.01965 1.03142 1.05121 1.09550 1.14353 1.16596 1.19526 1.22037 1.27764 1.30961 1.32987 1.39026 1.42722 1.43651 1.47034 1.54419 1.73982 22.23440 22.28705 22.49077 22.52735 22.53479 22.53861 22.59105 22.61793 22.64287 22.66752 22.73539 22.75323 31.33727 31.40208 31.48624 41.44789 41.55290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N C C C C C C C C C C C C H H H H H H H H H -0.211694 -0.211691 -0.095033 -0.099088 0.023347 0.354035 0.387605 -0.349696 -0.349611 -0.333337 -0.333448 0.340153 -0.380646 -0.380487 -0.193305 -0.193404 -0.238963 0.251502 0.251441 0.290291 0.290271 0.239572 0.239484 0.233710 0.233689 0.235303 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C C C C C C -0.211694 -0.211691 -0.095033 -0.099088 0.023347 0.354035 0.387605 -0.098194 -0.098169 -0.043046 -0.043177 0.340153 -0.141074 -0.141003 0.040405 0.040284 -0.003661 0.00000 2.56244486e+00 1.27434768e-04 -1.90583908e-01 3.17935815e+02 4.89684000e-04 1.56918031e+02 -7.13244509e+00 1.17420857e-02 6.42918531e+01 -214.8642 -49.8864 -8.1216 -0.0009 -0.0007 -0.0006 2.2126 2.7162 38.2999 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 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