Gaussian 09 GINC-KIMIK2122 CBGUSER 000006191 EM64L-G09RevD.01 14-Apr-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 180.07459999999992 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,7,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21043.inp" -scrdir="/scratch/" chk=000006191.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 000006191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 8 9 10 11 11 12 12 13 10 17 6 6 7 7 8 9 9 10 11 12 13 14 13 15 16 1.3637 0.9725 1.2519 1.2518 1.2528 1.253 1.426 1.424 1.3948 1.3948 1.3949 1.395 1.3948 1.0874 1.3948 1.0868 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 3 4 4 5 6 6 9 7 7 8 1 1 8 9 9 13 10 10 13 11 11 12 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 3 8 8 5 9 9 9 10 10 8 11 11 8 12 12 13 14 14 13 15 15 12 16 16 109.1445 122.5164 118.7352 118.7484 122.3478 118.8285 118.8238 120.5654 119.428 120.0067 121.4529 118.551 119.9961 121.2373 118.7709 119.9918 120.0018 120.8738 119.1244 120.0015 120.8326 119.1659 120.0021 119.9967 120.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 2 2 3 3 4 4 5 5 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 9 9 14 14 10 10 15 15 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 8 12 9 10 9 10 8 11 8 11 7 11 7 11 1 12 1 12 13 14 13 14 13 15 13 15 12 16 12 16 11 16 11 16 179.9941 0.0085 -89.9772 90.018 90.0045 -90.0003 -89.9671 90.0236 90.0042 -90.0051 -0.0047 -179.9953 -180.0 0.0095 0.0097 179.9952 -179.995 -0.0095 179.9997 0.0031 -0.0095 179.9939 179.9953 -0.0156 0.0095 179.9985 0.0095 -179.9953 -179.9939 0.0014 -0.0095 179.9953 -179.9987 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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= 3741 NPrTT= 19986 LenC2= 3512 LenP2D= 12624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.80D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01347 0.01373 0.01902 0.01928 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02172 0.08747 0.09155 0.15600 0.15907 0.16004 0.16470 0.18791 0.22356 0.24045 0.24615 0.24936 0.24994 0.25000 0.25000 0.25327 0.26707 0.31092 0.35135 0.35228 0.35281 0.41427 0.42399 0.42725 0.45616 0.46377 0.46444 0.46583 0.52675 0.53171 0.69775 0.82173 0.82399 0.82564 RFO step: Lambda=-4.21852244D-07. 1 2 0.00036801 0.00000013 0.00000341 0.00000341 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 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 2.62699 1.86821 2.42798 2.42796 2.43076 2.43077 2.81406 2.81850 2.65366 2.67337 2.65898 2.67381 2.66763 2.06557 2.66651 2.07132 2.06700 1.95902 2.19832 2.04238 2.04239 2.19526 2.04378 2.04375 2.12141 2.07072 2.09105 2.09463 2.06745 2.12111 2.02801 2.17211 2.08307 2.06666 2.09806 2.11846 2.09403 2.09119 2.09797 2.11045 2.08550 2.08723 -3.14157 0.00001 -1.57690 1.56470 1.57829 -1.56330 -1.58384 1.55776 1.58629 -1.55530 0.00006 -3.14153 -3.14154 0.00006 -0.00007 3.14153 3.14152 -0.00006 3.14159 0.00001 -0.00001 -3.14158 -3.14157 0.00002 0.00001 -3.14159 -0.00004 3.14158 3.14154 -0.00003 0.00004 -3.14158 -3.14155 0.00002 0.00001 0.00001 -0.00014 -0.00014 -0.00020 -0.00021 0.00011 0.00023 -0.00003 0.00005 0.00004 0.00002 0.00003 0.00002 0.00009 0.00003 0.00000 0.00003 0.00008 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00004 -0.00006 0.00001 0.00003 -0.00005 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00007 -0.00018 -0.00018 -0.00021 -0.00021 -0.00014 -0.00003 0.00000 0.00000 0.00010 0.00006 -0.00007 -0.00001 0.00008 -0.00001 -0.00001 0.00003 0.00019 -0.00007 -0.00007 0.00025 -0.00011 -0.00011 0.00008 -0.00010 0.00001 0.00010 -0.00011 0.00001 0.00025 -0.00017 -0.00007 0.00005 0.00010 -0.00014 0.00011 0.00013 -0.00024 -0.00011 0.00009 0.00002 0.00000 0.00000 0.00021 0.00021 -0.00014 -0.00014 0.00021 0.00021 -0.00008 -0.00008 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 0.00005 0.00009 -0.00012 -0.00013 -0.00018 -0.00019 0.00071 0.00113 -0.00029 0.00021 0.00002 -0.00011 0.00006 0.00004 0.00019 0.00007 0.00002 0.00013 0.00022 -0.00011 -0.00011 0.00017 -0.00009 -0.00009 0.00024 -0.00026 0.00002 0.00001 -0.00020 0.00019 -0.00021 0.00027 -0.00005 -0.00020 -0.00004 0.00025 -0.00005 0.00012 -0.00007 0.00010 0.00013 -0.00023 -0.00001 -0.00001 0.00046 0.00046 0.00024 0.00025 0.00046 0.00046 0.00089 0.00090 0.00003 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00030 -0.00031 -0.00039 -0.00040 0.00057 0.00110 -0.00029 0.00021 0.00012 -0.00005 -0.00001 0.00002 0.00027 0.00006 0.00001 0.00017 0.00040 -0.00020 -0.00020 0.00042 -0.00021 -0.00021 0.00033 -0.00036 0.00003 0.00012 -0.00031 0.00019 0.00004 0.00009 -0.00013 -0.00016 0.00006 0.00010 0.00007 0.00025 -0.00032 0.00000 0.00022 -0.00021 -0.00001 -0.00002 0.00066 0.00067 0.00010 0.00011 0.00066 0.00067 0.00081 0.00081 0.00004 0.00003 0.00003 0.00003 -0.00004 -0.00004 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 2.62700 1.86822 2.42768 2.42765 2.43038 2.43037 2.81463 2.81960 2.65336 2.67358 2.65910 2.67376 2.66763 2.06559 2.66678 2.07138 2.06701 1.95919 2.19872 2.04219 2.04220 2.19567 2.04357 2.04354 2.12174 2.07037 2.09108 2.09475 2.06714 2.12130 2.02804 2.17220 2.08294 2.06650 2.09812 2.11856 2.09409 2.09144 2.09765 2.11045 2.08571 2.08702 -3.14158 -0.00001 -1.57624 1.56537 1.57839 -1.56319 -1.58317 1.55842 1.58711 -1.55448 0.00009 -3.14150 -3.14151 0.00008 -0.00012 3.14149 3.14149 -0.00009 3.14159 0.00002 -0.00001 -3.14158 -3.14156 0.00003 0.00002 -3.14158 -0.00007 3.14157 3.14150 -0.00005 0.00006 -3.14157 -3.14153 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000056 0.002097 0.000368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.158624e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 5 6 7 8 8 9 10 11 11 12 12 13 10 17 6 6 7 7 8 9 9 10 11 12 13 14 13 15 16 1.3901 0.9886 1.2848 1.2848 1.2863 1.2863 1.4891 1.4915 1.4043 1.4147 1.4071 1.4149 1.4117 1.0931 1.4111 1.0961 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 10 2 2 3 4 4 5 6 6 9 7 7 8 1 1 8 9 9 13 10 10 13 11 11 12 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 3 8 8 5 9 9 9 10 10 8 11 11 8 12 12 13 14 14 13 15 15 12 16 16 112.2438 125.9545 117.0198 117.0205 125.7789 117.0998 117.0985 121.5481 118.6437 119.8082 120.0134 118.456 121.5306 116.1963 124.4525 119.3512 118.411 120.2102 121.3788 119.9788 119.8165 120.2047 120.9201 119.4903 119.5896 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 17 17 2 2 3 3 4 4 5 5 6 6 10 10 6 6 9 9 7 7 8 8 1 1 8 8 9 9 14 14 10 10 15 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 10 10 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 8 12 9 10 9 10 8 11 8 11 7 11 7 11 1 12 1 12 13 14 13 14 13 15 13 15 12 16 12 16 11 16 11 -179.9987 0.0004 -90.3496 89.6506 90.4295 -89.5703 -90.7471 89.2529 90.888 -89.112 0.0033 -179.9967 -179.9969 0.0032 -0.0042 179.9966 179.996 -0.0032 179.9996 0.0005 -0.0004 -179.9995 -179.9986 0.0012 0.0005 -179.9997 -0.0024 179.9992 179.9967 -0.0016 0.0023 -179.9993 -179.9975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.07459999999992 AuxInfo=1/0/N:13,11,12,9,10,8,7,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.341746 0.000000 3.341440 2.195200 0.000000 5.511995 4.117521 3.483978 0.000000 5.512355 3.484017 4.118343 2.195300 0.000000 2.803697 1.251866 1.251797 3.399290 3.399787 0.000000 4.862251 3.395355 3.395737 1.252824 1.252978 2.863055 0.000000 2.403737 2.305916 2.306015 3.195911 3.196225 1.426032 2.458863 0.000000 3.670535 3.184112 3.184429 2.305998 2.306071 2.449926 1.423953 1.394843 0.000000 1.363665 3.169099 3.169088 4.445363 4.445578 2.435927 3.729433 1.394840 2.416017 0.000000 4.153236 4.437036 4.437281 3.157327 3.157239 3.724465 2.423247 2.415962 1.394924 2.789784 0.000000 2.374177 4.426296 4.426306 4.940805 4.940908 3.715288 4.213368 2.415953 2.789718 1.394978 2.415886 0.000000 3.651230 4.940982 4.941150 4.417604 4.417530 4.215664 3.705941 2.789679 2.415953 2.416074 1.394754 1.394843 0.000000 5.240432 5.268749 5.269029 3.235014 3.234795 4.611058 2.652559 3.407236 2.164491 3.877103 1.087411 3.395363 2.145727 0.000000 2.621470 5.251762 5.251742 6.005024 6.005093 4.596987 5.299918 3.406376 3.876416 2.163582 3.395050 1.086781 2.145736 4.282342 0.000000 4.525694 6.004776 6.004953 5.229312 5.229151 5.301753 4.575629 3.875772 3.400168 3.400315 2.153977 2.154105 1.086093 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-0.02088 -0.01939 0.05114 -0.01675 -0.07470 -0.01718 -0.02828 -0.01290 0.00510 -0.01053 -0.00003 0.00381 0.00001 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13223 0.85948 0.94830 0.88301 1.00739 1.16405 1.31151 0.19650 0.38044 0.50669 1.13273 0.85877 0.99459 0.91618 1.05077 1.23352 1.01594 0.34609 0.36816 0.22138 1.13273 0.85877 0.99459 0.91616 1.05082 1.23338 1.01608 0.34608 0.36804 0.22142 1.13273 0.85877 0.99469 0.91538 1.26560 1.01769 1.01648 0.37320 0.34299 0.22190 1.13274 0.85877 0.99470 0.91543 1.26552 1.01772 1.01642 0.37324 0.34306 0.22195 1.15950 0.83059 0.88995 0.62164 0.99888 1.01460 0.96190 0.28643 0.19143 0.05582 1.15950 0.83058 0.89068 0.62433 1.02154 0.99289 0.96111 0.17394 0.31109 0.06574 1.17413 0.81393 0.76129 0.28198 0.92307 0.82112 0.91575 -0.01001 -0.03306 0.20788 1.17423 0.81391 0.77048 0.26453 0.80391 0.95838 0.86882 -0.09437 -0.11631 0.19267 1.17434 0.81395 0.77864 0.26419 0.89167 0.86413 0.82294 -0.07053 -0.02213 0.18839 1.17430 0.81410 0.75178 0.54514 0.93723 0.92191 0.79044 0.08160 0.09807 0.23280 1.17428 0.81412 0.74820 0.54767 0.94242 0.90977 0.80689 0.16839 0.05827 0.25752 1.17439 0.81413 0.75959 0.51311 0.92116 0.95274 0.74718 -0.01347 0.09940 0.21805 0.51224 0.21585 0.51517 0.24150 0.51630 0.22974 0.48796 0.13524 -6.9010 5.1809 0.0008 8.6293 -63.8313 -73.0420 -81.5478 -1.8772 0.0028 0.0015 8.9757 -0.2349 -8.7408 -1.8772 0.0028 0.0015 -87.1611 44.4398 0.0012 -1.3158 -2.1112 0.0027 -3.1921 -1.1233 0.0026 0.0028 -1051.9387 -949.1097 -233.6268 -2.6777 0.0146 -3.0987 0.0131 0.0029 0.0037 -349.5460 -273.8397 -227.8906 0.0072 0.0115 4.3124 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07459999999992 AuxInfo=1/0/N:13,11,12,9,10,8,7,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.276602 0.000000 3.275501 2.289113 0.000000 5.529822 4.221654 3.548306 0.000000 5.530990 3.549348 4.224915 2.289955 0.000000 2.742843 1.284832 1.284820 3.471593 3.473678 0.000000 4.888480 3.469111 3.470313 1.286305 1.286306 2.929524 0.000000 2.381208 2.367856 2.367854 3.248650 3.249686 1.489138 2.508333 0.000000 3.676085 3.262103 3.262689 2.372137 2.372120 2.525407 1.491486 1.404254 0.000000 1.390141 3.225231 3.224614 4.517518 4.518218 2.497714 3.806319 1.414687 2.438918 0.000000 4.231124 4.530031 4.530420 3.218009 3.216909 3.822928 2.490844 2.453239 1.407073 2.843467 0.000000 2.481929 4.497962 4.497479 5.016112 5.016046 3.796914 4.297765 2.442462 2.806318 1.414920 2.455790 0.000000 3.749332 5.018360 5.018289 4.483725 4.482924 4.302452 3.781283 2.813442 2.421310 2.447107 1.411650 1.411057 0.000000 5.323581 5.350441 5.351057 3.272393 3.270506 4.697366 2.692820 3.439469 2.173105 3.936452 1.093053 3.452124 2.189610 0.000000 2.753295 5.317304 5.316606 6.088378 6.088295 4.674345 5.393845 3.436638 3.902410 2.178463 3.447159 1.096095 2.179155 4.357889 0.000000 4.645076 6.088406 6.088318 5.301879 5.300699 5.396231 4.658408 3.907249 3.414232 3.435728 2.170115 2.170655 1.093810 2.519323 2.502600 0.000000 0.988612 4.211971 4.210807 6.379100 6.380053 3.730644 5.732161 3.237049 4.419592 1.987544 4.735202 2.577151 3.974112 5.817844 2.428817 4.702453 0.000000 1.0296995 0.8252715 0.5402280 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= 137 137 137 137 137 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= 3741 NPrTT= 19986 LenC2= 3489 LenP2D= 12522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.38D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -715.120767976977 -714.956850917133 0.163917059844 -715.481612195449 -0.524761278316 -715.586180303068 -0.104568107620 -715.599961772950 -0.013781469882 -715.602324003025 -0.002362230075 -715.603532117542 -0.001208114517 -715.603696006902 -0.000163889360 -715.603687407518 0.000008599384 -715.603702777501 -0.000015369983 -715.603801774616 -0.000098997115 -715.603801721022 0.000000053594 -715.603801875595 -0.000000154573 -715.603801812217 0.000000063377 -715.603801925102 -0.000000112884 -715.603801926728 -0.000000001626 -715.603801927348 -0.000000000620 -715.603801927500 -0.000000000153 -715.603801927510 -0.000000000009 -715.603801928 19 7.136750417457e+02 -3.281121151736e+03 1.050049965085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 2818572288 MDV= 2772496205 LenX= 2772496205 LenY= 2772476720 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71506024e+00 2.03832728e+00 3.30815213e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 0.008838546 -0.026585493 -0.000006490 0.004578870 -0.012805539 -0.048582026 0.004564497 -0.012836427 0.048633674 0.013257672 0.000067593 0.048421485 0.013181250 0.000106119 -0.048276287 0.003983019 -0.010840686 -0.000064987 0.011661330 -0.006841904 -0.000139830 -0.004933166 0.013843095 0.000002567 -0.030608122 0.010201908 0.000005692 -0.008620283 0.009280095 0.000026000 0.009235939 0.013091812 -0.000010344 -0.001008542 0.014924930 -0.000021018 -0.005097678 0.004182077 0.000009920 0.005227058 0.001664254 -0.000002335 -0.007090074 -0.001148787 0.000002760 -0.001331041 0.004801121 0.000001660 -0.015839276 -0.001104168 -0.000000444 0.048633674 0.016282898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -715.619888844877 -715.620680997093 -0.000792152216 -715.620653838749 0.000027158343 -715.620697079372 -0.000043240623 -715.620697947301 -0.000000867929 -715.620779627815 -0.000081680513 -715.620776154265 0.000003473550 -715.620779739051 -0.000003584786 -715.620779806285 -0.000000067234 -715.620779828410 -0.000000022126 -715.620779851534 -0.000000023123 -715.620779852420 -0.000000000886 -715.620779852453 -0.000000000033 -715.620779852458 -0.000000000005 -715.620779852 14 7.126918515013e+02 -3.250892293467e+03 1.035792191523e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418824. IVT= 77648 IEndB= 77648 NGot= 2818572288 MDV= 2772496205 LenX= 2772496205 LenY= 2772476720 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.842283 -18.831688 -18.831683 -18.826694 -18.826688 -14.238389 -14.235624 -10.030867 -10.011992 -10.006915 -9.963315 -9.962412 -9.961194 -1.140482 -1.134715 -1.025670 -0.985101 -0.980836 -0.855517 -0.775036 -0.764191 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22.590789 22.619592 22.729314 31.274401 31.310805 41.437409 41.471720 41.481639 41.494079 41.525049 29.116394 29.116053 29.116834 29.115965 29.116711 22.047051 22.047253 15.956257 15.953794 15.952663 15.955957 15.954835 15.954733 2.491732 2.523801 2.583948 2.833995 2.837715 1.696460 1.755333 1.957925 2.027946 1.921552 1.820372 1.873318 2.232313 1.802042 2.299529 1.969869 1.898898 2.502621 1.366868 2.607555 1.764296 1.404056 1.635713 1.425647 2.184229 1.576700 1.601834 2.264708 2.527494 2.395438 2.325223 2.474652 2.264597 2.093049 2.834621 2.866021 1.653021 1.710477 2.017643 2.295866 1.998943 3.473212 2.442134 1.509994 1.456985 1.891309 2.157633 2.656477 1.756006 3.108744 1.814495 1.806079 2.828417 1.661997 2.126486 1.635016 1.502187 2.151685 1.496495 1.965359 2.265954 2.404237 1.774470 1.619398 1.729218 1.624713 1.934622 2.347379 2.027818 2.537316 2.505293 2.123477 1.846417 1.760647 2.416837 2.702920 2.692697 2.544557 2.281839 2.574819 2.345899 2.490986 2.343676 2.412848 2.457758 2.650399 2.587147 2.536721 2.674843 2.383341 2.523433 2.337141 2.307058 2.926012 2.560808 2.932358 2.883846 2.574622 2.851383 2.670911 2.917695 2.833507 2.795676 2.617836 3.565754 3.711837 3.260098 5.048913 5.251100 5.039953 5.345772 5.216114 57.409199 57.406061 57.408524 57.394918 57.398529 57.386759 80.069643 80.065222 105.848565 105.846236 105.840833 105.842953 105.839356 7.126918515013D+02 PT596.300S 2017-04-14T13:17:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C H H H H -0.389611 -0.138129 -0.138058 -0.139441 -0.139541 -0.010729 -0.031408 0.143914 0.363766 0.294406 -0.347375 -0.427520 -0.186284 0.271920 0.243335 0.253963 0.376793 0.00000 -14.23839 -14.23562 -10.03087 -10.01199 -10.00692 -9.96331 -9.96241 -9.96119 -1.14048 -1.13472 -1.02567 -0.98510 -0.98084 -0.85552 -0.77504 -0.76419 -0.68903 -0.65952 -0.61676 -0.57805 -0.53485 -0.51826 -0.51150 -0.49491 -0.47326 -0.47099 -0.46814 -0.46404 -0.44644 -0.41336 -0.40118 -0.39033 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84228 -18.83169 -18.83168 -18.82669 -18.82669 -14.23839 -14.23562 -10.03087 -10.01199 -10.00692 -9.96331 -9.96241 -9.96119 -1.14048 -1.13472 -1.02567 -0.98510 -0.98084 -0.85552 -0.77504 -0.76419 -0.68903 -0.65952 -0.61676 -0.57805 -0.53485 -0.51826 -0.51150 -0.49491 -0.47326 -0.47099 -0.46814 -0.46404 -0.44644 -0.41336 -0.40118 -0.39033 -0.35425 -0.35137 -0.30284 -0.29645 -0.28833 -0.28059 -0.27287 -0.27018 -0.25174 -0.24416 -0.15535 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-0.02143 0.09688 0.22452 0.50883 0.22077 0.51049 0.24634 0.51269 0.23847 0.47821 0.14327 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C H H H H -0.404198 -0.146015 -0.145959 -0.149157 -0.149155 0.004490 -0.022215 0.161113 0.352541 0.243471 -0.340802 -0.370875 -0.174165 0.270403 0.243168 0.248837 0.378517 0.00000 -2.72211034e+00 1.94219546e+00 4.08668728e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9189 4.9366 0.0001 8.4995 -62.8590 -72.4700 -81.9654 -0.8060 0.0041 0.0065 9.5725 -0.0385 -9.5339 -0.8060 0.0041 0.0065 -90.8757 44.2014 -0.0036 -2.9478 -6.9436 0.0034 -2.7314 -1.6137 0.0008 0.0078 -1058.9565 -989.1476 -247.1889 14.7373 0.0551 -2.5995 0.0919 0.0448 0.0871 -348.7897 -280.7475 -238.8555 0.0573 0.0413 3.9468 0 -715.6207799 8.789E-9 1.121E-4 7.1168876,-0.0286482,-7.0882394,-0.5992772,0.0030535,0.0048109 C01 [X(C6H4N2O5)] -2.7221103 1.9421955 0.0000409 @ 0.000002169 0.000010631 -0.000001127 -0.000003526 0.000111067 0.000101758 -0.000011255 0.000110302 -0.000105692 -0.000133776 0.000016949 -0.000156288 -0.000134780 0.000031731 0.000161736 0.000018624 -0.000339333 0.000004857 0.000496417 -0.000034557 -0.000005599 0.000092132 0.000169992 0.000007366 -0.000268792 -0.000052438 -0.000004222 -0.000032795 -0.000058832 0.000003544 0.000026184 0.000018276 -0.000006454 -0.000028629 -0.000098406 -0.000000035 0.000034587 0.000103297 0.000000261 0.000007378 0.000014924 -0.000000645 -0.000025497 0.000027494 -0.000000150 -0.000026295 -0.000009161 0.000000407 -0.000012147 -0.000021934 0.000000285 180.07459999999992 AuxInfo=1/0/N:13,11,12,9,10,8,7,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000006191 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H4N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07459999999992 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,7,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21891.inp" -scrdir="/scratch/" chk=000006191-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 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| 0.000534 0.000124 0.004868 0.000954 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -8.345104e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 786.7874676754 138 328 138 47 47 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 0 180.07459999999992 AuxInfo=1/0/N:13,11,12,9,10,8,7,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.276601 0.000000 3.275501 2.289114 0.000000 5.529822 4.221655 3.548306 0.000000 5.530990 3.549348 4.224915 2.289956 0.000000 2.742843 1.284833 1.284820 3.471594 3.473679 0.000000 4.888480 3.469112 3.470313 1.286305 1.286306 2.929524 0.000000 2.381207 2.367856 2.367854 3.248650 3.249686 1.489138 2.508333 0.000000 3.676085 3.262104 3.262689 2.372137 2.372120 2.525407 1.491485 1.404255 0.000000 1.390141 3.225231 3.224614 4.517518 4.518217 2.497714 3.806319 1.414686 2.438918 0.000000 4.231125 4.530031 4.530421 3.218009 3.216908 3.822928 2.490843 2.453239 1.407072 2.843468 0.000000 2.481929 4.497962 4.497480 5.016112 5.016046 3.796914 4.297765 2.442462 2.806318 1.414920 2.455791 0.000000 3.749332 5.018360 5.018289 4.483725 4.482923 4.302452 3.781282 2.813441 2.421309 2.447107 1.411650 1.411057 0.000000 5.323581 5.350441 5.351057 3.272392 3.270506 4.697366 2.692819 3.439470 2.173106 3.936453 1.093053 3.452125 2.189610 0.000000 2.753295 5.317304 5.316606 6.088378 6.088295 4.674344 5.393845 3.436638 3.902410 2.178463 3.447159 1.096095 2.179155 4.357889 0.000000 4.645076 6.088406 6.088318 5.301878 5.300698 5.396231 4.658408 3.907249 3.414232 3.435729 2.170116 2.170655 1.093811 2.519323 2.502601 0.000000 0.988612 4.211970 4.210807 6.379099 6.380053 3.730643 5.732161 3.237049 4.419592 1.987544 4.735202 2.577150 3.974112 5.817845 2.428817 4.702453 0.000000 C6H4N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07459999999992 AuxInfo=1/0/N:13,11,12,9,10,8,7,6,1,4,5,2,3/E:(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1,12.1,13.1/rA:17OO1O1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;s2s3;s4s5;s6;s7s8;s1s8;s9;s10;s11s12;s11;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;; 1.0296994 0.8252716 0.5402281 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= 19986 LenC2= 3489 LenP2D= 12522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.38D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -715.109401683154 -715.271512831305 -0.162111148151 -715.562031205194 -0.290518373889 -715.357718057964 0.204313147230 -715.604291694815 -0.246573636850 -715.620084930346 -0.015793235531 -715.620077372642 0.000007557703 -715.620762361965 -0.000684989323 -715.620787724358 -0.000025362392 -715.620790325372 -0.000002601014 -715.620792984456 -0.000002659084 -715.620802378711 -0.000009394255 -715.620802151207 0.000000227504 -715.620802505725 -0.000000354518 -715.620802404051 0.000000101674 -715.620802557672 -0.000000153621 -715.620802563697 -0.000000006025 -715.620802563730 -0.000000000033 -715.620802563813 -0.000000000083 -715.620802563826 -0.000000000013 -715.620802564 20 7.126917053628e+02 -3.250892031332e+03 1.035792055730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419048. IVT= 77872 IEndB= 77872 NGot= 2818572288 MDV= 2772495981 LenX= 2772495981 LenY= 2772476496 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= 9591 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346478. 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= 9591 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= 7.92D-15 1.85D-09 XBig12= 3.47D+02 1.21D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.92D-15 1.85D-09 XBig12= 5.63D+02 4.18D+00. 51 vectors produced by pass 2 Test12= 7.92D-15 1.85D-09 XBig12= 1.74D+00 3.77D-01. 51 vectors produced by pass 3 Test12= 7.92D-15 1.85D-09 XBig12= 3.29D-03 1.09D-02. 48 vectors produced by pass 4 Test12= 7.92D-15 1.85D-09 XBig12= 2.13D-06 2.56D-04. 16 vectors produced by pass 5 Test12= 7.92D-15 1.85D-09 XBig12= 1.74D-10 1.58D-06. 3 vectors produced by pass 6 Test12= 7.92D-15 1.85D-09 XBig12= 3.60D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 271 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.244 3.809 106.739 -0.012 0.015 71.176 211.210 2.038 213.076 -0.097 0.150 260.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT408.100S 2017-04-14T13:18:44.000+02:00 -18.84229 -18.83168 -18.83168 -18.82669 -18.82669 -14.23838 -14.23562 -10.03087 -10.01200 -10.00692 -9.96333 -9.96242 -9.96121 -1.14048 -1.13471 -1.02567 -0.98510 -0.98084 -0.85552 -0.77504 -0.76419 -0.68903 -0.65953 -0.61676 -0.57806 -0.53485 -0.51826 -0.51151 -0.49491 -0.47325 -0.47099 -0.46814 -0.46404 -0.44644 -0.41337 -0.40118 -0.39034 -0.35425 -0.35138 -0.30284 -0.29645 -0.28833 -0.28059 -0.27287 -0.27018 -0.25174 -0.24417 -0.15535 -0.14922 -0.09758 -0.08177 -0.01556 0.01095 0.04282 0.05803 0.07635 0.09767 0.10532 0.11440 0.12613 0.15003 0.19591 0.19890 0.20882 0.22775 0.22954 0.23335 0.23631 0.28437 0.29376 0.30454 0.30538 0.32267 0.32448 0.32917 0.34001 0.35877 0.36450 0.36894 0.37857 0.42517 0.44416 0.45070 0.46811 0.46973 0.49038 0.49108 0.51985 0.54998 0.56490 0.57267 0.58401 0.60629 0.61590 0.61932 0.65307 0.67331 0.67762 0.68105 0.68464 0.69625 0.72927 0.74875 0.76366 0.78716 0.78992 0.82557 0.83076 0.87873 0.89063 0.93309 0.96460 0.98856 1.06398 1.08569 1.14190 1.18257 1.26997 1.31743 1.42083 1.60538 1.63962 1.68386 1.71799 1.71895 22.18872 22.49384 22.52632 22.59078 22.61958 22.72930 31.27441 31.31081 41.43741 41.47172 41.48164 41.49408 41.52505 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C H H H H -0.404238 -0.146028 -0.145971 -0.149173 -0.149171 0.004514 -0.022182 0.161169 0.352538 0.243535 -0.340798 -0.370906 -0.174204 0.270386 0.243162 0.248855 0.378512 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 O O O O N N C C C C C C -0.025725 -0.146028 -0.145971 -0.149173 -0.149171 0.004514 -0.022182 0.161169 0.352538 0.243535 -0.070412 -0.127743 0.074652 0.00000 2.54717318e+00 2.16671392e+00 -2.46892169e-04 1.12244387e+02 3.80926468e+00 1.06738973e+02 -1.16687185e-02 1.48693618e-02 7.11757047e+01 -73.7949 -28.0578 -0.0010 -0.0009 -0.0007 3.2638 5.5965 12.4353 80.0636 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 -73.7949 -28.0142 80.0597 120.6223 137.8829 196.6534 204.6640 306.4265 310.1389 338.5197 359.0968 444.5326 446.2624 539.7668 561.7268 619.2765 658.5363 662.3256 696.2350 717.1818 741.7518 780.1986 792.0100 873.1043 922.4035 963.1259 1049.6638 1105.7285 1136.0109 1174.1925 1219.1291 1238.9107 1257.1843 1279.4104 1380.0695 1391.6640 1401.7208 1446.7598 1477.4367 1594.3779 1617.8807 3139.9979 3165.8674 3185.0913 3598.8009 13.8741 15.0025 9.0970 14.9967 7.0906 8.0450 5.9496 6.5905 12.7161 1.1076 6.7955 6.3600 5.5728 7.3740 3.9235 5.7514 13.6489 9.8134 7.8874 3.3672 12.6101 1.6471 8.7737 1.4116 7.3533 1.3151 3.6977 2.1367 1.9160 1.1884 2.3161 9.3650 3.0260 3.0231 14.6420 7.8185 14.6414 2.6908 3.0731 7.5436 7.3765 1.0897 1.0911 1.0990 1.0668 0.0445 0.0069 0.0344 0.1286 0.0794 0.1833 0.1468 0.3646 0.7206 0.0748 0.5163 0.7405 0.6539 1.2658 0.7294 1.2996 3.4874 2.5364 2.2527 1.0204 4.0878 0.5907 3.2426 0.6340 3.6861 0.7188 2.4004 1.5392 1.4569 0.9654 2.0282 8.4691 2.8179 2.9155 16.4305 8.9216 16.9495 3.3183 3.9523 11.2982 11.3761 6.3303 6.4434 6.5689 8.1404 0.0056 0.1747 0.0630 1.1117 1.6324 0.0292 0.3455 0.4414 2.3832 143.6265 8.9307 18.6782 5.9973 6.9746 1.8224 1.0368 0.4406 16.8587 4.8994 18.7902 43.3616 67.4160 20.0231 0.0106 60.8319 0.3761 4.8789 28.1834 109.9603 8.5083 73.4606 57.4028 48.1982 66.2730 9.8358 20.5421 296.7537 26.8130 13.2517 26.1437 49.6128 5.4441 3.3014 2.4790 75.3584 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.12 0.27 -0.07 0.09 -0.27 0.07 0.09 -0.11 0.54 -0.07 0.11 -0.54 -0.07 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 -0.08 0.00 0.00 0.07 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 -0.29 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 0.12 0.00 0.00 0.04 0.57 -0.16 -0.01 -0.57 0.16 -0.01 0.09 -0.29 -0.09 -0.09 0.29 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 0.13 0.00 0.00 0.14 0.00 0.00 0.12 0.00 0.00 0.40 -0.03 -0.15 -0.20 0.03 0.15 -0.20 -0.16 -0.08 0.17 0.16 0.08 0.17 0.00 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