Gaussian 09 GINC-KIMIK2033 CBGUSER 000244867 EM64L-G09RevD.01 23-Jan-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 148.07580000000002 0 1 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:17O1O1O1NNCCCC3C3C3HHHHHH/rB:;;;;;s6;s6s7;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1825.inp" -scrdir="/scratch/" chk=000244867.chk nprocshared=4 mem=7GB #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 000244867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 2 2 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 R18 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 10 11 9 11 16 10 11 17 7 8 9 10 8 12 13 14 15 1.2106 1.2106 1.21 1.4235 1.4211 1.034 1.4235 1.4211 1.034 1.5458 1.5458 1.4969 1.4969 1.4944 1.0938 1.0938 1.0939 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 9 9 11 10 10 11 7 7 8 8 9 6 6 8 8 12 6 6 7 7 14 1 1 4 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 16 16 11 17 17 9 10 9 10 10 12 13 12 13 13 14 15 14 15 15 4 6 6 5 6 6 4 5 5 125.8693 117.5569 116.5738 125.8693 117.5566 116.574 116.292 116.2911 116.2935 116.2928 119.2061 117.7772 117.7772 120.1017 120.1013 111.4962 117.7757 117.7764 120.101 120.1016 111.4974 118.0417 125.1643 116.794 118.0413 125.1648 116.7938 122.2659 122.2666 115.4675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 11 11 16 16 9 9 16 16 11 11 17 17 10 10 17 17 9 9 10 10 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 12 12 13 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 12 13 12 13 14 15 14 15 1 4 1 4 1 4 2 5 2 5 2 5 14 15 14 15 179.9816 -0.0216 -0.0106 179.9863 179.9932 -0.0175 -0.0145 179.9747 -179.9784 0.0088 0.0182 -179.9946 -179.9864 0.0244 0.017 -179.9723 143.2706 5.0639 -5.0648 -143.2714 -5.0671 -143.2726 143.2739 5.0684 32.6801 -147.3165 -32.5706 147.4328 -179.9484 0.055 -32.6912 147.3226 32.559 -147.4273 179.937 -0.0492 -145.6565 0.0005 -0.0013 145.6557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 102 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= 2945 LenP2D= 10886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.39D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00851 0.01001 0.01048 0.01262 0.01394 0.01397 0.01403 0.01412 0.01892 0.01938 0.03062 0.03081 0.03598 0.03761 0.07130 0.10430 0.15897 0.16000 0.16000 0.16052 0.17610 0.20113 0.23335 0.23647 0.24496 0.25000 0.25000 0.25178 0.26715 0.29177 0.31448 0.32363 0.34350 0.34371 0.34371 0.34372 0.39460 0.40887 0.41932 0.42181 0.42218 0.44267 0.89648 0.99689 1.00001 RFO step: Lambda=-5.69028515D-06. 1 2 3 0.00132555 0.00000209 0.00000000 0.00000261 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.38289 2.38289 2.37371 2.66365 2.65933 1.93716 2.66365 2.65933 1.93716 2.96205 2.96190 2.82854 2.82854 2.83315 2.06564 2.06564 2.06563 2.06563 2.22278 2.04128 2.01913 2.22278 2.04128 2.01913 2.02614 2.02614 2.02621 2.02621 2.09257 2.00007 2.00007 2.06421 2.06421 2.04660 2.00005 2.00005 2.06418 2.06418 2.04662 2.10768 2.16005 2.01545 2.10768 2.16005 2.01545 2.14293 2.14293 1.99732 -3.14158 -0.00020 0.00010 3.14148 -3.14152 0.00004 -0.00001 3.14156 -3.14150 0.00007 0.00005 -3.14156 3.14159 0.00003 0.00004 -3.14153 2.52058 0.08100 -0.08099 -2.52058 -0.08111 -2.52070 2.52071 0.08112 0.56179 -2.57959 -0.56137 2.58045 -3.14153 0.00028 -0.56197 2.57964 0.56118 -2.58039 3.14134 -0.00023 -2.64605 -0.00004 0.00004 2.64605 -0.00078 -0.00078 -0.00114 0.00024 0.00030 -0.00003 0.00024 0.00030 -0.00003 0.00008 0.00009 -0.00028 -0.00028 0.00045 -0.00004 -0.00004 -0.00004 -0.00004 -0.00022 0.00017 0.00005 -0.00022 0.00017 0.00005 -0.00007 -0.00007 -0.00007 -0.00007 0.00013 -0.00011 -0.00011 -0.00004 -0.00004 0.00019 -0.00011 -0.00011 -0.00004 -0.00004 0.00019 -0.00022 0.00011 0.00011 -0.00022 0.00011 0.00011 -0.00004 -0.00004 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 0.00003 -0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00003 -0.00002 0.00006 0.00006 -0.00006 -0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00006 0.00000 0.00000 -0.00029 0.00000 0.00000 0.00029 0.00025 0.00025 0.00021 -0.00025 -0.00011 0.00003 -0.00025 -0.00011 0.00003 0.00056 0.00056 -0.00043 -0.00043 0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00038 0.00031 0.00007 -0.00038 0.00031 0.00007 0.00010 0.00010 0.00009 0.00009 -0.00017 -0.00041 -0.00041 -0.00051 -0.00051 0.00110 -0.00041 -0.00041 -0.00051 -0.00051 0.00110 -0.00009 -0.00021 0.00031 -0.00009 -0.00021 0.00031 -0.00015 -0.00015 0.00030 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00041 0.00041 -0.00040 0.00041 -0.00040 0.00040 -0.00041 -0.00011 -0.00009 0.00005 0.00006 -0.00002 -0.00001 0.00009 0.00010 -0.00007 -0.00006 0.00001 0.00001 -0.00048 0.00000 0.00000 0.00048 -0.00078 -0.00078 -0.00116 0.00067 0.00078 -0.00013 0.00067 0.00078 -0.00013 -0.00012 -0.00007 -0.00082 -0.00082 0.00197 -0.00010 -0.00010 -0.00010 -0.00010 -0.00072 0.00071 0.00001 -0.00072 0.00071 0.00001 -0.00029 -0.00027 -0.00028 -0.00030 0.00043 -0.00228 -0.00227 0.00054 0.00054 0.00166 -0.00226 -0.00226 0.00054 0.00055 0.00164 -0.00076 0.00045 0.00031 -0.00076 0.00045 0.00031 -0.00019 -0.00019 0.00039 -0.00034 0.00029 -0.00039 0.00024 -0.00016 -0.00009 -0.00011 -0.00004 -0.00005 0.00009 -0.00010 0.00004 -0.00005 -0.00012 0.00000 -0.00006 -0.00152 0.00140 -0.00143 0.00150 -0.00139 0.00151 -0.00154 0.00137 0.00070 0.00005 -0.00004 -0.00069 0.00035 -0.00029 -0.00008 -0.00022 0.00066 0.00052 0.00027 0.00012 -0.00629 -0.00001 0.00001 0.00629 -0.00053 -0.00053 -0.00095 0.00042 0.00067 -0.00010 0.00042 0.00067 -0.00010 0.00044 0.00049 -0.00125 -0.00125 0.00203 -0.00016 -0.00016 -0.00016 -0.00016 -0.00109 0.00102 0.00008 -0.00109 0.00102 0.00008 -0.00019 -0.00018 -0.00019 -0.00021 0.00026 -0.00268 -0.00268 0.00002 0.00003 0.00275 -0.00266 -0.00266 0.00003 0.00003 0.00273 -0.00086 0.00024 0.00062 -0.00086 0.00024 0.00062 -0.00035 -0.00035 0.00069 -0.00032 0.00029 -0.00037 0.00024 -0.00015 -0.00009 -0.00010 -0.00004 -0.00005 0.00008 -0.00010 0.00003 -0.00005 -0.00012 0.00000 -0.00007 -0.00112 0.00099 -0.00102 0.00110 -0.00098 0.00111 -0.00114 0.00095 0.00059 -0.00004 0.00000 -0.00063 0.00033 -0.00030 0.00001 -0.00013 0.00060 0.00046 0.00028 0.00014 -0.00677 -0.00001 0.00001 0.00677 2.38237 2.38237 2.37276 2.66407 2.66000 1.93706 2.66407 2.66000 1.93706 2.96249 2.96239 2.82729 2.82729 2.83519 2.06547 2.06547 2.06547 2.06547 2.22169 2.04229 2.01920 2.22169 2.04229 2.01920 2.02595 2.02596 2.02602 2.02601 2.09283 1.99738 1.99738 2.06423 2.06423 2.04935 1.99739 1.99739 2.06421 2.06421 2.04935 2.10682 2.16029 2.01607 2.10682 2.16029 2.01607 2.14258 2.14259 1.99802 3.14129 0.00009 -0.00028 -3.14147 3.14151 -0.00004 -0.00011 3.14152 -3.14155 0.00015 -0.00005 -3.14153 3.14154 -0.00009 0.00004 3.14159 2.51946 0.08199 -0.08201 -2.51948 -0.08210 -2.51959 2.51957 0.08207 0.56238 -2.57963 -0.56136 2.57982 -3.14120 -0.00002 -0.56196 2.57952 0.56178 -2.57993 -3.14157 -0.00009 -2.65282 -0.00004 0.00004 2.65282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001141 0.000209 0.005172 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.911281e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 10 11 9 11 16 10 11 17 7 8 9 10 8 12 13 14 15 1.261 1.261 1.2561 1.4095 1.4073 1.0251 1.4095 1.4073 1.0251 1.5674 1.5674 1.4968 1.4968 1.4992 1.0931 1.0931 1.0931 1.0931 -DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 9 9 11 10 10 11 7 7 8 8 9 6 6 8 8 12 6 6 7 7 14 1 1 4 2 2 5 3 3 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 16 16 11 17 17 9 10 9 10 10 12 13 12 13 13 14 15 14 15 15 4 6 6 5 6 6 4 5 5 127.356 116.9565 115.6874 127.356 116.9565 115.6874 116.0894 116.0891 116.0933 116.0935 119.8956 114.5954 114.5953 118.2705 118.2704 117.2614 114.5946 114.5946 118.2688 118.2688 117.2627 120.7612 123.7618 115.477 120.7611 123.7619 115.477 122.7808 122.7809 114.4383 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 11 11 16 16 9 9 16 16 11 11 17 17 10 10 17 17 9 9 10 10 9 9 10 10 7 7 8 8 10 10 7 7 8 8 9 9 12 12 13 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 12 13 12 13 14 15 14 15 1 4 1 4 1 4 2 5 2 5 2 5 14 15 14 180.0009 -0.0113 0.0055 -180.0067 180.0041 0.0025 -0.0004 179.998 -179.9946 0.0041 0.0031 -179.9983 179.9999 0.0015 0.0022 180.0038 144.4186 4.6408 -4.6405 -144.4183 -4.6475 -144.4256 144.426 4.648 32.188 -147.7994 -32.164 147.8486 -179.9963 0.0163 -32.1987 147.8027 32.1533 -147.8454 -180.0145 -0.0131 -151.6076 -0.0021 0.0021 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 0 148.07580000000002 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:17O1O1O1NNCCCC3C3C3HHHHHH/rB:;;;;;s6;s6s7;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.786456 0.000000 4.567357 4.567359 0.000000 2.260980 4.076207 2.306406 0.000000 4.076209 2.260977 2.306410 2.403333 0.000000 2.406940 2.406945 4.146720 2.487581 2.487583 0.000000 2.979725 2.979762 5.550046 3.804040 3.804060 1.545837 0.000000 2.979274 2.979218 5.550938 3.804550 3.804521 1.545823 1.494401 0.000000 1.210564 3.718237 3.626904 1.423493 2.869205 1.496885 2.584604 2.584613 0.000000 3.718236 1.210563 3.626910 2.869206 1.423497 1.496885 2.584591 2.584604 2.582248 0.000000 3.593180 3.593175 1.209961 1.421123 1.421120 2.936759 4.354230 4.354955 2.533097 2.533098 0.000000 4.015381 2.732844 5.990747 4.542232 4.035622 2.272039 1.093847 2.251533 3.494372 2.746111 4.834310 0.000000 2.732769 4.015436 5.990757 4.035596 4.542271 2.272039 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0.17368 -0.00035 0.00063 -0.05951 0.00002 -0.03845 0.18892 -0.04676 -0.13856 0.00064 -0.09286 0.25549 -0.00033 0.14362 0.18885 -0.17975 0.00103 0.00242 0.49664 -0.00169 1.72582 -2.23916 -0.34358 -0.74577 0.39112 0.00300 -0.65221 -0.24621 0.18558 -0.13428 -0.48285 -0.09541 -0.63054 -0.29004 0.00180 0.00109 0.27230 -0.99346 0.16002 -0.17673 -0.03897 -0.00507 0.01676 -0.02971 -0.00527 0.00009 -0.04574 -0.02857 -0.04209 0.01418 -0.00754 -0.01111 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 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 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 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13243 0.85923 0.97251 0.83516 1.28312 1.11263 1.01796 0.40381 0.21366 0.35515 1.13243 0.85923 0.97251 0.83516 1.28312 1.11264 1.01796 0.40381 0.21366 0.35514 1.13245 0.85923 0.97455 0.82713 1.06184 1.30997 1.04071 0.19485 0.42369 0.36550 1.15922 0.83106 0.83226 0.72916 0.97239 0.97544 1.16185 0.08410 0.18691 0.48183 1.15922 0.83106 0.83226 0.72916 0.97239 0.97544 1.16185 0.08409 0.18691 0.48183 1.17414 0.81407 0.73355 0.53388 0.84712 0.88278 0.94247 -0.02773 -0.01489 0.13227 1.17424 0.81430 0.74085 0.60948 0.80939 0.98771 0.88019 0.11083 0.25584 0.10008 1.17424 0.81430 0.74084 0.60949 0.80934 0.98773 0.88024 0.11079 0.25567 0.10013 1.17450 0.81395 0.79476 0.21166 0.84931 0.91786 0.73912 0.06410 0.10267 0.15036 1.17450 0.81395 0.79476 0.21166 0.84931 0.91786 0.73912 0.06410 0.10267 0.15036 1.17444 0.81443 0.79636 0.12447 0.88023 0.85629 0.78126 0.05881 0.19590 0.14578 0.50797 0.21568 0.50797 0.21568 0.50795 0.21568 0.50795 0.21567 0.47600 0.15793 0.47600 0.15793 -1.4589 0.0000 0.0028 1.4589 -68.0493 -71.1292 -60.0814 0.0000 -0.0086 0.0011 -1.6293 -4.7093 6.3386 0.0000 -0.0086 0.0011 -47.0533 -0.0017 -0.0168 35.2843 -0.0035 -0.0200 -3.4514 -0.0011 0.0079 -0.0048 -1305.4967 -768.1682 -116.1513 -0.0093 0.1115 0.0015 0.0403 0.0662 0.0299 -270.4947 -189.0618 -128.0746 0.0074 0.0013 -0.0011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:17O1O1O1NNCCCC3C3C3HHHHHH/rB:;;;;;s6;s6s7;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.854275 0.000000 4.661305 4.661305 0.000000 2.322714 4.108728 2.339301 0.000000 4.108729 2.322714 2.339301 2.366295 0.000000 2.434809 2.434809 4.172673 2.458104 2.458104 0.000000 2.986132 2.986176 5.599469 3.798710 3.798721 1.567449 0.000000 2.986058 2.986013 5.599745 3.798890 3.798878 1.567368 1.499239 0.000000 1.260973 3.764078 3.660069 1.409544 2.849259 1.496798 2.600164 2.600149 0.000000 3.764078 1.260973 3.660069 2.849259 1.409544 1.496798 2.600160 2.600152 2.591165 0.000000 3.648022 3.648022 1.256114 1.407257 1.407257 2.916559 4.357930 4.358159 2.524745 2.524745 0.000000 4.019931 2.664432 5.995342 4.502944 3.982422 2.253433 1.093087 2.234937 3.486278 2.705066 4.794676 0.000000 2.664348 4.019986 5.995343 3.982403 4.502962 2.253432 1.093087 2.234935 2.705071 3.486274 4.794677 1.866621 0.000000 2.664217 4.019794 5.995808 3.982720 4.503211 2.253349 2.234916 1.093086 2.705065 3.486281 4.795057 3.147822 2.534656 0.000000 4.019850 2.664132 5.995808 4.503228 3.982701 2.253349 2.234916 1.093086 3.486277 2.705070 4.795057 2.534658 3.147821 1.866632 0.000000 2.524893 5.132694 2.535146 1.025102 3.284094 3.386863 4.618922 4.619121 2.085104 3.873908 2.069254 5.391165 4.624477 4.624839 5.391481 0.000000 5.132694 2.524893 2.535147 3.284094 1.025102 3.386863 4.618943 4.619099 3.873908 2.085104 2.069254 4.624513 5.391197 5.391449 4.624802 4.113788 0.000000 1.6849260 1.0856325 0.6965605 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 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= 2943 LenP2D= 10875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.50D-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 -566.424384555519 -566.043154351351 0.381230204168 -566.487270277575 -0.444115926224 -566.746846782169 -0.259576504594 -566.747058855128 -0.000212072959 -566.748234897407 -0.001176042279 -566.748354459665 -0.000119562257 -566.748385298556 -0.000030838891 -566.748390730259 -0.000005431703 -566.748471146828 -0.000080416569 -566.748471322799 -0.000000175972 -566.748471372863 -0.000000050064 -566.748471405237 -0.000000032373 -566.748471410544 -0.000000005307 -566.748471410653 -0.000000000110 -566.748471410674 -0.000000000021 -566.748471410674 0.000000000000 -566.748471411 17 5.647445862412e+02 -2.545831315121e+03 8.044535304174e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29192319. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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. -5.73988961e-01 4.80369157e-06 1.11507911e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -0.038825346 -0.063636058 -0.000016591 -0.038829354 0.063636370 -0.000021096 0.067846574 0.000001904 0.000011386 -0.002942904 0.016234277 0.000005628 -0.002942654 -0.016233052 0.000018981 0.011641629 0.000002596 -0.000014456 -0.012202408 -0.000001937 0.012627988 -0.012200113 -0.000002530 -0.012608905 0.039738913 0.045826373 0.000016599 0.039744194 -0.045827641 -0.000006357 -0.057582215 -0.000002616 -0.000022017 0.003804958 0.004302195 -0.004486006 0.003805087 -0.004302039 -0.004485277 0.003816709 -0.004296532 0.004486562 0.003816340 0.004299280 0.004485047 -0.004344912 0.007134288 0.000002824 -0.004344498 -0.007134876 0.000005690 0.067846574 0.023448040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.761441517707 -566.761448374212 -0.000006856505 -566.761409789716 0.000038584496 -566.761490348942 -0.000080559226 -566.761491678520 -0.000001329578 -566.761491713187 -0.000000034667 -566.761491733375 -0.000000020189 -566.761491733681 -0.000000000306 -566.761491733723 -0.000000000042 -566.761491733716 0.000000000007 -566.761491734 10 5.643133725843e+02 -2.537900250405e+03 8.006888412422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29192602. IVT= 64700 IEndB= 64700 NGot= 939524096 MDV= 911308141 LenX= 911308141 LenY= 911292816 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 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 -18.780608 -18.778039 -18.778038 -14.078831 -14.078827 -10.078168 -10.051218 -10.051200 -9.973438 -9.944376 -9.944239 -1.018654 -0.990141 -0.988886 -0.905128 -0.868844 -0.831747 -0.683524 -0.635100 -0.623030 -0.575321 -0.549480 -0.538783 -0.481908 -0.455158 -0.454904 -0.423659 -0.412088 -0.397860 -0.393693 -0.384217 -0.376574 -0.351793 -0.317869 -0.288235 -0.274543 -0.271195 -0.270687 -0.261275 -0.233378 -0.101529 -0.067640 -0.018056 0.035599 0.058882 0.064411 0.072303 0.091741 0.098610 0.117395 0.117849 0.146118 0.152694 0.171574 0.177854 0.196464 0.201428 0.215111 0.252813 0.256007 0.262295 0.275458 0.279556 0.291461 0.295564 0.308541 0.319351 0.345732 0.348458 0.351696 0.398084 0.407726 0.429440 0.430598 0.445480 0.451159 0.455338 0.474202 0.487371 0.556458 0.558363 0.564762 0.602133 0.675747 0.679630 0.724784 0.745219 0.749389 0.776740 0.781156 0.785771 0.805890 0.849067 0.859135 0.877824 0.887579 0.899527 0.966217 0.975008 0.988950 1.051163 1.104513 1.150772 1.155120 1.181012 1.253724 1.304846 1.354175 1.604731 1.635026 1.706904 22.276241 22.376750 22.477868 22.508753 22.584903 22.611105 31.410282 31.436643 41.499469 41.507811 41.540582 29.117482 29.116998 29.117331 22.043173 22.043698 15.959349 15.955895 15.957901 15.954705 15.957044 15.955986 2.280236 2.541151 2.575464 2.353025 2.214842 1.559896 1.814647 1.749981 1.884253 1.327956 1.405384 1.578203 1.550410 1.292371 1.299490 1.598070 2.564738 1.480365 2.479288 1.541396 2.132661 1.159947 1.388376 1.640033 2.083602 2.252777 2.396108 2.349084 2.483369 2.156593 2.274207 2.273724 1.427903 1.481519 1.200210 1.302954 1.998154 1.638341 2.125373 1.735711 1.920342 1.539485 2.258300 2.008376 1.111643 1.153298 1.100200 1.722701 0.917768 2.296857 1.256197 1.895609 2.748626 1.514932 1.484810 1.362777 1.887187 2.090676 2.066721 1.919712 1.213752 2.284496 3.613099 3.614028 3.331790 1.780298 3.144660 1.997282 2.283038 1.777067 2.104795 2.292503 2.839475 2.505552 2.552524 2.690528 2.579840 2.978515 2.513036 2.677031 2.859751 2.556319 2.714122 2.815387 3.042629 2.681651 2.840445 3.055624 2.810945 2.861415 2.651380 2.698209 3.051445 2.506674 2.864188 3.459020 3.838562 5.128253 5.143453 5.227491 57.408114 57.408339 57.399048 57.406319 57.380166 57.386724 80.075831 80.076621 105.846635 105.844610 105.842032 5.643133725843D+02 PT308.300S 2018-01-23T21:58:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C H H H H H H -0.185648 -0.185646 -0.189918 -0.414226 -0.414225 -0.017667 -0.482905 -0.482798 0.181699 0.181701 0.172030 0.276357 0.276357 0.276369 0.276372 0.366074 0.366074 0.00000 -10.07817 -10.05122 -10.05120 -9.97344 -9.94438 -9.94424 -1.01865 -0.99014 -0.98889 -0.90513 -0.86884 -0.83175 -0.68352 -0.63510 -0.62303 -0.57532 -0.54948 -0.53878 -0.48191 -0.45516 -0.45490 -0.42366 -0.41209 -0.39786 -0.39369 -0.38422 -0.37657 -0.35179 -0.31787 -0.28823 -0.27454 -0.27119 -0.27069 -0.26128 -0.23338 -0.10153 -0.06764 -0.01806 0.03560 0.05888 0.06441 0.07230 0.09174 0.09861 0.11739 0.11785 0.14612 0.15269 0.17157 0.17785 0.19646 0.20143 0.21511 0.25281 0.25601 0.26229 0.27546 0.27956 0.29146 0.29556 0.30854 0.31935 0.34573 0.34846 0.35170 0.39808 0.40773 0.42944 0.43060 0.44548 0.45116 0.45534 0.47420 0.48737 0.55646 0.55836 0.56476 0.60213 0.67575 0.67963 0.72478 0.74522 0.74939 0.77674 0.78116 0.78577 0.80589 0.84907 0.85913 0.87782 0.88758 0.89953 0.96622 0.97501 0.98895 1.05116 1.10451 1.15077 1.15512 1.18101 1.25372 1.30485 1.35417 1.60473 1.63503 1.70690 22.27624 22.37675 22.47787 22.50875 22.58490 22.61111 31.41028 31.43664 41.49947 41.50781 41.54058 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|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 -18.78061 -18.77804 -18.77804 -14.07883 -14.07883 -10.07817 -10.05122 -10.05120 -9.97344 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0.04870 0.20666 0.15124 0.50779 0.20700 0.50779 0.20700 0.50779 0.20701 0.50779 0.20701 0.47980 0.14886 0.47980 0.14886 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C H H H H H H -0.222882 -0.222882 -0.221777 -0.382232 -0.382232 -0.038113 -0.476639 -0.476594 0.182479 0.182479 0.174891 0.285203 0.285205 0.285203 0.285205 0.371343 0.371343 0.00000 -5.14738285e-01 -7.85315729e-06 4.85751388e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3083 0.0000 0.0012 1.3083 -69.1022 -72.1727 -60.5520 0.0000 0.0002 0.0015 -1.8266 -4.8971 6.7237 0.0000 0.0002 0.0015 -47.2383 -0.0022 -0.0337 36.2126 -0.0035 -0.0029 -2.1385 -0.0012 -0.0208 -0.0045 -1331.6785 -791.8053 -116.6847 -0.0100 0.2488 0.0015 0.0450 0.1559 0.0309 -275.8780 -194.0917 -130.1550 0.0087 0.0523 -0.0012 0 -566.7614917 4.639E-9 4.231E-4 -1.3580402,-3.6408415,4.9988817,0.0000239,0.0001303,0.0011263 C01 [X(C6H6N2O3)] -0.5147383 -0.0000079 0.0004858 @ 0.000465977 0.000636087 -0.000008701 0.000465907 -0.000635941 0.000004145 -0.001141346 0.000000001 0.000001793 0.000194071 -0.000641194 -0.000006891 0.000193815 0.000641315 0.000000680 0.000468807 0.000000185 0.000006429 -0.000482049 -0.000001512 0.000839914 -0.000490714 0.000001322 -0.000845572 -0.000928147 -0.000176923 0.000023969 -0.000927876 0.000176671 -0.000008034 0.001210572 -0.000000094 -0.000003210 0.000226688 0.000089687 -0.000141015 0.000226646 -0.000089535 -0.000140827 0.000225145 -0.000088573 0.000138755 0.000225127 0.000088518 0.000138657 0.000033667 0.000059587 -0.000000049 0.000033710 -0.000059603 -0.000000043 148.07580000000002 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:17O1O1O1NNCCCC3C3C3HHHHHH/rB:;;;;;s6;s6s7;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000244867 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:17O1O1O1NNCCCC3C3C3HHHHHH/rB:;;;;;s6;s6s7;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2165.inp" -scrdir="/scratch/" chk=000244867-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 2 2 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| 0.001211 0.000423 0.003977 0.001402 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.860656e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 606.1365035691 122 288 122 40 40 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 0 148.07580000000002 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:17O1O1O1NNCCCC3C3C3HHHHHH/rB:;;;;;s6;s6s7;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.854276 0.000000 4.661305 4.661306 0.000000 2.322714 4.108729 2.339301 0.000000 4.108728 2.322715 2.339301 2.366295 0.000000 2.434809 2.434810 4.172673 2.458104 2.458104 0.000000 2.986133 2.986176 5.599469 3.798710 3.798721 1.567449 0.000000 2.986058 2.986013 5.599745 3.798890 3.798878 1.567367 1.499239 0.000000 1.260973 3.764079 3.660069 1.409544 2.849259 1.496798 2.600164 2.600149 0.000000 3.764079 1.260973 3.660069 2.849259 1.409544 1.496799 2.600160 2.600152 2.591166 0.000000 3.648023 3.648022 1.256114 1.407257 1.407256 2.916559 4.357930 4.358159 2.524745 2.524744 0.000000 4.019931 2.664433 5.995342 4.502944 3.982422 2.253433 1.093087 2.234937 3.486278 2.705066 4.794676 0.000000 2.664348 4.019986 5.995342 3.982403 4.502961 2.253432 1.093087 2.234935 2.705071 3.486274 4.794677 1.866621 0.000000 2.664217 4.019795 5.995809 3.982721 4.503211 2.253349 2.234917 1.093086 2.705066 3.486282 4.795058 3.147822 2.534655 0.000000 4.019851 2.664132 5.995808 4.503228 3.982701 2.253349 2.234916 1.093086 3.486277 2.705070 4.795057 2.534658 3.147821 1.866632 0.000000 2.524893 5.132695 2.535147 1.025102 3.284094 3.386863 4.618922 4.619121 2.085104 3.873909 2.069255 5.391165 4.624476 4.624840 5.391481 0.000000 5.132695 2.524894 2.535148 3.284094 1.025103 3.386863 4.618943 4.619099 3.873909 2.085104 2.069254 4.624513 5.391197 5.391450 4.624802 4.113789 0.000000 C6H6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:7,8,9,10,11,6,4,5,1,2,3/E:(1,2)(3,4)(7,8)(9,10)/CRV:3.3,4.3,5.3,9.1,10.1,11.1/rA:17O1O1O1NNCCCC3C3C3HHHHHH/rB:;;;;;s6;s6s7;s1s4s6;s2s5s6;s3s4s5;s7;s7;s8;s8;s4;s5;/rC:;;;;;;;;;;;;;;;;; 1.6849256 1.0856325 0.6965604 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= 2943 LenP2D= 10875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.50D-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 -566.422183058212 -565.879964359964 0.542218698247 -566.397903672155 -0.517939312190 -566.760319275019 -0.362415602864 -566.760435178257 -0.000115903238 -566.761329489158 -0.000894310902 -566.761388492554 -0.000059003396 -566.761415242645 -0.000026750091 -566.761416624150 -0.000001381505 -566.761491569556 -0.000074945406 -566.761491693393 -0.000000123836 -566.761491657194 0.000000036199 -566.761491721954 -0.000000064760 -566.761491731531 -0.000000009577 -566.761491731590 -0.000000000059 -566.761491731613 -0.000000000023 -566.761491731621 -0.000000000008 -566.761491732 17 5.643133705346e+02 -2.537900163353e+03 8.006887975174e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29192802. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29185138. 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= 6.07D-15 1.85D-09 XBig12= 2.30D+02 9.75D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 1.10D+02 2.54D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 6.55D-01 1.51D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 1.08D-03 6.15D-03. 42 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 5.76D-07 1.10D-04. 12 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 2.73D-11 7.39D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 2.24D-15 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.98D-15 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.731 0.000 88.820 0.000 0.000 49.678 229.084 0.000 179.465 -0.005 0.002 78.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471.500S 2018-01-23T22:00:21.000+01:00 -18.78061 -18.77804 -18.77804 -14.07883 -14.07883 -10.07817 -10.05122 -10.05120 -9.97344 -9.94438 -9.94424 -1.01865 -0.99014 -0.98889 -0.90513 -0.86884 -0.83175 -0.68352 -0.63510 -0.62303 -0.57532 -0.54948 -0.53878 -0.48191 -0.45516 -0.45490 -0.42366 -0.41209 -0.39786 -0.39369 -0.38422 -0.37657 -0.35179 -0.31787 -0.28823 -0.27454 -0.27119 -0.27069 -0.26128 -0.23338 -0.10153 -0.06764 -0.01806 0.03560 0.05888 0.06441 0.07230 0.09174 0.09861 0.11739 0.11785 0.14612 0.15269 0.17157 0.17785 0.19646 0.20143 0.21511 0.25281 0.25601 0.26229 0.27546 0.27956 0.29146 0.29556 0.30854 0.31935 0.34573 0.34846 0.35170 0.39808 0.40773 0.42944 0.43060 0.44548 0.45116 0.45534 0.47420 0.48737 0.55646 0.55836 0.56476 0.60213 0.67575 0.67963 0.72478 0.74522 0.74939 0.77674 0.78116 0.78577 0.80589 0.84907 0.85913 0.87782 0.88758 0.89953 0.96622 0.97501 0.98895 1.05116 1.10451 1.15077 1.15512 1.18101 1.25372 1.30485 1.35417 1.60473 1.63503 1.70690 22.27624 22.37675 22.47787 22.50875 22.58490 22.61110 31.41028 31.43664 41.49947 41.50781 41.54058 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 N N C C C C C C H H H H H H -0.222882 -0.222882 -0.221777 -0.382232 -0.382231 -0.038113 -0.476639 -0.476594 0.182479 0.182479 0.174891 0.285204 0.285205 0.285203 0.285205 0.371343 0.371343 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.222882 -0.222882 -0.221777 -0.010890 -0.010888 -0.038113 0.093770 0.093814 0.182479 0.182479 0.174891 0.00000 5.14736064e-01 -1.98883441e-06 3.05420572e-04 1.15731435e+02 -7.75161674e-07 8.88204197e+01 -4.37059568e-04 2.63551530e-04 4.96777455e+01 -3.9121 0.0001 0.0005 0.0011 10.1251 12.1167 59.0530 147.0123 162.7183 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 59.0528 147.0076 162.7137 247.4021 252.1782 279.9178 340.1892 360.6182 407.2074 489.0907 586.6792 627.3887 652.8700 669.5104 700.2146 704.4177 751.9545 777.7729 800.7626 819.9716 881.5545 970.7346 987.6771 997.2283 1076.5585 1103.9054 1139.2020 1191.0135 1231.7393 1275.9142 1356.8927 1371.5322 1379.1466 1380.2235 1412.2714 1437.5317 1625.0213 1647.9892 1675.5728 3108.4374 3112.0894 3219.7863 3236.9621 3525.9734 3527.6843 6.2412 5.9595 12.3361 2.0903 3.9540 4.7796 8.1441 12.9503 11.6201 9.5236 10.1528 4.5038 2.1598 2.4972 6.3501 6.6447 1.9156 1.7159 1.0335 9.4094 1.6472 6.4899 1.1632 3.5104 1.1448 1.3324 3.4560 1.3151 3.6837 5.4607 2.2202 1.7135 3.6453 4.6860 1.0879 1.3529 6.9343 8.4120 5.3452 1.0493 1.0612 1.1193 1.1174 1.0759 1.0784 0.0128 0.0759 0.1924 0.0754 0.1481 0.2206 0.5553 0.9923 1.1352 1.3422 2.0589 1.0445 0.5424 0.6595 1.8344 1.9426 0.6382 0.6116 0.3904 3.7274 0.7542 3.6032 0.6686 2.0568 0.7817 0.9566 2.6426 1.0991 3.2928 5.2377 2.4084 1.8991 4.0852 5.2596 1.2784 1.6472 10.7888 13.4605 8.8418 5.9738 6.0558 6.8366 6.8984 7.8813 7.9071 2.9656 0.0000 10.7573 0.0000 2.3361 0.3368 39.0057 26.4756 6.5992 24.4509 1.7819 0.9526 0.0000 25.7862 6.5793 0.0028 0.0000 215.1800 2.2311 34.3663 0.2883 37.0700 0.0000 10.2636 2.4672 9.9508 4.5354 0.0000 78.1218 123.6761 276.7586 8.9664 184.3288 162.6994 17.9871 0.5466 438.5331 38.2975 618.3922 4.4672 0.4436 0.0000 0.0005 97.6291 45.1385 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.26 0.00 0.00 0.26 0.00 0.00 -0.24 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.14 0.00 -0.26 -0.14 0.00 -0.26 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.09 0.24 0.00 -0.30 0.24 0.00 -0.30 -0.24 0.00 -0.30 -0.24 0.00 -0.30 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.38 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.56 0.00 0.00 -0.56 0.00 0.00 0.30 0.00 0.00 0.30 0.00 0.00 0.48 0.00 0.00 -0.43 0.00 0.00 -0.43 0.00 0.00 -0.09 -0.06 0.00 -0.01 0.06 0.00 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