Gaussian 09 GINC-KIMIK2062 CBGUSER 000131813 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.08709999999996 0 1 AuxInfo=1/0/N:11,10,9,7,5,6,8,4,3,1,2/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.1,11.1/rA:17O1O1NNC3C3C3C3C2C2CHHHHHH/rB:;;;;s1s3s5;s4s5;s2s3s4;s5;s9;s10;s7;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18751.inp" -scrdir="/scratch/" chk=000131813.chk nprocshared=4 mem=3GB #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 000131813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 7 9 10 11 11 11 6 8 6 8 13 7 8 14 6 7 9 12 10 11 15 16 17 1.2285 1.2314 1.3895 1.3965 1.0162 1.3684 1.3859 1.0158 1.4913 1.3382 1.4209 1.0847 1.2006 1.4623 1.0941 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 7 8 6 6 7 1 1 3 4 4 5 2 2 3 10 10 10 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 8 13 13 8 14 14 7 9 9 3 5 5 5 12 12 3 4 4 15 16 17 16 17 17 126.2742 116.9095 116.8162 123.2753 117.7758 118.9489 118.4439 120.5135 121.0426 123.5133 121.5739 114.9128 122.7559 114.6156 122.6286 122.7094 122.9527 114.3379 110.8322 110.8322 110.8351 108.0735 108.0764 108.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 5 9 5 9 9 10 9 10 10 11 10 11 1 1 1 1 -1 -1 -2 -2 180.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.996 180.0049 179.9939 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 8 8 13 13 6 6 13 13 8 8 14 14 7 7 14 14 7 7 9 9 6 6 9 9 6 6 6 7 7 7 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 11 11 1 5 1 5 2 4 2 4 5 12 5 12 2 3 2 3 1 3 1 3 4 12 4 12 15 16 17 15 16 17 -179.9783 0.0151 0.0 179.9935 179.9775 -0.0194 -0.0009 -179.9978 -0.0155 179.9942 -179.9992 0.0105 -179.9783 0.0186 0.0052 -179.9979 179.9842 -0.0094 -0.0063 -179.9999 0.0101 179.9996 -179.9995 -0.01 14.6335 134.6285 -105.3677 -165.3582 -45.3631 74.6407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2859 LenP2D= 10329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.54D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.01114 0.01270 0.01548 0.01780 0.01817 0.01854 0.02005 0.02221 0.02375 0.02572 0.03918 0.04188 0.04963 0.07840 0.10967 0.11901 0.15633 0.16017 0.16037 0.16368 0.16828 0.20207 0.22323 0.22729 0.24182 0.24657 0.25456 0.30873 0.34293 0.34348 0.34418 0.35445 0.36616 0.37413 0.43539 0.43811 0.44947 0.45054 0.46183 0.50259 0.55597 0.83453 0.90793 1.03606 RFO step: Lambda=-4.11644862D-07. 1 2 3 0.00217542 0.00000619 0.00000000 0.00000344 0.00000097 0.00000097 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 2.37853 2.37879 2.70335 2.64809 1.93721 2.62349 2.66670 1.93012 2.81164 2.61861 2.69414 2.06463 2.33561 2.77359 2.08854 2.08938 2.08981 2.24326 2.02005 2.01988 2.16248 2.11198 2.00872 2.06847 2.07933 2.13539 2.09330 2.20187 1.98801 2.13665 2.03155 2.11498 2.17253 2.14316 1.96750 1.92838 1.94408 1.94372 1.88298 1.88090 1.88126 3.09372 3.13007 3.14307 3.14562 -3.14106 0.00046 0.00021 -3.14146 3.14141 -0.00017 0.00014 -3.14144 0.00024 -3.14136 -3.14155 0.00004 3.14140 -0.00020 -0.00001 3.14157 3.14112 -0.00039 -0.00016 3.14152 0.00009 -3.14150 3.14135 -0.00023 0.22634 2.31523 -1.85141 -2.91708 -0.82819 1.28835 0.00004 -0.00001 -0.00010 0.00011 0.00006 0.00008 -0.00009 0.00006 -0.00003 -0.00003 -0.00013 -0.00003 -0.00006 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00007 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00005 -0.00002 0.00000 0.00006 -0.00007 0.00002 0.00001 -0.00001 -0.00006 -0.00003 -0.00008 -0.00016 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00003 0.00017 0.00008 -0.00022 0.00010 0.00004 0.00002 -0.00020 0.00005 -0.00009 -0.00007 -0.00018 -0.00002 -0.00004 -0.00007 0.00004 0.00002 0.00002 -0.00009 0.00026 -0.00017 -0.00001 0.00001 0.00001 0.00010 -0.00025 0.00015 -0.00012 0.00011 0.00001 -0.00010 0.00003 0.00006 -0.00019 0.00010 0.00009 -0.00003 0.00019 -0.00015 0.00004 -0.00007 0.00002 -0.00070 0.00000 -0.00086 -0.00486 -0.00001 -0.00003 0.00000 -0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00006 -0.00003 0.00004 0.00005 0.00000 0.00007 0.00002 0.00000 0.00003 -0.00027 -0.00024 -0.00001 -0.00008 0.00027 0.00020 0.00212 0.00076 0.00138 0.00384 0.00248 0.00310 -0.00015 -0.00010 0.00000 0.00011 0.00006 0.00014 0.00002 0.00005 0.00004 0.00001 -0.00004 -0.00004 -0.00001 0.00005 -0.00001 0.00004 0.00003 0.00018 -0.00007 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00013 -0.00013 0.00005 0.00004 -0.00009 0.00004 -0.00012 0.00008 0.00005 0.00008 -0.00013 -0.00007 -0.00001 0.00001 0.00002 0.00007 -0.00003 -0.00007 -0.00019 -0.00005 -0.00010 -0.00002 0.00002 -0.00002 0.00002 0.00005 -0.00005 0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 0.00005 -0.00005 0.00004 0.00005 0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00493 -0.00510 -0.00499 -0.00488 -0.00506 -0.00495 0.00002 -0.00002 -0.00022 0.00021 0.00009 0.00015 -0.00018 0.00010 -0.00005 -0.00006 -0.00022 -0.00006 -0.00005 -0.00002 0.00002 0.00006 0.00005 0.00009 0.00018 -0.00027 -0.00001 0.00001 0.00000 0.00010 -0.00012 0.00002 -0.00007 0.00015 -0.00008 -0.00006 -0.00009 0.00014 -0.00014 0.00018 -0.00004 -0.00010 0.00018 -0.00014 0.00006 0.00000 0.00000 -0.00078 -0.00019 -0.00091 -0.00496 -0.00003 -0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00004 -0.00004 0.00004 -0.00005 0.00003 0.00000 0.00006 0.00001 0.00007 0.00006 0.00004 -0.00023 -0.00025 -0.00001 -0.00009 0.00028 0.00020 -0.00281 -0.00433 -0.00362 -0.00104 -0.00257 -0.00185 2.37855 2.37877 2.70314 2.64830 1.93730 2.62364 2.66652 1.93023 2.81159 2.61855 2.69392 2.06458 2.33556 2.77357 2.08856 2.08944 2.08985 2.24335 2.02023 2.01961 2.16247 2.11199 2.00872 2.06857 2.07921 2.13541 2.09323 2.20203 1.98793 2.13660 2.03147 2.11512 2.17239 2.14334 1.96746 1.92828 1.94426 1.94358 1.88305 1.88090 1.88125 3.09295 3.12988 3.14216 3.14066 -3.14109 0.00044 0.00019 -3.14147 3.14144 -0.00020 0.00016 -3.14148 0.00020 -3.14132 3.14159 0.00007 3.14140 -0.00015 0.00000 -3.14155 3.14117 -0.00035 -0.00039 3.14127 0.00007 -3.14159 -3.14155 -0.00003 0.22354 2.31090 -1.85502 -2.91813 -0.83077 1.28650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000045 0.006988 0.002176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.787912e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 4 5 5 5 7 9 10 11 11 11 6 8 6 8 13 7 8 14 6 7 9 12 10 11 15 16 17 1.2587 1.2588 1.4306 1.4013 1.0251 1.3883 1.4112 1.0214 1.4879 1.3857 1.4257 1.0926 1.236 1.4677 1.1052 1.1056 1.1059 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 6 6 8 7 7 8 6 6 7 1 1 3 4 4 5 2 2 3 10 10 10 15 15 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 8 13 13 8 14 14 7 9 9 3 5 5 5 12 12 3 4 4 15 16 17 16 17 17 128.5294 115.7401 115.7305 123.9012 121.0076 115.0912 118.5143 119.1371 122.3486 119.9375 126.1581 113.9045 122.4212 116.3995 121.1793 124.4767 122.7939 112.7294 110.4881 111.3876 111.3669 107.887 107.7676 107.788 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 5 9 5 9 10 9 10 11 10 1 1 1 -1 -1 -2 177.2572 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 179.3399 180.0848 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 8 8 13 13 6 6 13 13 8 8 14 14 7 7 14 14 7 7 9 9 6 6 9 9 6 6 6 7 7 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 11 11 11 11 11 1 5 1 5 2 4 2 4 5 12 5 12 2 3 2 3 1 3 1 3 4 12 4 12 15 16 17 15 16 -179.9693 0.0263 0.012 -179.9923 179.9897 -0.0097 0.0083 -179.9911 0.0137 -179.9867 180.0026 0.0022 179.989 -0.0116 -0.0005 -180.0011 179.9729 -0.0225 -0.009 179.9957 0.005 -179.9945 -180.0137 -0.0133 12.9685 132.6531 -106.0777 -167.1365 -47.4519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,7,5,6,8,4,3,1,2/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.1,11.1/rA:17O1O1NNC3C3C3C3C2C2CHHHHHH/rB:;;;;s1s3s5;s4s5;s2s3s4;s5;s9;s10;s7;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.615127 0.000000 2.307585 2.307628 0.000000 4.021921 2.300775 2.338017 0.000000 2.377291 4.084246 2.429093 2.375850 0.000000 1.228474 3.601065 1.389537 2.793451 1.491278 0.000000 3.553319 3.552041 2.715258 1.368386 1.338165 2.432196 0.000000 3.605380 1.231374 1.396540 1.385901 2.853000 2.485435 2.423679 0.000000 2.861491 5.504905 3.741857 3.675855 1.420949 2.528803 2.402261 4.273792 0.000000 3.671376 6.705366 4.898352 4.827695 2.621560 3.614769 3.504463 5.474333 1.200611 0.000000 4.880183 8.167500 6.329088 6.255392 4.083815 5.008565 4.909631 6.936536 2.662866 1.462255 0.000000 4.489070 4.370500 3.795768 2.070146 2.128964 3.447303 1.084687 3.355519 2.673101 3.535625 4.787178 0.000000 2.530472 2.523681 1.016164 3.254734 3.352626 2.059489 3.731416 2.064782 4.570905 5.674237 7.060986 4.811478 0.000000 5.037355 2.551473 3.269415 1.015807 3.268092 3.808934 2.049359 2.077361 4.451516 5.539164 6.914547 2.295229 4.110047 0.000000 4.862312 8.628401 6.619930 6.888822 4.588297 5.244750 5.593313 7.403571 3.218712 2.115019 1.094144 5.625588 7.235521 7.634782 0.000000 5.633748 8.609481 6.910125 6.587933 4.588376 5.647714 5.231596 7.391634 3.218777 2.115058 1.094195 4.940739 7.694555 7.149678 1.771229 0.000000 5.442310 8.614607 6.835335 6.668155 4.588400 5.545023 5.328830 7.394867 3.218811 2.115045 1.094132 5.129100 7.577052 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101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13247 0.85920 0.97442 0.84080 1.25302 1.12779 1.01637 0.38808 0.24764 0.35957 1.13247 0.85924 0.97246 0.83774 1.03941 1.30575 1.05809 0.20582 0.43815 0.37982 1.15915 0.83108 0.83408 0.70286 0.99315 0.99255 1.15799 0.07358 0.17441 0.46668 1.15907 0.83120 0.83156 0.68365 0.99629 0.99777 1.16531 0.05331 0.16421 0.45177 1.17419 0.81405 0.75079 0.39356 0.90992 0.91121 0.85692 -0.00312 -0.14411 0.23595 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AuxInfo=1/0/N:11,10,9,7,5,6,8,4,3,1,2/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.1,11.1/rA:17O1O1NNC3C3C3C3C2C2CHHHHHH/rB:;;;;s1s3s5;s4s5;s2s3s4;s5;s9;s10;s7;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.683436 0.000000 2.329783 2.354850 0.000000 4.098981 2.345243 2.341611 0.000000 2.451079 4.176942 2.446456 2.431123 0.000000 1.258662 3.698893 1.430553 2.843526 1.487855 0.000000 3.654274 3.620421 2.730532 1.388291 1.385709 2.470295 0.000000 3.657456 1.258800 1.401311 1.411156 2.918315 2.551002 2.470655 0.000000 2.933600 5.602593 3.761028 3.743733 1.425675 2.512346 2.463102 4.343990 0.000000 3.722167 6.837614 4.935666 4.945742 2.660867 3.604790 3.617140 5.578861 1.235951 0.000000 4.895898 8.304013 6.357192 6.392564 4.127930 4.985025 5.041813 7.045214 2.703626 1.467722 0.000000 4.592042 4.458951 3.820621 2.114201 2.163674 3.480125 1.092558 3.421078 2.727545 3.656437 4.944593 0.000000 2.509480 2.561478 1.025127 3.266586 3.370270 2.090727 3.755659 2.064427 4.585102 5.695371 7.062796 4.845557 0.000000 5.119365 2.529580 3.257126 1.021377 3.353253 3.864704 2.105112 2.063247 4.565807 5.717643 7.126509 2.402453 4.096633 0.000000 4.825721 8.715913 6.605449 6.992287 4.610745 5.183381 5.703943 7.467830 3.255099 2.123965 1.105208 5.767095 7.185845 7.807818 0.000000 5.670533 8.795254 6.972841 6.773870 4.662901 5.653261 5.403842 7.546157 3.276793 2.135474 1.105650 5.145075 7.729866 7.422360 1.787339 0.000000 5.481619 8.775185 6.886441 6.825701 4.650644 5.544910 5.476425 7.526602 3.273047 2.135393 1.105877 5.299568 7.603102 7.514967 1.786166 1.786755 0.000000 2.8849056 0.5763648 0.4818631 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2852 LenP2D= 10256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.68D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -529.306002580237 -529.343453094255 -0.037450514017 -529.481110999749 -0.137657905495 -528.808342546877 0.672768452872 -529.557896443933 -0.749553897056 -529.595898597199 -0.038002153266 -529.606475583114 -0.010576985915 -529.606727266713 -0.000251683599 -529.606762576178 -0.000035309466 -529.606768227120 -0.000005650942 -529.606744315515 0.000023911605 -529.606743129848 0.000001185667 -529.606744591641 -0.000001461792 -529.606744582624 0.000000009017 -529.606744604290 -0.000000021666 -529.606744608006 -0.000000003715 -529.606744608033 -0.000000000027 -529.606744608055 -0.000000000022 -529.606744608064 -0.000000000009 -529.606744608 19 5.279054831767e+02 -2.333630388387e+03 7.280007270423e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29182813. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.93511677e-01 -1.64928920e+00 4.38324649e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.013522559 0.047071881 0.000009042 -0.042422872 -0.001285423 0.000002230 -0.004680396 -0.004276010 -0.000001726 -0.001585061 -0.009549183 0.000009231 0.017189640 0.026150439 0.000001888 0.017500468 -0.033215590 0.000000803 -0.005771789 -0.035549284 -0.000027818 0.010150611 0.005053427 -0.000000975 -0.064717975 0.004975986 0.000027808 0.065933506 -0.000995875 0.000135442 -0.004764784 0.000086246 0.000121286 0.005078584 -0.003918259 0.000000384 -0.005651412 0.004856732 -0.000000089 -0.009398782 0.000862637 0.000000600 0.002635262 0.006131766 0.001478471 0.003412127 -0.004660846 0.004623527 0.003570312 -0.001738644 -0.006380103 0.065933506 0.018298298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -529.617975587015 -529.618002369923 -0.000026782907 -529.617998949911 0.000003420012 -529.618002544156 -0.000003594245 -529.618002680692 -0.000000136536 -529.618002694717 -0.000000014025 -529.618002694941 -0.000000000224 -529.618002695024 -0.000000000083 -529.618002695027 -0.000000000003 -529.618002695 9 5.271509461286e+02 -2.315925138074e+03 7.196143078699e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29181601. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 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 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 -18.762875 -18.755158 -14.082850 -14.063387 -10.061593 -10.029935 -9.990075 -9.957244 -9.924183 -9.922749 -9.914440 -1.000056 -0.966712 -0.911521 -0.860942 -0.761140 -0.711577 -0.657583 -0.634679 -0.620358 -0.568683 -0.523639 -0.485889 -0.458723 -0.439925 -0.427557 -0.412670 -0.390599 -0.389615 -0.381742 -0.369677 -0.367307 -0.342445 -0.274524 -0.254616 -0.251858 -0.240286 -0.223271 -0.205581 -0.092940 -0.054576 0.001712 0.010180 0.022969 0.069986 0.077688 0.093492 0.095492 0.122024 0.132691 0.138478 0.154494 0.178887 0.185634 0.189140 0.197693 0.215645 0.219661 0.232199 0.241768 0.244477 0.246266 0.259354 0.294886 0.297703 0.306089 0.313173 0.313203 0.341326 0.357151 0.364120 0.405028 0.440739 0.453403 0.454663 0.476749 0.489125 0.510635 0.518077 0.537889 0.551988 0.573146 0.594176 0.613683 0.632183 0.696458 0.740827 0.760159 0.774585 0.795984 0.802183 0.807602 0.833668 0.864549 0.869047 0.888053 0.913901 0.947753 0.990091 1.023326 1.034366 1.042219 1.066153 1.134260 1.160388 1.196587 1.244831 1.318763 1.386595 1.626557 1.687390 22.255517 22.353619 22.499817 22.532300 22.602289 22.674022 22.824686 31.405108 31.447033 41.517668 41.545657 29.117712 29.117216 22.044463 22.043798 15.959344 15.957021 15.955487 15.954561 15.956985 15.952831 15.952839 2.268776 2.563387 2.237253 2.197496 1.763730 1.612137 1.709763 1.609600 1.892229 1.581162 1.548988 1.516496 1.646314 1.269283 1.724231 1.535604 0.963479 0.986457 2.328269 1.522308 2.350984 1.417474 1.523391 2.165670 2.379287 1.281045 2.408088 1.560316 1.771584 2.175442 1.568321 2.058754 1.225127 1.407199 1.092298 1.860270 1.744607 1.431977 2.361426 1.668833 1.656936 1.164157 1.120493 1.315438 1.840248 1.247303 1.330977 1.518670 1.182131 1.448264 2.072629 1.779650 1.189663 1.259589 1.927873 1.598163 1.761891 2.769360 1.311865 2.315798 2.269582 2.441797 1.547316 2.172696 2.869622 2.009133 1.805562 3.113685 2.021577 3.272717 1.824759 1.800654 2.147229 2.014496 2.832914 2.591439 2.600709 2.688085 2.609247 2.704171 2.808609 2.618681 2.621466 3.126077 2.661638 3.615472 2.919504 2.987560 2.827653 2.518891 2.685192 3.153587 2.866853 2.766336 3.189769 2.976434 3.348072 3.808087 5.123151 5.182512 57.396638 57.395921 57.391592 57.396784 57.385080 57.385357 57.442326 80.074201 80.076013 105.846231 105.843484 5.271509461286D+02 PT525.900S 2017-07-16T00:57:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C H H H H H H -0.199369 -0.228943 -0.385529 -0.334140 0.100635 0.103314 -0.274262 0.150085 0.040896 0.022191 -0.753704 0.273167 0.366605 0.354195 0.263084 0.249815 0.251961 0.00000 -10.02994 -9.99007 -9.95724 -9.92418 -9.92275 -9.91444 -1.00006 -0.96671 -0.91152 -0.86094 -0.76114 -0.71158 -0.65758 -0.63468 -0.62036 -0.56868 -0.52364 -0.48589 -0.45872 -0.43993 -0.42756 -0.41267 -0.39060 -0.38962 -0.38174 -0.36968 -0.36731 -0.34245 -0.27452 -0.25462 -0.25186 -0.24029 -0.22327 -0.20558 -0.09294 -0.05458 0.00171 0.01018 0.02297 0.06999 0.07769 0.09349 0.09549 0.12202 0.13269 0.13848 0.15449 0.17889 0.18563 0.18914 0.19769 0.21564 0.21966 0.23220 0.24177 0.24448 0.24627 0.25935 0.29489 0.29770 0.30609 0.31317 0.31320 0.34133 0.35715 0.36412 0.40503 0.44074 0.45340 0.45466 0.47675 0.48912 0.51063 0.51808 0.53789 0.55199 0.57315 0.59418 0.61368 0.63218 0.69646 0.74083 0.76016 0.77459 0.79598 0.80218 0.80760 0.83367 0.86455 0.86905 0.88805 0.91390 0.94775 0.99009 1.02333 1.03437 1.04222 1.06615 1.13426 1.16039 1.19659 1.24483 1.31876 1.38659 1.62656 1.68739 22.25552 22.35362 22.49982 22.53230 22.60229 22.67402 22.82469 31.40511 31.44703 41.51767 41.54566 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 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 -18.76287 -18.75516 -14.08285 -14.06339 -10.06159 -10.02994 -9.99007 -9.95724 -9.92418 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13254 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5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C H H H H H H -0.215498 -0.244691 -0.399783 -0.346887 0.122290 0.115155 -0.253745 0.163616 0.015469 0.033917 -0.744633 0.274009 0.365599 0.352739 0.262188 0.249239 0.251016 0.00000 9.10263632e-01 -1.68572549e+00 -6.49377588e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3137 -4.2847 -0.0165 4.8695 -63.2411 -58.8027 -63.9381 -1.7058 -0.0259 0.0077 -1.2471 3.1913 -1.9442 -1.7058 -0.0259 0.0077 137.1491 -28.7634 -0.7650 -30.8101 1.9351 -0.0051 -4.5771 3.5833 0.3563 -0.0746 -2283.6289 -449.2511 -69.2142 -18.9907 -0.5182 13.7815 -0.9968 -3.2567 -0.5146 -406.2082 -390.1493 -93.4247 -0.1690 2.7346 -2.1008 0 -529.6180027 9.88E-9 7.196E-5 -0.9272132,2.3726527,-1.4454395,-1.2682256,-0.0192731,0.0057618 C01 [X(C7H6N2O2)] 0.9102636 -1.6857255 -0.0064938 @ -0.000024152 0.000055723 -0.000000293 0.000013315 0.000040384 0.000001589 0.000254071 0.000061842 -0.000002606 -0.000074863 0.000141924 -0.000009773 0.000015919 0.000000371 0.000079053 -0.000008408 -0.000073149 0.000012079 0.000160893 -0.000005236 -0.000003429 -0.000065502 -0.000205250 -0.000000486 -0.000070036 -0.000016394 -0.000023659 -0.000050769 0.000008419 -0.000188693 -0.000025044 0.000006861 0.000143047 -0.000029278 0.000014851 0.000002879 -0.000067450 0.000031305 0.000000609 -0.000040187 -0.000050681 -0.000003154 -0.000001631 0.000017512 -0.000006304 0.000037919 -0.000007847 0.000023098 -0.000024798 -0.000020633 -0.000023955 144.08709999999996 AuxInfo=1/0/N:11,10,9,7,5,6,8,4,3,1,2/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.1,11.1/rA:17O1O1NNC3C3C3C3C2C2CHHHHHH/rB:;;;;s1s3s5;s4s5;s2s3s4;s5;s9;s10;s7;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000131813 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:11,10,9,7,5,6,8,4,3,1,2/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.1,11.1/rA:17O1O1NNC3C3C3C3C2C2CHHHHHH/rB:;;;;s1s3s5;s4s5;s2s3s4;s5;s9;s10;s7;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19223.inp" -scrdir="/scratch/" chk=000131813-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 000131813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000252 0.000072 0.153494 0.041596 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.673978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.5418854370 122 288 122 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,7,5,6,8,4,3,1,2/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.1,11.1/rA:17O1O1NNC3C3C3C3C2C2CHHHHHH/rB:;;;;s1s3s5;s4s5;s2s3s4;s5;s9;s10;s7;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.683436 0.000000 2.329783 2.354850 0.000000 4.098981 2.345243 2.341611 0.000000 2.451079 4.176942 2.446456 2.431122 0.000000 1.258662 3.698894 1.430554 2.843526 1.487855 0.000000 3.654274 3.620421 2.730533 1.388291 1.385709 2.470295 0.000000 3.657456 1.258800 1.401311 1.411157 2.918315 2.551002 2.470655 0.000000 2.933600 5.602593 3.761028 3.743733 1.425675 2.512347 2.463102 4.343990 0.000000 3.722167 6.837614 4.935667 4.945741 2.660867 3.604790 3.617140 5.578861 1.235951 0.000000 4.895898 8.304013 6.357192 6.392564 4.127930 4.985024 5.041813 7.045214 2.703626 1.467722 0.000000 4.592042 4.458951 3.820621 2.114200 2.163674 3.480125 1.092557 3.421078 2.727544 3.656436 4.944593 0.000000 2.509479 2.561478 1.025126 3.266586 3.370269 2.090727 3.755659 2.064427 4.585102 5.695370 7.062796 4.845556 0.000000 5.119365 2.529581 3.257127 1.021378 3.353253 3.864705 2.105113 2.063248 4.565807 5.717643 7.126509 2.402452 4.096634 0.000000 4.825721 8.715913 6.605449 6.992286 4.610745 5.183380 5.703943 7.467830 3.255099 2.123965 1.105208 5.767095 7.185845 7.807818 0.000000 5.670533 8.795254 6.972842 6.773870 4.662901 5.653261 5.403842 7.546157 3.276793 2.135474 1.105650 5.145075 7.729866 7.422360 1.787339 0.000000 5.481619 8.775185 6.886441 6.825700 4.650644 5.544909 5.476424 7.526602 3.273046 2.135393 1.105877 5.299568 7.603102 7.514966 1.786166 1.786755 0.000000 C7H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,7,5,6,8,4,3,1,2/CRV:2.2,3.2,4.3,5.3,6.3,7.3,10.1,11.1/rA:17O1O1NNC3C3C3C3C2C2CHHHHHH/rB:;;;;s1s3s5;s4s5;s2s3s4;s5;s9;s10;s7;s3;s4;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 2.8849056 0.5763649 0.4818631 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= 3081 NPrTT= 16180 LenC2= 2852 LenP2D= 10256. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 1.68D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 119 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -529.321102848175 -529.338684360804 -0.017581512629 -529.492519493865 -0.153835133061 -528.669116748222 0.823402745643 -529.554091006402 -0.884974258180 -529.598965646432 -0.044874640030 -529.617148806049 -0.018183159616 -529.617899878288 -0.000751072240 -529.617999153560 -0.000099275271 -529.618009115365 -0.000009961805 -529.618010119674 -0.000001004310 -529.618002847884 0.000007271790 -529.618002611704 0.000000236179 -529.618002970501 -0.000000358796 -529.618003006307 -0.000000035807 -529.618003019656 -0.000000013348 -529.618003020936 -0.000000001281 -529.618003020976 -0.000000000040 -529.618003020993 -0.000000000017 -529.618003020982 0.000000000011 -529.618003021 20 5.271509426214e+02 -2.315925144452e+03 7.196143133726e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29181801. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29170879. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.99D-15 1.85D-09 XBig12= 5.36D+02 1.60D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.99D-15 1.85D-09 XBig12= 1.94D+02 2.59D+00. 51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 8.66D-01 1.66D-01. 51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 7.93D-04 5.24D-03. 42 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 1.71D-07 5.38D-05. 11 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 1.73D-11 5.81D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 3.80D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 259 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.734 -10.387 88.495 -0.201 0.019 43.021 379.643 -64.484 192.434 -0.560 0.125 61.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT380.900S 2017-07-16T00:59:25.000+02:00 -18.76288 -18.75516 -14.08285 -14.06339 -10.06159 -10.02994 -9.99008 -9.95724 -9.92418 -9.92275 -9.91444 -1.00006 -0.96671 -0.91152 -0.86094 -0.76114 -0.71158 -0.65758 -0.63468 -0.62036 -0.56868 -0.52364 -0.48589 -0.45872 -0.43993 -0.42756 -0.41267 -0.39060 -0.38962 -0.38174 -0.36968 -0.36731 -0.34245 -0.27452 -0.25462 -0.25186 -0.24029 -0.22327 -0.20558 -0.09294 -0.05458 0.00171 0.01018 0.02297 0.06999 0.07769 0.09349 0.09549 0.12202 0.13269 0.13848 0.15449 0.17889 0.18563 0.18914 0.19769 0.21564 0.21966 0.23220 0.24177 0.24448 0.24627 0.25935 0.29489 0.29770 0.30609 0.31317 0.31320 0.34133 0.35715 0.36412 0.40503 0.44074 0.45340 0.45466 0.47675 0.48912 0.51063 0.51808 0.53789 0.55199 0.57315 0.59418 0.61368 0.63218 0.69646 0.74083 0.76016 0.77458 0.79598 0.80218 0.80760 0.83367 0.86455 0.86905 0.88805 0.91390 0.94775 0.99009 1.02333 1.03437 1.04222 1.06615 1.13426 1.16039 1.19659 1.24483 1.31876 1.38659 1.62656 1.68739 22.25552 22.35362 22.49982 22.53230 22.60229 22.67402 22.82469 31.40511 31.44703 41.51767 41.54566 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C H H H H H H -0.215497 -0.244692 -0.399789 -0.346890 0.122290 0.115156 -0.253742 0.163622 0.015465 0.033920 -0.744633 0.274008 0.365599 0.352739 0.262189 0.249239 0.251016 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.215497 -0.244692 -0.034189 0.005849 0.122290 0.115156 0.020266 0.163622 0.015465 0.033920 0.017810 0.00000 -9.04773073e-01 -1.68868587e+00 1.36602255e-03 1.78734466e+02 -1.03872320e+01 8.84946963e+01 -2.00737347e-01 1.91878617e-02 4.30213976e+01 -7.9355 -4.9641 -4.1045 -0.0002 0.0007 0.0009 17.9656 64.6604 66.6228 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 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 17.8423 64.6588 66.6213 154.0458 168.7965 273.8960 301.3599 333.3579 376.9384 397.3618 423.8221 474.0268 516.2022 610.6867 635.1960 639.3605 699.3445 743.0711 743.2381 785.7481 899.1083 939.8880 960.9162 1028.1035 1030.0413 1130.9488 1174.9307 1290.6818 1324.9075 1363.8942 1378.0073 1400.6270 1442.4145 1457.7325 1458.4152 1615.5494 1641.1354 1683.1362 2278.7414 2975.8564 3061.7326 3069.9295 3182.9616 3526.4665 3566.4120 1.0246 5.7042 4.5442 5.6141 7.2104 4.3026 4.9729 8.3855 9.5517 3.2966 9.1542 7.6316 7.9112 6.4279 1.2661 5.8985 2.1688 3.3289 8.5079 2.5512 1.4093 3.2240 6.3657 1.3845 1.3999 4.3316 2.3709 5.3967 1.6543 2.2519 2.4931 1.2748 2.2354 1.0413 1.0411 5.9769 7.5228 5.5384 11.7907 1.0351 1.0983 1.0983 1.0948 1.0770 1.0787 0.0002 0.0141 0.0119 0.0785 0.1210 0.1902 0.2661 0.5490 0.7996 0.3067 0.9688 1.0103 1.2420 1.4124 0.3010 1.4206 0.6250 1.0829 2.7690 0.9280 0.6712 1.6780 3.4631 0.8622 0.8751 3.2642 1.9283 5.2968 1.7109 2.4681 2.7893 1.4735 2.7402 1.3037 1.3047 9.1911 11.9376 9.2443 36.0728 5.4007 6.0660 6.0988 6.5351 7.8913 8.0835 0.1132 0.0407 2.4998 1.0262 11.3269 4.1754 2.0085 13.8151 15.0092 7.1823 1.4869 2.8977 6.4857 1.4296 83.2024 22.4674 0.5310 52.1091 3.7986 134.6579 20.7329 16.5621 4.8932 6.2496 4.6254 8.0432 75.5322 130.5794 1.8207 26.5602 79.5413 2.2811 29.7771 14.4375 14.1551 14.0908 302.1975 818.7462 29.1172 32.4936 12.4289 9.6678 5.0396 59.2626 102.9730 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 -0.14 -0.56 -0.01 -0.43 0.39 0.02 0.54 0.16 -0.02 -0.02 -0.17 0.00 0.02 0.32 -0.01 0.00 0.06 0.01 0.00 -0.13 0.00 -0.02 -0.18 -0.01 -0.01 -0.11 0.01 -0.01 -0.23 0.00 0.01 0.10 0.00 -0.02 -0.12 0.00 0.01 0.05 0.01 0.05 0.30 0.02 -0.02 -0.32 -0.02 0.00 0.17 0.02 0.01 -0.14 -0.01 0.06 0.37 -0.15 0.06 0.37 0.17 0.05 0.37 0.15 0.15 -0.02 -0.01 -0.14 0.04 0.07 0.00 0.00 -0.09 0.00 -0.01 -0.02 0.15 -0.02 0.07 0.10 -0.01 -0.09 0.10 -0.02 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