Gaussian 09 GINC-KIMIK2080 CBGUSER 000266150 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.0938 0 1 AuxInfo=1/0/N:9,10,7,11,12,6,8,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s1s3s6;s7;s9;s4s10;s2s5;s7;s9;s3;s10;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16064.inp" -scrdir="/scratch/" chk=000266150.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 12 8 12 5 8 15 6 11 12 18 7 8 9 13 10 14 11 16 17 19 1.2184 1.2115 1.4057 1.4191 1.0372 1.3626 1.3531 1.4263 1.0307 1.4034 1.5082 1.4008 1.0928 1.3949 1.0909 1.4095 1.0886 1.0973 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 6 3 3 12 4 4 7 6 6 9 1 1 3 7 7 10 9 9 11 4 4 10 2 2 5 3 3 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 8 15 15 11 12 18 18 7 8 8 9 13 13 3 6 6 10 14 14 11 16 16 10 17 17 5 19 19 118.0254 112.9204 119.0977 117.8684 120.0598 111.9372 119.4584 123.1006 117.8706 119.0152 118.2444 120.1238 121.6299 120.9513 122.6737 115.9675 119.3808 120.056 120.563 118.8115 120.9636 120.2248 122.594 116.0803 121.3256 121.4772 125.4661 112.7408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 15 15 5 5 15 15 11 11 6 6 3 3 18 18 4 4 8 8 4 4 7 7 6 6 13 13 7 7 14 14 9 9 16 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 5 5 5 5 8 8 8 8 6 6 11 11 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 18 12 18 1 6 1 6 7 8 10 17 2 19 2 19 9 13 9 13 1 3 1 3 10 14 10 14 11 16 11 16 4 17 4 17 -89.827 57.9155 55.5783 -156.6792 -15.3529 171.7837 -158.5923 28.5443 -0.056 -178.7003 -0.0966 179.8004 -11.1365 174.9821 -156.4845 29.6342 0.1861 -179.3044 178.8157 -0.6748 163.4502 -23.8214 -15.2511 157.4772 -0.1632 179.9985 179.3191 -0.5192 0.023 -179.8436 179.8604 -0.0061 0.1131 -179.7786 179.9806 0.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3470 LenP2D= 12252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.80D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00550 0.00723 0.01007 0.01142 0.01591 0.01914 0.02030 0.02060 0.02070 0.02091 0.02124 0.02171 0.02213 0.03155 0.04925 0.07704 0.11485 0.15473 0.15615 0.15999 0.16001 0.16008 0.16040 0.20630 0.21982 0.22046 0.22396 0.23071 0.24434 0.24615 0.25054 0.26113 0.31182 0.33347 0.33973 0.34490 0.34714 0.34983 0.38192 0.41111 0.42221 0.42592 0.43427 0.43909 0.44941 0.45008 0.46069 0.51424 0.53317 0.78529 0.97162 RFO step: Lambda=-1.52455293D-07. 1 2 0.00093563 0.00000090 0.00000118 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.41445 2.39021 2.63198 2.59684 1.94232 2.59091 2.56939 2.60410 1.94093 2.66918 2.83324 2.66912 2.06661 2.67226 2.06874 2.67682 2.06767 2.06980 2.09671 2.07131 2.06667 2.14520 2.05390 2.10297 1.97726 2.20295 2.15457 2.03374 2.09487 2.06304 2.07589 2.14425 2.12673 2.17386 1.98259 2.07681 2.10251 2.10386 2.07360 2.11584 2.09374 2.14444 2.02693 2.11182 2.15235 2.18001 1.95082 3.14123 0.00185 -0.00318 3.14062 -0.00148 3.14096 -3.14011 0.00232 -0.00010 -3.14147 0.00021 3.14145 0.00032 3.14138 3.13939 -0.00273 0.00003 3.14148 3.14139 -0.00034 3.14120 -0.00126 -0.00018 3.14055 -0.00006 -3.14122 -3.14151 0.00051 0.00017 -3.14127 3.14133 -0.00011 -0.00025 -3.14147 3.14119 -0.00003 0.00013 -0.00001 0.00009 -0.00006 0.00000 0.00006 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00006 0.00001 -0.00007 0.00001 0.00006 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00007 0.00003 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00007 0.00005 -0.00007 -0.00008 0.00003 0.00000 -0.00001 -0.00007 0.00007 -0.00001 -0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00016 0.00007 0.00010 -0.00001 -0.00003 -0.00019 0.00023 0.00003 -0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00012 -0.00001 0.00013 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00007 -0.00004 0.00012 0.00063 0.00005 0.00062 0.00004 -0.00030 0.00014 -0.00030 0.00015 -0.00002 0.00006 0.00004 0.00006 -0.00017 -0.00004 0.00049 0.00062 -0.00002 -0.00006 -0.00010 -0.00013 0.00002 -0.00044 0.00009 -0.00037 0.00004 0.00005 0.00008 0.00009 -0.00002 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00005 0.00017 -0.00001 0.00027 -0.00016 -0.00007 0.00013 0.00000 0.00001 -0.00002 0.00005 -0.00011 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00023 -0.00012 0.00036 0.00004 -0.00034 -0.00001 0.00036 -0.00009 0.00011 -0.00002 0.00003 0.00000 -0.00003 -0.00030 0.00018 0.00012 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00009 0.00017 -0.00008 -0.00080 -0.00141 0.00116 0.00055 0.00123 0.00046 -0.00082 -0.00159 0.00018 -0.00040 -0.00023 0.00019 0.00072 0.00113 0.00142 0.00182 -0.00023 -0.00015 0.00037 0.00045 0.00118 0.00196 0.00062 0.00141 0.00031 -0.00028 0.00023 -0.00036 -0.00035 -0.00040 0.00024 0.00019 0.00032 -0.00012 0.00037 -0.00007 0.00024 0.00004 0.00019 -0.00024 -0.00005 0.00013 -0.00001 -0.00006 0.00005 0.00005 -0.00020 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00039 -0.00006 0.00046 0.00003 -0.00038 -0.00021 0.00058 -0.00006 0.00008 -0.00002 0.00001 -0.00002 0.00001 -0.00042 0.00017 0.00025 0.00003 -0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00016 0.00013 0.00003 -0.00017 -0.00136 0.00178 0.00059 0.00092 0.00060 -0.00112 -0.00144 0.00016 -0.00034 -0.00019 0.00026 0.00055 0.00108 0.00191 0.00244 -0.00025 -0.00021 0.00027 0.00031 0.00120 0.00152 0.00071 0.00104 0.00035 -0.00023 0.00031 -0.00027 -0.00038 -0.00042 0.00020 0.00016 0.00030 -0.00016 0.00035 -0.00012 2.41470 2.39025 2.63217 2.59659 1.94227 2.59104 2.56938 2.60404 1.94098 2.66922 2.83305 2.66913 2.06661 2.67227 2.06875 2.67684 2.06769 2.06980 2.09667 2.07092 2.06661 2.14566 2.05393 2.10259 1.97705 2.20354 2.15451 2.03383 2.09485 2.06305 2.07588 2.14426 2.12630 2.17404 1.98284 2.07685 2.10247 2.10387 2.07359 2.11585 2.09375 2.14444 2.02694 2.11181 2.15219 2.18014 1.95086 3.14107 0.00049 -0.00141 3.14121 -0.00056 3.14156 -3.14123 0.00089 0.00006 3.14137 0.00002 -3.14148 0.00087 -3.14073 3.14130 -0.00029 -0.00022 3.14127 -3.14152 -0.00003 -3.14079 0.00027 0.00053 3.14158 0.00029 -3.14145 -3.14120 0.00025 -0.00021 3.14149 3.14153 0.00005 0.00005 3.14155 3.14153 -0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000028 0.004872 0.000936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.969269e-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 1 2 3 3 3 4 4 5 5 6 6 7 7 9 9 10 10 11 12 8 12 5 8 15 6 11 12 18 7 8 9 13 10 14 11 16 17 19 1.2777 1.2648 1.3928 1.3742 1.0278 1.3711 1.3597 1.378 1.0271 1.4125 1.4993 1.4124 1.0936 1.4141 1.0947 1.4165 1.0942 1.0953 1.1095 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0 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 5 5 8 6 3 3 12 4 4 7 6 6 9 1 1 3 7 7 10 9 9 11 4 4 10 2 2 5 3 3 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 8 15 15 11 12 18 18 7 8 8 9 13 13 3 6 6 10 14 14 11 16 16 10 17 17 5 19 19 118.6773 118.4113 122.9111 117.6799 120.4914 113.2886 126.2198 123.448 116.5249 120.0271 118.2036 118.94 122.8564 121.8525 124.5532 113.5943 118.9927 120.4648 120.5425 118.8084 121.2289 119.9627 122.8673 116.1345 120.9982 123.3207 124.9055 111.7738 -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 = 0.0001|-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 = -0.0001|-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 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 8 8 15 15 5 5 15 15 11 11 6 6 3 3 18 18 4 4 8 8 4 4 7 7 6 6 13 13 7 7 14 14 9 9 16 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 5 5 5 5 8 8 8 8 6 6 11 11 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 18 12 18 1 6 1 6 7 8 10 17 2 19 2 19 9 13 9 13 1 3 1 3 10 14 10 14 11 16 11 16 4 17 4 179.9795 0.1063 -0.1824 179.9443 -0.0846 179.9636 -179.9149 0.1332 -0.0057 180.0068 0.0123 -180.008 0.0182 -180.0124 179.8739 -0.1567 0.0015 179.9935 -180.0114 -0.0194 -180.0224 -0.072 -0.0104 179.94 -0.0035 -179.9789 -179.9952 0.0294 0.0095 180.0185 179.9849 -0.0062 -0.0144 180.0068 179.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.0938 AuxInfo=1/0/N:9,10,7,11,12,6,8,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s1s3s6;s7;s9;s4s10;s2s5;s7;s9;s3;s10;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.919331 0.000000 2.297095 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13244 0.85925 0.97154 0.83620 1.29236 1.06441 1.05512 0.42670 0.23214 0.34817 1.13248 0.85924 0.97656 0.83292 1.26610 1.05318 1.08244 0.40510 0.26499 0.32703 1.15928 0.83103 0.83497 0.75535 0.86316 1.02838 1.16657 0.09870 0.19804 0.41331 1.15972 0.83034 0.88544 0.74897 1.09153 1.00552 0.83841 0.16785 0.03257 0.28168 1.15931 0.83109 0.84282 0.68866 0.89037 1.04250 1.12258 0.13265 0.22672 0.34308 1.17437 0.81394 0.76870 0.40782 0.92056 0.87258 0.79059 0.02592 -0.01678 0.22024 1.17437 0.81406 0.75798 0.52379 0.91676 0.96017 0.74661 -0.02561 0.19448 0.20729 1.17451 0.81395 0.79874 0.22445 0.90182 0.85167 0.75199 0.09556 0.07091 0.12497 1.17441 0.81414 0.76176 0.49886 0.94284 0.92865 0.74138 0.07891 0.01282 0.22306 1.17439 0.81414 0.76017 0.50145 0.94355 0.92201 0.75483 0.12040 -0.05006 0.22077 1.17442 0.81416 0.77090 0.49346 0.87173 0.95796 0.75717 0.13994 0.16674 0.21258 1.17457 0.81429 0.80615 0.35173 0.92188 0.82983 0.76265 0.14460 0.11335 0.11744 0.50880 0.21201 0.51587 0.23493 0.47503 0.17264 0.51526 0.24451 0.51490 0.23595 0.48769 0.18775 0.51243 0.30283 -3.0001 -0.7921 -2.0071 3.6954 -49.1337 -69.7637 -73.5591 -8.1992 -7.2512 -0.9085 15.0185 -5.6115 -9.4069 -8.1992 -7.2512 -0.9085 -14.6936 9.3473 -2.5481 -19.3056 -28.7223 -11.6319 -1.9365 -4.0725 -11.5789 -0.6377 -2077.3679 -496.1902 -172.0938 -76.5374 -65.5355 46.8337 7.3769 2.7141 6.6649 -464.9319 -494.0417 -114.8673 -24.2524 -24.2272 13.8618 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:9,10,7,11,12,6,8,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s1s3s6;s7;s9;s4s10;s2s5;s7;s9;s3;s10;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.897138 0.000000 2.318188 2.783239 0.000000 3.638439 4.693460 2.661810 0.000000 2.720259 2.326743 1.392781 4.051918 0.000000 2.460338 5.011894 2.405319 1.371053 3.704355 0.000000 2.935722 6.399239 3.709124 2.451458 4.894612 1.412467 0.000000 1.277674 4.154247 1.374187 2.442061 2.380156 1.499288 2.522372 0.000000 4.344299 7.349582 4.828171 2.837481 6.116922 2.423997 1.412437 3.804762 0.000000 5.115110 7.128157 4.955888 2.438363 6.336199 2.765399 2.435332 4.264279 1.414097 0.000000 4.787789 5.879775 4.020999 1.359661 5.409827 2.336748 2.781299 3.690594 2.436529 1.416510 0.000000 4.098132 1.264842 2.405524 4.846987 1.378032 4.809092 6.102668 3.646546 7.229079 7.254096 6.154735 0.000000 2.613337 6.840329 4.061758 3.419070 5.036318 2.164707 1.093605 2.713429 2.206127 3.448008 3.873008 6.349485 0.000000 5.038130 8.407136 5.821972 3.932203 7.060581 3.425234 2.182044 4.699594 1.094728 2.184369 3.436340 8.227397 2.560914 0.000000 3.254429 2.470606 1.027832 2.275543 2.087710 2.583799 3.992823 2.116527 4.880340 4.709363 3.559800 2.596564 4.574814 5.943480 0.000000 6.198823 8.052246 6.006877 3.415045 7.394478 3.858878 3.438160 5.357266 2.191174 1.094166 2.179874 8.261393 4.376607 2.537702 5.685852 0.000000 5.708209 5.986689 4.591027 2.088129 5.934109 3.312749 3.876076 4.530049 3.439453 2.191856 1.095291 6.473292 4.966971 4.358701 3.918488 2.527079 0.000000 2.288519 3.276615 2.031236 4.598188 1.027097 3.953808 4.934287 2.472243 6.266256 6.700808 5.947100 2.150940 4.848753 7.113308 2.940670 7.786983 6.600107 0.000000 4.637144 2.106414 3.347668 5.899443 2.065029 5.736633 6.958263 4.445062 8.158871 8.278673 7.225320 1.109529 7.078873 9.119349 3.679566 9.305541 7.575749 2.404979 0.000000 2.1673682 0.4935166 0.4019837 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3443 LenP2D= 12158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.53D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.665584221047 -584.442263388281 0.223320832766 -584.854182552666 -0.411919164385 -584.881447388939 -0.027264836273 -584.890315282348 -0.008867893410 -584.892323393727 -0.002008111378 -584.892406495140 -0.000083101414 -584.892421687220 -0.000015192080 -584.892423783452 -0.000002096232 -584.892488561546 -0.000064778094 -584.892488556495 0.000000005050 -584.892488662406 -0.000000105910 -584.892488709625 -0.000000047219 -584.892488722393 -0.000000012768 -584.892488723316 -0.000000000923 -584.892488723325 -0.000000000009 -584.892488723337 -0.000000000011 -584.892488723 17 5.826637169436e+02 -2.659343992993e+03 8.456319337971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18031294e+00 -3.11634939e-01 -7.89660518e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.012895134 -0.061877154 0.026441666 -0.012383101 0.052160160 0.039650752 -0.006024765 0.020933266 0.009939369 0.008546386 0.003317794 -0.004304702 0.010552696 -0.016288117 0.003103748 0.009195055 0.003220764 -0.000945045 0.001369395 -0.009071129 0.002756948 -0.007008303 0.051682468 -0.031248938 -0.006522722 -0.010597786 0.002574262 -0.004390130 0.011397054 -0.001319395 -0.001041130 0.007297140 -0.001036026 -0.003209975 -0.041214839 -0.043139943 0.001837475 -0.000087724 -0.000033781 -0.002347136 -0.001433377 0.000364911 -0.006299928 -0.009400038 -0.001402906 -0.003217929 0.002325896 -0.000015147 -0.000389692 -0.001187514 0.000316841 0.003993392 0.005472044 -0.000382457 0.004445280 -0.006648908 -0.001320156 0.061877154 0.017915475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.912413342555 -584.912431002729 -0.000017660174 -584.912429697151 0.000001305578 -584.912431298380 -0.000001601229 -584.912431323234 -0.000000024854 -584.912431346660 -0.000000023425 -584.912431348199 -0.000000001539 -584.912431348223 -0.000000000025 -584.912431348241 -0.000000000017 -584.912431348249 -0.000000000008 -584.912431348 10 5.823085691458e+02 -2.643694356151e+03 8.378499360641e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 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 O O O O O O O O O O O O O O O O O O O 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 -18.753142 -18.752262 -14.083643 -14.078551 -14.028006 -10.019254 -10.011098 -9.971679 -9.961727 -9.947463 -9.941586 -9.938403 -0.997630 -0.957458 -0.915919 -0.894206 -0.794023 -0.754347 -0.724523 -0.634886 -0.601397 -0.595758 -0.577882 -0.509592 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0.56590 -1.02084 0.07701 0.00884 -0.47743 -0.72862 -0.97884 2.54422 0.60725 -1.08368 0.34329 -0.31654 -0.20139 -0.08810 0.14274 -0.10534 -0.03733 -1.18223 -0.35873 0.00862 -0.12990 0.00237 0.00198 0.00143 -0.00283 0.00709 0.00163 0.02671 -0.01269 -0.09573 -0.01196 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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0.72587 0.88032 1.03583 1.18748 0.08012 0.15511 0.44368 1.15973 0.83035 0.88356 0.75998 1.10646 0.99249 0.83326 0.20263 0.01019 0.29191 1.15918 0.83119 0.84007 0.66006 0.88520 1.01894 1.19220 0.06765 0.12265 0.45629 1.17438 0.81395 0.76745 0.41461 0.92645 0.86893 0.78278 0.03222 -0.04151 0.22711 1.17438 0.81408 0.75782 0.53256 0.91106 0.96617 0.73671 -0.03741 0.18999 0.21569 1.17446 0.81408 0.78986 0.20015 0.89670 0.85216 0.76706 0.07135 0.03781 0.17143 1.17445 0.81416 0.76181 0.51358 0.94368 0.92499 0.72625 0.09051 -0.00120 0.22971 1.17442 0.81417 0.75989 0.51085 0.93883 0.92090 0.74615 0.10523 -0.04663 0.23799 1.17443 0.81417 0.77130 0.49495 0.87446 0.96035 0.74624 0.13832 0.16500 0.21470 1.17451 0.81442 0.79814 0.33751 0.91602 0.85919 0.74768 0.14289 0.06823 0.17458 0.50730 0.21024 0.51367 0.23879 0.46287 0.15311 0.51249 0.24946 0.51537 0.23254 0.47536 0.17239 0.50897 0.31181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C H H H H H H H -0.304842 -0.268013 -0.329470 -0.070560 -0.233430 0.033635 -0.261044 0.224945 -0.177935 -0.161807 -0.353921 -0.033167 0.282454 0.247543 0.384018 0.238047 0.252087 0.352243 0.179215 0.00000 -1.40722818e+00 -3.79802335e-01 5.87641527e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5768 -0.9654 0.1494 3.7078 -52.9803 -75.8584 -71.6461 -13.2032 0.0683 0.6148 13.8479 -9.0301 -4.8178 -13.2032 0.0683 0.6148 -44.0430 13.7053 8.1599 -36.8839 -52.0964 5.7525 4.9677 -0.6141 3.6384 3.6753 -2306.1604 -655.1582 -74.8286 -228.3321 36.6306 -47.5865 11.6167 41.4723 10.4272 -563.4792 -485.3803 -122.4309 12.4184 17.1884 3.9703 0 -584.9124313 5.817E-9 5.068E-5 10.295605,-6.7136725,-3.5819325,-9.8162627,0.050743,0.4570969 C01 [X(C7H7N3O2)] -1.4072282 -0.3798023 0.0587642 @ 0.000061811 -0.000122870 0.000023654 -0.000004876 -0.000007178 0.000022613 -0.000147420 0.000037867 0.000086192 -0.000037165 0.000062416 -0.000024799 0.000101052 -0.000131574 -0.000038574 0.000068738 -0.000057756 0.000049076 -0.000011322 -0.000005474 -0.000019493 -0.000039916 0.000153562 -0.000102618 0.000005858 -0.000002330 0.000036879 -0.000008961 0.000002954 -0.000014730 0.000015399 0.000002290 0.000018778 -0.000002618 0.000084777 0.000008783 -0.000000583 -0.000003665 0.000001791 -0.000000376 -0.000009764 -0.000014130 0.000036043 0.000004700 -0.000027083 -0.000003715 -0.000001138 -0.000008124 -0.000002983 -0.000001424 -0.000007408 -0.000023817 0.000003063 0.000030191 -0.000005147 -0.000008455 -0.000020999 158.0938 AuxInfo=1/0/N:9,10,7,11,12,6,8,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s1s3s6;s7;s9;s4s10;s2s5;s7;s9;s3;s10;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000266150 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:9,10,7,11,12,6,8,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s1s3s6;s7;s9;s4s10;s2s5;s7;s9;s3;s10;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21722.inp" -scrdir="/scratch/" chk=000266150-Freq.chk nprocshared=4 mem=3GB #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 000266150 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 12 12 12 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 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 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 (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| 0.000157 0.000051 0.003916 0.001186 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.539966e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.6234303572 134 316 134 43 43 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:9,10,7,11,12,6,8,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s1s3s6;s7;s9;s4s10;s2s5;s7;s9;s3;s10;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.897138 0.000000 2.318188 2.783240 0.000000 3.638439 4.693461 2.661810 0.000000 2.720259 2.326743 1.392782 4.051918 0.000000 2.460338 5.011895 2.405319 1.371053 3.704356 0.000000 2.935722 6.399240 3.709124 2.451458 4.894613 1.412467 0.000000 1.277674 4.154247 1.374187 2.442061 2.380156 1.499289 2.522372 0.000000 4.344299 7.349582 4.828170 2.837481 6.116922 2.423996 1.412436 3.804761 0.000000 5.115110 7.128157 4.955888 2.438363 6.336199 2.765399 2.435332 4.264279 1.414097 0.000000 4.787789 5.879775 4.020999 1.359661 5.409827 2.336748 2.781300 3.690594 2.436528 1.416510 0.000000 4.098132 1.264842 2.405525 4.846987 1.378032 4.809092 6.102668 3.646546 7.229079 7.254096 6.154735 0.000000 2.613337 6.840329 4.061758 3.419070 5.036317 2.164706 1.093604 2.713429 2.206127 3.448008 3.873008 6.349484 0.000000 5.038131 8.407136 5.821972 3.932203 7.060581 3.425233 2.182044 4.699595 1.094728 2.184368 3.436340 8.227397 2.560914 0.000000 3.254429 2.470606 1.027832 2.275543 2.087709 2.583799 3.992824 2.116527 4.880340 4.709364 3.559801 2.596564 4.574814 5.943480 0.000000 6.198822 8.052246 6.006876 3.415044 7.394478 3.858877 3.438160 5.357265 2.191174 1.094166 2.179873 8.261392 4.376607 2.537701 5.685852 0.000000 5.708209 5.986689 4.591027 2.088129 5.934108 3.312750 3.876077 4.530049 3.439453 2.191856 1.095291 6.473291 4.966972 4.358702 3.918488 2.527079 0.000000 2.288520 3.276615 2.031237 4.598188 1.027097 3.953809 4.934288 2.472244 6.266256 6.700808 5.947101 2.150940 4.848753 7.113308 2.940670 7.786983 6.600107 0.000000 4.637144 2.106413 3.347668 5.899442 2.065029 5.736633 6.958263 4.445061 8.158870 8.278673 7.225319 1.109529 7.078873 9.119349 3.679565 9.305540 7.575748 2.404978 0.000000 C7H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:9,10,7,11,12,6,8,4,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:19O1O1NN2NC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4;s6;s1s3s6;s7;s9;s4s10;s2s5;s7;s9;s3;s10;s11;s5;s12;/rC:;;;;;;;;;;;;;;;;;;; 2.1673682 0.4935166 0.4019837 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= 3741 NPrTT= 19579 LenC2= 3443 LenP2D= 12158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.53D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -584.661451241920 -584.286686774955 0.374764466965 -584.650523493807 -0.363836718852 -584.906759421764 -0.256235927958 -584.908218350304 -0.001458928539 -584.912125336694 -0.003906986390 -584.912328613364 -0.000203276671 -584.912427394191 -0.000098780827 -584.912441797472 -0.000014403281 -584.912432441861 0.000009355611 -584.912432284232 0.000000157629 -584.912432558662 -0.000000274430 -584.912432571934 -0.000000013273 -584.912432590693 -0.000000018759 -584.912432592919 -0.000000002226 -584.912432592976 -0.000000000057 -584.912432592984 -0.000000000008 -584.912432592982 0.000000000003 -584.912432593 18 5.823085516261e+02 -2.643694332991e+03 8.378499184143e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146475. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 4.04D+02 1.17D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 1.27D+02 2.05D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 7.20D-01 1.13D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 6.05D-04 4.08D-03. 49 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 9.92D-08 3.61D-05. 11 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 6.86D-12 4.04D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 7.64D-16 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 290 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.501 5.058 114.279 -0.002 -0.001 40.572 297.585 33.330 283.067 0.006 0.024 58.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT509.900S Sun Mar 4 09:34:31 2018 -18.75314 -18.75226 -14.08364 -14.07855 -14.02801 -10.01926 -10.01110 -9.97168 -9.96173 -9.94746 -9.94159 -9.93840 -0.99763 -0.95746 -0.91592 -0.89421 -0.79402 -0.75435 -0.72452 -0.63489 -0.60140 -0.59576 -0.57788 -0.50959 -0.49625 -0.46830 -0.46264 -0.44278 -0.42483 -0.41516 -0.38632 -0.37970 -0.37525 -0.36238 -0.35113 -0.34803 -0.29236 -0.28367 -0.25914 -0.24543 -0.22759 -0.22041 -0.20461 -0.10366 -0.07973 -0.03882 -0.00234 0.05044 0.07833 0.07838 0.08894 0.09796 0.11003 0.11336 0.13371 0.13746 0.16619 0.18604 0.19272 0.20241 0.21720 0.22859 0.24329 0.25646 0.26035 0.27532 0.28414 0.28853 0.30018 0.31045 0.32118 0.32792 0.34310 0.35356 0.36286 0.36592 0.37578 0.38348 0.40150 0.41097 0.42730 0.44453 0.46403 0.49389 0.51216 0.51623 0.53491 0.54509 0.56380 0.57807 0.58464 0.61095 0.63852 0.65082 0.66234 0.69300 0.71319 0.72831 0.75813 0.78269 0.80767 0.83143 0.85742 0.87201 0.89177 0.90104 0.93180 0.95297 0.98880 1.03803 1.05965 1.10261 1.10745 1.15241 1.21432 1.24737 1.29137 1.38576 1.40427 1.45693 1.58976 1.67887 22.27270 22.37471 22.43696 22.49849 22.58255 22.61577 22.71044 31.37570 31.46237 31.51412 41.49568 41.54071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C H H H H H H H -0.304841 -0.268016 -0.329466 -0.070537 -0.233433 0.033588 -0.261023 0.224944 -0.177939 -0.161797 -0.353928 -0.033164 0.282453 0.247546 0.384018 0.238045 0.252090 0.352243 0.179218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.304841 -0.268016 0.054552 -0.070537 0.118811 0.033588 0.021430 0.224944 0.069607 0.076248 -0.101839 0.146054 0.00000 1.40972170e+00 3.75105684e-01 1.55641567e-03 1.72501246e+02 5.05836234e+00 1.14279279e+02 -2.43490486e-03 -1.36782202e-03 4.05720625e+01 -4.3975 -0.0008 -0.0007 0.0004 5.6723 7.5013 51.6277 80.4086 102.6098 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 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 51.6168 80.4056 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