Gaussian 09 GINC-KIMIK2119 CBGUSER 000145787 EM64L-G09RevD.01 21-Jul-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 164.11979999999994 0 1 AuxInfo=1/0/N:11,12,7,9,6,10,4,5,8,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s2;s5;s6s8;s7;s9s11;s1s3s8;s6;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2916.inp" -scrdir="/scratch/" chk=000145787.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 000145787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 13 5 8 13 20 21 5 6 7 9 10 14 11 15 10 13 12 16 17 12 18 19 1.2443 1.3464 1.3527 1.3925 1.0152 1.0146 1.4106 1.4013 1.4053 1.3922 1.3874 1.0876 1.3919 1.0877 1.3801 1.4528 1.397 1.0885 1.0844 1.3892 1.0858 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 13 20 5 5 6 2 2 4 4 4 10 4 4 11 2 2 10 5 5 12 6 6 8 7 7 12 9 9 11 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 20 21 21 6 7 7 4 9 9 10 14 14 11 15 15 10 13 13 12 16 16 8 17 17 12 18 18 11 19 19 3 8 8 118.2199 122.0771 120.9567 116.9662 118.0882 120.3281 121.5837 121.8437 120.0966 118.0597 120.2028 120.6991 119.0981 120.3979 120.6091 118.993 124.1114 115.6094 120.2792 121.6217 119.7814 118.5969 117.5339 119.8575 122.6086 119.5786 120.1856 120.2358 120.0141 119.9137 120.0722 120.7291 121.4777 117.7871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 20 20 21 21 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 14 14 4 4 15 15 2 2 13 13 2 2 10 10 5 5 16 16 7 7 18 18 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 5 5 8 8 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 4 9 10 13 1 8 1 8 2 9 2 9 10 14 10 14 11 15 11 15 12 16 12 16 8 17 8 17 12 18 12 18 6 17 6 17 1 3 1 3 11 19 11 19 9 19 9 19 0.0158 -179.9933 -0.0162 179.9889 179.4996 0.3861 -0.4684 -179.5819 -0.0047 -179.9958 179.9865 -0.0046 -0.0068 179.9978 -179.9979 0.0067 -0.0046 -179.9941 179.9864 -0.0031 -179.9869 0.0122 0.0043 -179.9966 0.0067 179.9901 -179.9978 -0.0145 0.014 -179.9957 -179.9964 -0.006 0.0049 -179.9779 179.9996 0.0167 -179.113 -0.0065 0.8919 179.9984 0.005 -179.9978 -179.9941 0.0031 -0.0142 179.9887 179.9955 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4178 LenP2D= 14890. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.28D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01391 0.01787 0.01796 0.01993 0.02039 0.02062 0.02103 0.02122 0.02148 0.02156 0.02169 0.02182 0.02195 0.02214 0.02256 0.02296 0.02334 0.04738 0.10883 0.14557 0.16000 0.16000 0.16000 0.16009 0.16042 0.16090 0.21620 0.22102 0.22623 0.22986 0.24116 0.24687 0.25252 0.25366 0.28465 0.34799 0.35011 0.35081 0.35123 0.35335 0.35448 0.35528 0.38308 0.41741 0.43634 0.44450 0.45082 0.45272 0.45520 0.45822 0.46502 0.47119 0.47675 0.49331 0.51630 0.58996 0.80817 RFO step: Lambda=-6.09895788D-07. 1 2 0.00086557 0.00000051 0.00000056 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.40058 2.61997 2.55329 2.59694 1.93355 1.92284 2.74171 2.71040 2.70586 2.70556 2.63343 2.07131 2.63967 2.07234 2.70457 2.86690 2.63940 2.06813 2.06553 2.70736 2.06983 2.06986 2.06272 2.05643 2.09282 2.13394 2.05564 2.07803 2.14951 2.12688 2.07286 2.08345 2.08968 2.08417 2.10934 2.10181 2.07829 2.10309 2.16085 2.04896 2.07337 2.09839 2.05789 2.12691 2.07061 2.15194 2.06064 2.10151 2.09704 2.08464 2.10319 2.09547 2.08453 2.17724 2.12370 1.98225 0.00006 -3.14153 -0.00013 3.14153 -3.14093 -0.00116 0.00074 3.14051 0.00000 3.14159 3.14158 -0.00002 -0.00001 -3.14159 -3.14159 0.00002 0.00001 -3.14157 3.14159 0.00000 -3.14158 0.00001 0.00001 -3.14158 -0.00004 -3.14154 3.14153 0.00003 -0.00001 3.14159 3.14158 -0.00001 0.00012 -3.14156 -3.14154 -0.00003 3.14053 0.00070 -0.00100 -3.14083 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -0.00006 0.00013 0.00017 -0.00002 -0.00008 0.00009 0.00007 0.00005 0.00005 0.00000 0.00014 0.00000 0.00010 -0.00001 0.00005 0.00012 0.00009 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00008 0.00005 0.00001 -0.00006 -0.00003 0.00004 -0.00001 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00014 0.00020 -0.00006 0.00001 0.00008 -0.00009 0.00008 -0.00011 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00019 0.00002 0.00017 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00005 -0.00004 0.00005 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00026 -0.00026 0.00031 -0.00008 -0.00013 0.00010 0.00058 -0.00007 0.00004 0.00020 0.00019 0.00003 0.00005 0.00002 -0.00007 -0.00027 0.00002 0.00002 0.00005 0.00006 0.00005 0.00006 0.00008 0.00055 -0.00049 -0.00007 -0.00027 0.00003 0.00024 0.00017 0.00006 -0.00023 0.00004 0.00021 -0.00025 0.00006 -0.00003 -0.00002 -0.00025 0.00010 0.00015 0.00007 0.00016 -0.00024 0.00023 -0.00048 0.00025 -0.00004 -0.00009 0.00013 0.00010 -0.00024 0.00014 -0.00039 0.00008 0.00030 -0.00003 -0.00001 0.00003 0.00010 -0.00091 0.00059 -0.00059 0.00092 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00009 -0.00006 0.00080 -0.00065 0.00087 -0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00033 0.00030 0.00004 0.00007 -0.00006 0.00009 -0.00038 0.00007 0.00003 -0.00026 0.00010 -0.00003 0.00016 -0.00006 0.00004 0.00024 0.00017 -0.00002 -0.00002 -0.00013 0.00003 0.00000 0.00019 0.00006 0.00042 -0.00049 0.00012 0.00017 -0.00029 -0.00013 0.00010 0.00003 -0.00002 -0.00008 0.00011 -0.00015 0.00033 -0.00017 -0.00021 0.00049 -0.00028 -0.00002 0.00039 -0.00037 0.00006 -0.00032 0.00026 -0.00004 -0.00007 0.00011 0.00002 -0.00012 0.00010 -0.00039 0.00004 0.00035 -0.00004 -0.00008 0.00014 -0.00006 0.00038 0.00070 -0.00013 0.00019 -0.00004 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00006 -0.00002 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00015 -0.00007 0.00005 0.00012 0.00037 0.00006 0.00019 -0.00012 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00035 -0.00001 -0.00020 0.00019 0.00020 0.00000 0.00007 -0.00006 0.00029 0.00000 0.00022 -0.00003 -0.00003 -0.00003 0.00020 0.00000 0.00003 -0.00008 0.00008 0.00006 0.00027 0.00062 -0.00006 -0.00056 -0.00015 0.00021 -0.00006 0.00004 0.00016 -0.00020 0.00002 0.00012 -0.00014 -0.00010 0.00029 -0.00019 -0.00046 0.00058 -0.00012 0.00005 0.00056 -0.00061 0.00029 -0.00081 0.00052 -0.00008 -0.00016 0.00024 0.00012 -0.00036 0.00024 -0.00078 0.00013 0.00065 -0.00007 -0.00009 0.00017 0.00004 -0.00053 0.00130 -0.00072 0.00110 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00006 -0.00005 0.00008 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00016 -0.00006 -0.00004 0.00007 0.00117 -0.00059 0.00105 -0.00071 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 2.40051 2.62001 2.55365 2.59693 1.93335 1.92303 2.74191 2.71040 2.70593 2.70550 2.63372 2.07131 2.63988 2.07231 2.70454 2.86687 2.63960 2.06812 2.06556 2.70729 2.06991 2.06992 2.06299 2.05705 2.09275 2.13338 2.05548 2.07824 2.14946 2.12692 2.07302 2.08325 2.08970 2.08429 2.10920 2.10171 2.07858 2.10290 2.16039 2.04955 2.07324 2.09844 2.05845 2.12630 2.07090 2.15114 2.06115 2.10142 2.09689 2.08488 2.10331 2.09510 2.08477 2.17646 2.12382 1.98290 -0.00001 3.14157 0.00004 3.14157 -3.14146 0.00014 0.00002 -3.14157 -0.00001 3.14159 3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 -3.14159 0.00001 -0.00001 3.14159 0.00002 -3.14159 -3.14157 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00005 3.14157 -3.14158 0.00004 -3.14148 0.00011 0.00005 -3.14154 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000056 0.004574 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.678007e-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 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 13 5 8 13 20 21 5 6 7 9 10 14 11 15 10 13 12 16 17 12 18 19 1.2703 1.3864 1.3511 1.3742 1.0232 1.0175 1.4508 1.4343 1.4319 1.4317 1.3936 1.0961 1.3969 1.0966 1.4312 1.5171 1.3967 1.0944 1.093 1.4327 1.0953 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 13 13 20 5 5 6 2 2 4 4 4 10 4 4 11 2 2 10 5 5 12 6 6 8 7 7 12 9 9 11 1 1 3 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 20 21 21 6 7 7 4 9 9 10 14 14 11 15 15 10 13 13 12 16 16 8 17 17 12 18 18 11 19 19 3 8 8 118.1852 117.825 119.9096 122.2655 117.7793 119.0626 123.1581 121.8611 118.7662 119.3727 119.7296 119.414 120.8565 120.4247 119.077 120.4983 123.8078 117.397 118.7952 120.2286 117.9084 121.863 118.6371 123.2972 118.0657 120.4074 120.1518 119.4408 120.504 120.0615 119.4345 124.7466 121.6788 113.5745 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 8 8 5 5 20 20 21 21 6 6 7 7 5 5 7 7 5 5 6 6 2 2 4 4 4 4 14 14 4 4 15 15 2 2 13 13 2 2 10 10 5 5 16 16 7 7 18 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 5 5 8 8 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 4 9 10 13 1 8 1 8 2 9 2 9 10 14 10 14 11 15 11 15 12 16 12 16 8 17 8 17 12 18 12 18 6 17 6 17 1 3 1 3 11 19 11 19 9 19 9 0.0036 180.0038 -0.0072 179.9964 -179.9618 -0.0662 0.0422 -180.0622 0.0002 180.0 179.9992 -0.001 -0.0007 -179.9998 -179.9997 0.0012 0.0008 -179.999 -180.0003 0.0 -179.9994 0.0003 0.0008 180.0005 -0.0024 -179.9972 -180.0033 0.0019 -0.0003 179.9996 179.9994 -0.0007 0.0067 180.0018 -179.997 -0.0019 -180.0607 0.0401 -0.0573 -179.9565 -0.0004 -180.0005 -180.0001 -0.0002 0.0001 180.0002 180.0002 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11979999999994 AuxInfo=1/0/N:11,12,7,9,6,10,4,5,8,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s2;s5;s6s8;s7;s9s11;s1s3s8;s6;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.524759 0.000000 2.293078 2.686690 0.000000 4.972154 2.409735 4.956543 0.000000 4.663197 1.346438 4.032004 1.410598 0.000000 4.184719 2.782280 4.802078 1.401266 2.411357 0.000000 6.362102 3.683277 6.313167 1.405288 2.442651 2.449709 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-0.01948 -1.05138 0.93106 -0.95025 1.08811 -0.55449 -0.21326 1.26606 0.37692 -0.91290 0.20751 -0.40622 -0.48631 0.43006 0.41492 -0.26057 -0.64432 -0.30754 -0.17786 -0.09346 -0.87519 0.33854 0.21603 -0.09749 -0.26009 -0.02771 0.02012 -0.02300 -0.01281 -0.01698 -0.04761 0.00157 -0.01330 -0.00167 0.01423 -0.01819 -0.00270 -0.01236 1 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13246 0.85925 0.97057 0.84354 1.17756 1.19968 1.02121 0.30982 0.36080 0.37651 1.15967 0.83030 0.88149 0.75368 0.96380 1.14963 0.83921 -0.10232 0.27645 0.28249 1.15912 0.83128 0.82640 0.72901 1.00136 0.96688 1.17322 0.20595 0.19114 0.54270 1.17426 0.81381 0.76374 0.35087 0.94531 0.93408 0.77856 -0.16034 -0.20850 0.20217 1.17425 0.81377 0.77097 0.31641 0.89993 0.94856 0.79514 0.08393 0.04243 0.20510 1.17437 0.81395 0.75734 0.54083 0.94214 0.95248 0.73101 0.00934 0.16381 0.23066 1.17434 0.81401 0.75368 0.54439 0.92326 0.94927 0.76004 0.05534 0.18163 0.24073 1.17432 0.81387 0.77647 0.34515 0.91252 0.92480 0.78252 -0.07069 0.06197 0.22061 1.17435 0.81398 0.75673 0.52701 0.92919 0.95194 0.75091 0.00840 0.19717 0.22516 1.17431 0.81402 0.75504 0.51796 0.95449 0.94796 0.74960 0.09028 0.09932 0.21308 1.17437 0.81409 0.75650 0.52458 0.95292 0.92685 0.74953 0.15228 -0.03441 0.23630 1.17438 0.81410 0.75787 0.51826 0.93770 0.93846 0.74906 0.05180 0.04334 0.23938 1.17449 0.81396 0.79621 0.20288 0.92289 0.84873 0.74370 0.13508 0.05569 0.16134 0.51880 0.22903 0.51891 0.23851 0.51627 0.22218 0.51103 0.19889 0.51971 0.23867 0.51924 0.23914 0.48653 0.17415 0.49218 0.18201 4.0997 -1.0003 0.0239 4.2200 -76.1795 -61.7550 -78.5821 9.6542 -0.0968 0.0308 -4.0073 10.4172 -6.4099 9.6542 -0.0968 0.0308 82.9696 -1.2494 -0.0210 -5.6708 -46.5819 0.2626 -6.3176 1.8790 0.0286 -0.0971 -2537.6572 -585.3690 -82.3549 173.1022 -1.2164 23.1661 0.0357 0.1635 -0.0215 -439.1092 -473.1520 -145.0443 0.5433 -0.0383 -7.2495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:11,12,7,9,6,10,4,5,8,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s2;s5;s6s8;s7;s9s11;s1s3s8;s6;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.615906 0.000000 2.343554 2.689116 0.000000 5.090457 2.480067 5.018851 0.000000 4.781602 1.386428 4.074949 1.450850 0.000000 4.270505 2.852628 4.849666 1.434281 2.470188 0.000000 6.509642 3.766295 6.395027 1.431881 2.484663 2.520717 0.000000 2.437110 1.351145 2.420283 2.790757 2.348903 2.429410 4.220722 0.000000 6.029982 2.425387 4.901574 2.488472 1.431722 3.780840 2.848653 3.653272 0.000000 2.878815 2.454758 3.730298 2.445715 2.802509 1.393550 3.776510 1.431199 4.234230 0.000000 7.437387 4.230840 6.917573 2.455042 2.844739 3.785942 1.396852 5.030313 2.456583 4.899857 0.000000 7.230418 3.703839 6.273671 2.847106 2.452374 4.280287 2.455521 4.800972 1.396711 5.083796 1.432675 0.000000 1.270331 2.452272 1.374242 4.307854 3.729837 3.810987 5.737584 1.517097 4.876341 2.538037 6.505605 6.141357 0.000000 4.957482 3.948712 5.841526 2.191515 3.467944 1.096089 2.766531 3.435894 4.672943 2.170305 4.154805 4.938535 4.705376 0.000000 7.000186 4.658509 7.190699 2.186122 3.476276 2.759968 1.096635 4.883874 3.945288 4.143418 2.169944 3.453879 6.383841 2.552270 0.000000 6.168181 2.622939 4.649070 3.468660 2.171253 4.639564 3.942827 3.969177 1.094405 4.843121 3.461405 2.182282 4.931972 5.609173 5.039436 0.000000 2.522924 3.410488 4.051862 3.460926 3.892463 2.192969 4.704288 2.171417 5.323821 1.093032 5.908642 6.166653 2.700986 2.555923 4.904446 5.898751 0.000000 8.497330 5.325845 8.011825 3.449721 3.939922 4.681095 2.165152 6.105757 3.440383 5.885235 1.095306 2.189719 7.590582 4.870886 2.503573 4.360084 6.852891 0.000000 8.178536 4.587054 7.022334 3.942311 3.447165 5.375609 3.439655 5.773368 2.164076 6.152483 2.189664 1.095323 7.039124 6.017341 4.349117 2.523184 7.240150 2.509317 0.000000 3.229933 2.223010 1.023191 4.696090 3.537689 4.825181 5.982724 2.506085 4.129868 3.932370 6.320679 5.524473 2.061099 5.887940 6.879216 3.738820 4.493618 7.402040 6.186453 0.000000 2.610653 3.703764 1.017523 6.027646 5.088359 5.788900 7.410154 3.369886 5.863977 4.592328 7.928588 7.247777 2.078074 6.743054 8.192960 5.525373 4.752776 9.022000 7.956165 1.787138 0.000000 2.1067158 0.4988192 0.4033223 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4174 LenP2D= 14785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.74D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -569.660021388617 -569.605847640777 0.054173747840 -569.773232413982 -0.167384773205 -569.804963941203 -0.031731527221 -569.867256852899 -0.062292911696 -569.870841135497 -0.003584282598 -569.871928860270 -0.001087724773 -569.872047356289 -0.000118496019 -569.872079111968 -0.000031755679 -569.872006550024 0.000072561944 -569.872006484459 0.000000065565 -569.872006688619 -0.000000204161 -569.872006725755 -0.000000037135 -569.872006740916 -0.000000015162 -569.872006742452 -0.000000001536 -569.872006742547 -0.000000000095 -569.872006742575 -0.000000000028 -569.872006742573 0.000000000002 -569.872006743 18 5.680152159532e+02 -2.760463665921e+03 9.065139410252e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 2818572288 MDV= 2760905159 LenX= 2760905159 LenY= 2760883402 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.61294090e+00 -3.93537744e-01 9.39320334e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.029225830 0.030192322 0.000362467 -0.024582902 -0.010435945 0.000151241 0.008064736 -0.000225340 0.000578302 0.008768822 0.019956919 -0.000008655 0.003758770 -0.001718637 -0.000063424 -0.012074888 0.018026693 -0.000009136 0.019458360 0.003623684 0.000007190 0.012588283 -0.038326746 0.000644990 0.023637795 -0.030832617 -0.000050953 0.012099645 0.035736017 0.000016306 0.008745625 0.025874723 -0.000010809 -0.011910465 -0.025300404 0.000006135 -0.022646349 -0.039397784 -0.001652133 0.003932909 0.004746159 0.000013401 -0.000873160 0.006395650 0.000000728 -0.004834083 -0.003069299 -0.000001712 -0.008015630 -0.000971549 -0.000027978 0.006249116 0.001897728 -0.000004204 0.003378705 -0.005124361 -0.000002134 0.008949276 0.002599920 0.000082122 -0.005468733 0.006352868 -0.000031744 0.039397784 0.014069454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -569.887665581851 -569.887687093487 -0.000021511637 -569.887685887333 0.000001206154 -569.887687370582 -0.000001483249 -569.887687384606 -0.000000014024 -569.887687407830 -0.000000023224 -569.887687409397 -0.000000001567 -569.887687409459 -0.000000000062 -569.887687409470 -0.000000000011 -569.887687409462 0.000000000008 -569.887687409 10 5.671239455288e+02 -2.735703567348e+03 8.946645762932e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 2818572288 MDV= 2760905159 LenX= 2760905159 LenY= 2760883402 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.732530 -14.017149 -14.014624 -10.003451 -9.958744 -9.958156 -9.939022 -9.934937 -9.926799 -9.926288 -9.926188 -9.923907 -9.921460 -0.943212 -0.883987 -0.824855 -0.787430 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2.061690 1.598623 2.223704 1.496243 2.239399 2.480177 2.816634 1.811416 2.380629 1.624854 2.837510 2.351657 2.290793 2.015200 3.390514 2.662918 2.601234 2.099960 2.542847 2.258254 2.202482 2.114620 2.643764 2.601097 2.687896 2.716764 2.920684 2.933996 2.850418 2.964818 2.820187 2.840606 3.050680 2.891382 2.859904 2.821222 2.624761 2.755334 2.614267 2.753962 2.631687 2.707567 3.342574 2.957873 3.078967 3.999025 5.114125 57.413183 57.413696 57.407429 57.405048 57.403594 57.392537 57.399625 57.398704 57.392769 57.378869 80.074535 80.067928 105.844949 5.671239455288D+02 PT532.800S 2017-07-21T12:31:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C H H H H H H H H -0.251400 -0.034413 -0.627072 0.406036 -0.050482 -0.315947 -0.396694 0.058466 -0.334845 -0.316064 -0.253006 -0.224345 0.145033 0.252167 0.242580 0.261552 0.290079 0.241623 0.241617 0.339314 0.325801 0.00000 -9.95816 -9.93902 -9.93494 -9.92680 -9.92629 -9.92619 -9.92391 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0.21003 0.51522 0.25091 0.51497 0.24944 0.47798 0.16856 0.48903 0.18065 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N C C C C C C C C C C H H H H H H H H -0.265771 -0.080046 -0.615115 0.413213 -0.059210 -0.305701 -0.385002 0.026560 -0.321041 -0.281913 -0.243116 -0.219707 0.153663 0.248081 0.238266 0.260325 0.283286 0.233876 0.235582 0.353455 0.330315 0.00000 1.60233770e+00 -4.81460598e-01 -7.33627936e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0727 -1.2238 -0.0019 4.2526 -76.4631 -61.8968 -79.3684 10.3721 0.0051 0.0002 -3.8870 10.6793 -6.7923 10.3721 0.0051 0.0002 88.9296 -0.8776 -0.0543 -4.0762 -49.2116 -0.0595 -6.4130 1.6438 -0.0091 0.0363 -2639.2652 -610.6703 -84.0471 189.1678 0.4171 26.3721 -0.0846 0.3996 -0.1368 -455.3780 -490.9496 -150.1097 -0.1282 0.0762 -5.5213 0 -569.8876874 3.524E-9 6.983E-5 -2.8899005,7.939829,-5.0499285,7.7114103,0.0037718,0.0001714 C01 [X(C10H8N2O1)] 1.6023377 -0.4814606 -0.0007336 @ -0.000016104 -0.000115939 -0.000079911 0.000101701 -0.000007080 -0.000018662 0.000048817 0.000098443 -0.000063134 0.000049633 -0.000021140 0.000001885 0.000080048 -0.000066158 0.000008002 0.000073921 0.000118801 0.000003137 -0.000054611 0.000153734 -0.000001373 -0.000162509 -0.000026049 -0.000059327 -0.000156509 0.000012381 0.000002718 -0.000114098 -0.000125200 -0.000011746 0.000054203 -0.000111648 0.000000070 0.000089451 0.000081716 -0.000000860 0.000012152 0.000061080 0.000218863 -0.000012495 0.000004835 0.000000801 0.000020455 -0.000009675 -0.000000304 0.000081078 -0.000020376 0.000000289 0.000035128 0.000054520 0.000002853 0.000026593 0.000043234 0.000000444 -0.000004101 -0.000037376 -0.000000520 -0.000089853 -0.000008910 0.000005048 -0.000062899 -0.000079192 -0.000008274 164.11979999999994 AuxInfo=1/0/N:11,12,7,9,6,10,4,5,8,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s2;s5;s6s8;s7;s9s11;s1s3s8;s6;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000145787 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:11,12,7,9,6,10,4,5,8,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s2;s5;s6s8;s7;s9s11;s1s3s8;s6;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19654.inp" -scrdir="/scratch/" chk=000145787-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 000145787 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000219 0.000074 0.005295 0.001265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.079486e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.0273378440 146 344 146 45 45 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 21 21 21 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 0 164.11979999999994 AuxInfo=1/0/N:11,12,7,9,6,10,4,5,8,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s2;s5;s6s8;s7;s9s11;s1s3s8;s6;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.615906 0.000000 2.343554 2.689116 0.000000 5.090458 2.480067 5.018851 0.000000 4.781602 1.386427 4.074949 1.450850 0.000000 4.270505 2.852628 4.849666 1.434281 2.470188 0.000000 6.509641 3.766294 6.395026 1.431880 2.484663 2.520717 0.000000 2.437110 1.351145 2.420283 2.790758 2.348903 2.429410 4.220722 0.000000 6.029982 2.425387 4.901574 2.488472 1.431723 3.780840 2.848653 3.653272 0.000000 2.878815 2.454759 3.730299 2.445716 2.802509 1.393550 3.776510 1.431199 4.234231 0.000000 7.437387 4.230840 6.917574 2.455041 2.844740 3.785942 1.396852 5.030313 2.456583 4.899857 0.000000 7.230418 3.703839 6.273671 2.847105 2.452374 4.280286 2.455520 4.800973 1.396711 5.083796 1.432674 0.000000 1.270332 2.452272 1.374242 4.307854 3.729836 3.810987 5.737583 1.517097 4.876341 2.538037 6.505605 6.141357 0.000000 4.957483 3.948713 5.841527 2.191515 3.467944 1.096090 2.766531 3.435894 4.672944 2.170306 4.154805 4.938535 4.705377 0.000000 7.000186 4.658509 7.190700 2.186122 3.476277 2.759968 1.096636 4.883875 3.945288 4.143418 2.169944 3.453879 6.383841 2.552270 0.000000 6.168181 2.622939 4.649070 3.468660 2.171253 4.639564 3.942827 3.969178 1.094405 4.843121 3.461405 2.182283 4.931972 5.609174 5.039436 0.000000 2.522925 3.410488 4.051863 3.460926 3.892462 2.192969 4.704287 2.171416 5.323821 1.093032 5.908642 6.166653 2.700986 2.555924 4.904446 5.898751 0.000000 8.497329 5.325845 8.011825 3.449721 3.939922 4.681095 2.165153 6.105756 3.440383 5.885235 1.095305 2.189718 7.590581 4.870886 2.503573 4.360084 6.852890 0.000000 8.178537 4.587054 7.022334 3.942311 3.447166 5.375610 3.439655 5.773369 2.164076 6.152483 2.189665 1.095324 7.039124 6.017342 4.349118 2.523184 7.240150 2.509317 0.000000 3.229933 2.223010 1.023191 4.696090 3.537688 4.825181 5.982724 2.506086 4.129868 3.932371 6.320678 5.524473 2.061099 5.887940 6.879216 3.738820 4.493619 7.402040 6.186453 0.000000 2.610653 3.703764 1.017523 6.027647 5.088359 5.788900 7.410154 3.369886 5.863977 4.592329 7.928588 7.247777 2.078074 6.743054 8.192960 5.525373 4.752776 9.022000 7.956166 1.787139 0.000000 C10H8N2O 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 0 164.11979999999994 AuxInfo=1/0/N:11,12,7,9,6,10,4,5,8,13,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:21O1N2NC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s4;s4;s2;s5;s6s8;s7;s9s11;s1s3s8;s6;s7;s9;s10;s11;s12;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1067155 0.4988192 0.4033223 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= 4465 NPrTT= 23302 LenC2= 4174 LenP2D= 14785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.74D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -569.682280701916 -569.179897614979 0.502383086937 -569.629504967044 -0.449607352065 -569.858345157210 -0.228840190166 -569.874359360962 -0.016014203752 -569.886251612723 -0.011892251762 -569.887396256882 -0.001144644159 -569.887573995622 -0.000177738740 -569.887692254049 -0.000118258427 -569.887706554200 -0.000014300151 -569.887706823514 -0.000000269314 -569.887669454404 0.000037369110 -569.887669450083 0.000000004320 -569.887669516214 -0.000000066131 -569.887669559619 -0.000000043404 -569.887669567939 -0.000000008320 -569.887669568410 -0.000000000472 -569.887669568432 -0.000000000022 -569.887669568427 0.000000000005 -569.887669568 19 5.671240383974e+02 -2.735703698008e+03 8.946646521982e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.89D-15 1.52D-09 XBig12= 5.63D+02 1.66D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.89D-15 1.52D-09 XBig12= 1.31D+02 2.25D+00. 63 vectors produced by pass 2 Test12= 6.89D-15 1.52D-09 XBig12= 7.92D-01 1.19D-01. 63 vectors produced by pass 3 Test12= 6.89D-15 1.52D-09 XBig12= 3.02D-04 2.13D-03. 51 vectors produced by pass 4 Test12= 6.89D-15 1.52D-09 XBig12= 5.25D-08 2.99D-05. 10 vectors produced by pass 5 Test12= 6.89D-15 1.52D-09 XBig12= 7.48D-12 2.83D-07. 2 vectors produced by pass 6 Test12= 6.89D-15 1.52D-09 XBig12= 1.34D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 315 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.000 -9.309 132.405 0.001 0.001 47.921 409.793 -42.813 309.670 0.000 0.014 70.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT781.500S 2017-07-21T12:34:36.000+02:00 -18.73253 -14.01714 -14.01463 -10.00345 -9.95874 -9.95815 -9.93902 -9.93494 -9.92680 -9.92628 -9.92618 -9.92391 -9.92146 -0.94321 -0.88398 -0.82486 -0.78743 -0.74723 -0.70273 -0.68599 -0.61642 -0.58844 -0.55830 -0.54289 -0.49608 -0.48469 -0.47455 -0.45997 -0.41779 -0.41302 -0.40154 -0.39330 -0.38186 -0.36891 -0.35786 -0.34835 -0.32951 -0.32352 -0.31086 -0.28948 -0.24293 -0.23561 -0.22811 -0.22214 -0.20052 -0.10542 -0.07217 -0.03810 -0.00790 0.05490 0.07582 0.09128 0.10317 0.11535 0.11618 0.12101 0.12418 0.13791 0.15469 0.17416 0.18054 0.19994 0.20632 0.21815 0.22950 0.23164 0.24740 0.25700 0.26895 0.27663 0.28684 0.29870 0.31349 0.32184 0.32537 0.33045 0.33607 0.34583 0.34954 0.35966 0.36089 0.36631 0.37955 0.38969 0.39442 0.40992 0.42094 0.42862 0.44736 0.45128 0.45339 0.46462 0.48602 0.51038 0.51588 0.51644 0.55055 0.56850 0.58044 0.60781 0.61699 0.64596 0.66590 0.67104 0.69330 0.71778 0.74236 0.76129 0.78800 0.79750 0.81855 0.84186 0.90255 0.92289 0.92919 0.95327 0.95789 0.97263 0.98375 1.01617 1.05148 1.07440 1.12158 1.12651 1.15796 1.19171 1.21685 1.28140 1.35480 1.41137 1.45496 1.48035 1.68914 22.25055 22.43089 22.48859 22.54919 22.55664 22.59632 22.65245 22.66788 22.73751 22.75618 31.46079 31.55057 41.55829 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 O N N C C C C C C C C C C H H H H H H H H -0.265769 -0.080067 -0.615112 0.413189 -0.059166 -0.305700 -0.385006 0.026576 -0.321031 -0.281914 -0.243125 -0.219701 0.153660 0.248082 0.238260 0.260318 0.283284 0.233878 0.235577 0.353450 0.330318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N C C C C C C C C C C -0.265769 -0.080067 0.068656 0.413189 -0.059166 -0.057618 -0.146746 0.026576 -0.060712 0.001370 -0.009247 0.015875 0.153660 0.00000 1.59386564e+00 -5.08853337e-01 -5.20247604e-05 1.99000193e+02 -9.30918679e+00 1.32405307e+02 8.43951923e-04 1.02333698e-03 4.79209728e+01 -9.3013 -0.0004 -0.0002 0.0006 4.9722 10.7926 76.9064 90.2330 160.6497 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 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 76.8978 90.2285 160.6497 183.9100 247.3888 322.3388 348.5886 398.2901 475.5905 485.1167 491.1826 518.7277 563.0575 571.2314 614.9574 644.9984 671.0437 694.2010 738.4068 756.1773 779.0844 805.4714 865.4028 867.7240 894.6166 936.0265 969.4209 998.4448 1007.5137 1017.3293 1064.5982 1102.8130 1139.7818 1163.0246 1170.7193 1236.4643 1256.6653 1296.2561 1359.2937 1364.9138 1407.1035 1423.9321 1459.3283 1506.7977 1550.6013 1553.2345 1591.4750 1624.6654 1635.8389 3125.4589 3135.8948 3139.6510 3156.6353 3170.9188 3180.0917 3483.8742 3668.2001 6.7335 5.0371 5.0472 4.2679 4.8244 6.6107 4.5182 3.5045 2.9868 3.5972 2.9483 6.6388 6.8608 1.4883 7.1842 3.0633 4.7133 1.0806 2.0502 5.6478 1.7935 3.2215 1.5505 5.7925 1.7004 4.8592 1.3685 1.3321 1.3495 2.2028 2.0616 1.8343 1.2257 1.8557 1.2721 2.0081 1.8335 2.7450 3.1569 3.8728 5.8344 2.2663 3.1964 3.7550 2.1792 2.4453 6.4932 6.5036 5.8981 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