Gaussian 09 GINC-KIMIK2031 CBGUSER 000187877 EM64L-G09RevD.01 26-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.08709999999996 0 1 AuxInfo=1/0/N:6,7,9,10,5,8,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:17OO1N2N2C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s3;s6s8;s7s8;s1s2s5;s6;s7;s9;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4441.inp" -scrdir="/scratch/" chk=000187877.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 000187877 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 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 16 11 4 8 17 6 7 11 9 12 10 13 9 10 14 15 1.3811 0.9952 1.2106 1.2422 1.4474 1.0397 1.4062 1.4045 1.4748 1.3932 1.0951 1.3938 1.0949 1.4062 1.4058 1.0895 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 3 6 6 7 5 5 9 5 5 10 3 3 9 6 6 8 7 7 8 1 1 2 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 8 17 7 11 11 9 12 12 10 13 13 9 10 10 8 14 14 8 15 15 2 5 5 112.0204 119.5136 113.5131 120.4018 118.1925 121.4055 120.0505 119.5034 120.4458 120.0277 119.5258 120.4463 119.1379 119.155 121.2698 119.1036 120.4385 120.4579 119.1443 120.4231 120.4326 118.9966 111.617 129.3865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 4 4 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 13 13 3 3 10 10 3 3 9 9 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 4 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 2 5 17 9 10 9 12 9 12 10 13 10 13 1 2 1 2 8 14 8 14 8 15 8 15 6 14 6 14 7 15 7 15 -0.0477 179.9809 -179.982 93.755 -93.7347 0.1183 -179.7216 179.9755 0.1356 -0.1198 179.7234 -179.9723 -0.1291 -179.9871 0.0453 -0.1314 179.9009 0.2067 -179.8243 -179.9549 0.0141 -0.2039 179.8246 179.9544 -0.0171 171.8067 -8.1623 -0.5399 179.4911 -171.8066 8.1649 0.5386 -179.4899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 102 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= 2882 LenP2D= 10487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.96D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00413 0.01086 0.01675 0.01759 0.01941 0.01985 0.02021 0.02068 0.02081 0.02098 0.02112 0.02257 0.04835 0.07496 0.15159 0.15571 0.15858 0.15983 0.16006 0.19521 0.21494 0.21765 0.22339 0.23544 0.24202 0.24889 0.25220 0.27317 0.34090 0.34233 0.34532 0.34871 0.35054 0.39562 0.41065 0.41858 0.42286 0.44526 0.44990 0.45126 0.47083 0.48287 0.50471 0.68190 0.84874 RFO step: Lambda=-1.94906196D-06. 1 2 3 0.00182192 0.00001337 0.00000000 0.00000742 0.00000129 0.00000129 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 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 2.65150 1.87985 2.37113 2.45690 2.73858 1.98700 2.68054 2.68889 2.81355 2.65844 2.06805 2.65232 2.06617 2.67844 2.68759 2.06836 2.06802 1.89975 1.99078 1.86402 2.09962 2.05757 2.12600 2.08885 2.07475 2.11959 2.09622 2.07597 2.11100 2.00333 2.17504 2.10481 2.09267 2.12488 2.06564 2.08421 2.12500 2.07398 2.12329 1.96483 2.19507 0.00058 3.14066 3.13911 -3.13630 0.00730 -0.00078 3.14108 3.13921 -0.00211 0.00063 3.14064 -3.13929 0.00071 -3.14127 -0.00127 -0.00131 3.13870 0.00101 -3.14114 -3.14086 0.00017 -0.00070 -3.14151 -3.14067 0.00170 -3.14076 0.00137 -0.00109 3.14104 3.14041 -0.00194 0.00093 -3.14142 0.00013 -0.00014 -0.00015 -0.00040 0.00013 -0.00017 0.00010 0.00010 0.00003 0.00021 0.00000 0.00026 -0.00005 0.00017 0.00005 0.00000 -0.00002 -0.00010 0.00069 -0.00008 -0.00006 0.00001 0.00005 0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00002 0.00013 -0.00006 -0.00007 0.00004 -0.00006 0.00001 0.00003 0.00001 -0.00005 0.00021 -0.00011 -0.00010 -0.00003 0.00004 0.00028 -0.00001 -0.00005 0.00001 0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00001 -0.00023 -0.00010 -0.00016 -0.00025 -0.00022 -0.00039 0.00022 0.00002 0.00010 0.00003 0.00000 0.00023 -0.00006 0.00030 0.00012 0.00001 0.00000 0.00017 0.00120 -0.00012 -0.00015 0.00001 0.00014 0.00004 -0.00027 0.00023 0.00006 0.00015 -0.00021 0.00011 0.00025 -0.00037 0.00022 -0.00014 -0.00008 0.00019 0.00011 -0.00031 0.00040 -0.00007 -0.00034 -0.00035 0.00017 0.00058 -0.01206 -0.01494 0.00054 0.00006 0.00152 0.00104 0.00013 0.00126 -0.00088 0.00024 -0.00181 -0.00128 -0.00082 -0.00029 -0.00166 -0.00109 -0.00117 -0.00060 0.00031 -0.00041 -0.00083 -0.00155 -0.00063 -0.00118 0.00213 0.00157 0.00160 0.00230 -0.00144 -0.00074 0.00046 -0.00016 -0.00020 -0.00057 -0.00007 0.00005 0.00002 0.00011 0.00015 0.00028 0.00000 0.00020 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00052 0.00044 -0.00022 -0.00004 -0.00007 0.00011 0.00009 0.00013 -0.00022 0.00001 -0.00014 0.00013 0.00041 -0.00059 0.00018 -0.00017 -0.00009 0.00027 -0.00007 -0.00005 0.00012 0.00048 -0.00039 -0.00009 -0.00043 0.00057 0.00206 0.00502 0.00524 -0.00010 0.00013 0.00001 0.00024 -0.00025 -0.00038 -0.00036 -0.00049 0.00051 0.00156 0.00062 0.00166 0.00052 0.00040 0.00028 0.00016 0.00018 0.00012 0.00031 0.00025 -0.00039 -0.00027 -0.00060 -0.00048 0.00001 0.00007 0.00024 0.00031 0.00023 -0.00026 -0.00035 -0.00082 -0.00029 -0.00034 0.00024 0.00014 0.00025 0.00030 0.00000 0.00043 -0.00010 0.00031 0.00009 0.00002 0.00001 -0.00035 0.00164 -0.00034 -0.00019 -0.00006 0.00025 0.00013 -0.00014 0.00001 0.00007 0.00002 -0.00008 0.00052 -0.00033 -0.00018 0.00005 -0.00023 0.00018 0.00012 0.00006 -0.00019 0.00088 -0.00046 -0.00043 -0.00078 0.00073 0.00263 -0.00704 -0.00970 0.00044 0.00020 0.00153 0.00128 -0.00012 0.00087 -0.00124 -0.00025 -0.00131 0.00028 -0.00021 0.00138 -0.00114 -0.00069 -0.00089 -0.00043 0.00049 -0.00029 -0.00052 -0.00131 -0.00101 -0.00145 0.00153 0.00109 0.00161 0.00237 -0.00120 -0.00044 2.65173 1.87959 2.37078 2.45608 2.73829 1.98666 2.68077 2.68902 2.81380 2.65874 2.06805 2.65274 2.06607 2.67875 2.68768 2.06838 2.06803 1.89940 1.99242 1.86368 2.09944 2.05750 2.12624 2.08898 2.07461 2.11960 2.09629 2.07599 2.11091 2.00385 2.17471 2.10463 2.09272 2.12465 2.06582 2.08433 2.12507 2.07379 2.12417 1.96437 2.19464 -0.00020 3.14139 -3.14144 3.13984 -0.00240 -0.00034 3.14128 3.14073 -0.00083 0.00052 3.14151 -3.14054 0.00046 3.14061 -0.00099 -0.00151 3.14008 -0.00013 3.14136 3.14144 -0.00026 -0.00021 3.14138 -3.14120 0.00039 3.14141 -0.00009 0.00044 -3.14106 -3.14117 0.00042 -0.00026 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000686 0.000123 0.008298 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.235241e-06 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 3 4 5 5 5 6 6 7 7 8 8 9 10 11 16 11 4 8 17 6 7 11 9 12 10 13 9 10 14 15 1.4031 0.9948 1.2547 1.3001 1.4492 1.0515 1.4185 1.4229 1.4889 1.4068 1.0944 1.4035 1.0934 1.4174 1.4222 1.0945 1.0943 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 11 4 3 6 6 7 5 5 9 5 5 10 3 3 9 6 6 8 7 7 8 1 1 2 1 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 16 8 17 7 11 11 9 12 12 10 13 13 9 10 10 8 14 14 8 15 15 2 5 5 108.8475 114.0634 106.8002 120.2996 117.8898 121.8106 119.682 118.8743 121.4437 120.1043 118.9445 120.9511 114.7825 124.6209 120.5965 119.9013 121.7464 118.3523 119.4162 121.7537 118.8301 121.6554 112.5766 125.768 -DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 16 16 8 4 4 7 7 11 11 6 6 11 11 6 6 7 7 5 5 12 12 5 5 13 13 3 3 10 10 3 3 9 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 11 11 4 8 8 6 6 6 6 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 2 5 17 9 10 9 12 9 12 10 13 10 13 1 2 1 2 8 14 8 14 8 15 8 15 6 14 6 14 7 15 7 0.0332 179.9465 -180.1424 180.3031 0.4182 -0.0449 179.9706 179.8634 -0.1211 0.0363 179.9454 -179.8684 0.0408 180.0184 -0.0726 -0.0748 179.8342 0.0578 180.0259 180.0419 0.01 -0.0401 180.0047 -179.9474 0.0974 180.0475 0.0783 -0.0625 -180.0317 -180.0679 -0.1114 0.0534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:6,7,9,10,5,8,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:17OO1N2N2C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s3;s6s8;s7s8;s1s2s5;s6;s7;s9;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.234714 0.000000 6.358885 6.512883 0.000000 7.131808 7.289352 1.242192 0.000000 2.362940 2.430325 4.221518 5.025242 0.000000 3.657752 2.923166 3.728632 4.505097 1.406193 0.000000 2.716857 3.661334 3.729439 4.505778 1.404488 2.439035 0.000000 4.954960 5.095809 1.447388 2.325813 2.781354 2.413327 2.414074 0.000000 4.787756 4.313945 2.460552 3.221906 2.424973 1.393202 2.814622 1.406186 0.000000 4.110670 4.847233 2.460466 3.221721 2.423765 2.813618 1.393838 1.405834 2.450712 0.000000 1.381124 1.210567 5.694900 6.484571 1.474844 2.472271 2.511281 4.255811 3.758004 3.784017 0.000000 4.018732 2.627451 4.618880 5.343202 2.166405 1.095082 3.426438 3.412986 2.164811 3.908570 2.664926 0.000000 2.351139 3.940075 4.619255 5.343397 2.164960 3.426695 1.094895 3.413339 3.909395 2.165232 2.729813 4.322348 0.000000 5.765125 4.994721 2.687472 3.275500 3.416100 2.160123 3.904126 2.172028 1.089538 3.436475 4.631337 2.500085 4.998919 0.000000 4.752093 5.795550 2.686989 3.274839 3.414591 3.903006 2.160438 2.171348 3.436251 1.089425 4.668723 4.997980 2.500324 4.334096 0.000000 0.995215 2.345057 7.333830 8.104753 3.246560 4.435703 3.711855 5.919724 5.656068 5.105693 1.982087 4.614616 3.294267 6.584528 5.734332 0.000000 8.104877 8.267972 1.911644 1.039651 5.999260 5.442319 5.443184 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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 1.13229 0.85947 0.94716 0.88025 1.05105 1.14877 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-0.9555 -0.1629 8.0757 0.8468 -8.9225 7.2591 -0.9555 -0.1629 39.7781 2.1497 -4.8551 12.9222 -34.7035 -1.1157 -15.3626 1.2120 -1.2926 0.4689 -1520.9989 -365.1889 -92.3791 150.7072 -16.2726 -1.7118 0.4773 -30.6728 0.9781 -421.3469 -411.6576 -88.3945 -2.5019 -7.6983 -3.7539 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:6,7,9,10,5,8,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:17OO1N2N2C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s3;s6s8;s7s8;s1s2s5;s6;s7;s9;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.321860 0.000000 6.471733 6.518723 0.000000 6.963973 7.384180 1.300136 0.000000 2.406138 2.444380 4.261255 4.994686 0.000000 3.706867 2.895401 3.722806 4.749208 1.418480 0.000000 2.778918 3.714195 3.800894 4.187590 1.422898 2.464412 0.000000 5.036649 5.121025 1.449196 2.308037 2.815767 2.444578 2.439964 0.000000 4.848921 4.300990 2.414770 3.569761 2.442828 1.406784 2.832989 1.417371 0.000000 4.182462 4.890687 2.542598 2.787405 2.449077 2.842556 1.403546 1.422209 2.466507 0.000000 1.403115 1.254747 5.747965 6.466854 1.488866 2.490905 2.544551 4.304115 3.787730 3.824343 0.000000 4.046884 2.559399 4.601181 5.719261 2.170006 1.094363 3.447251 3.446872 2.186984 3.936597 2.667469 0.000000 2.405332 4.008114 4.711614 4.886348 2.173925 3.446101 1.093370 3.440389 3.926095 2.178051 2.754172 4.334921 0.000000 5.840112 4.991790 2.568920 3.859312 3.448023 2.190290 3.926942 2.163421 1.094531 3.444709 4.679284 2.553571 5.020212 0.000000 4.847812 5.864025 2.783115 2.491518 3.453295 3.936488 2.187282 2.172856 3.447174 1.094349 4.727531 5.030687 2.541806 4.328682 0.000000 0.994773 2.386342 7.425607 7.951474 3.261408 4.443337 3.770303 5.982516 5.683333 5.173552 1.964719 4.590250 3.367695 6.622495 5.838661 0.000000 8.000152 8.320888 1.893730 1.051476 5.970862 5.591134 5.228160 3.200941 4.308064 3.832153 7.453871 6.493637 5.937553 4.371254 3.516157 8.984548 0.000000 3.4397016 0.5726040 0.4908870 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 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 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 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= 2880 LenP2D= 10471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.28D-04 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= 118 119 119 119 119 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -529.384559078443 -528.732980264740 0.651578813703 -529.297970270991 -0.564990006251 -529.543122835457 -0.245152564466 -529.563847205677 -0.020724370220 -529.571021930692 -0.007174725015 -529.572090510651 -0.001068579960 -529.572805990246 -0.000715479594 -529.573049814292 -0.000243824046 -529.573091233528 -0.000041419237 -529.573092828775 -0.000001595246 -529.573074417877 0.000018410898 -529.573074420758 -0.000000002882 -529.573074559187 -0.000000138429 -529.573074615864 -0.000000056677 -529.573074628184 -0.000000012320 -529.573074628229 -0.000000000046 -529.573074628267 -0.000000000038 -529.573074628273 -0.000000000005 -529.573074628281 -0.000000000008 -529.573074628 20 5.276734761208e+02 -2.330676598460e+03 7.269677526013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185962. 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. 7.42317169e-01 -5.13772186e-01 -1.25453803e-01 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 -0.004742492 -0.031085865 0.000162043 -0.031665448 0.064993510 0.000654301 -0.024566112 0.000064509 -0.046050062 0.014459569 0.000088901 0.058636420 -0.008259718 0.004380982 -0.000017956 -0.004221489 0.008823333 0.000694924 -0.004222791 -0.011059187 0.000793093 0.015748939 -0.000124852 0.000361310 0.004633664 0.006061226 -0.000593433 0.004400946 -0.005445542 -0.000552046 0.023061159 -0.041857810 -0.000834243 -0.000965983 -0.000727414 0.000472749 0.000303801 0.001731834 0.000438353 0.002613289 0.002270545 -0.000720431 0.002546681 -0.002406256 -0.000702848 0.003593038 0.004411928 -0.000039552 0.007282947 -0.000119842 -0.012702622 0.064993510 0.017617716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -529.590605499795 -529.592154233323 -0.001548733528 -529.592358602383 -0.000204369059 -529.592450160597 -0.000091558215 -529.592482818238 -0.000032657641 -529.592523231389 -0.000040413150 -529.592523258370 -0.000000026982 -529.592523306312 -0.000000047942 -529.592523339089 -0.000000032777 -529.592523348454 -0.000000009366 -529.592523348830 -0.000000000375 -529.592523348864 -0.000000000035 -529.592523348876 -0.000000000011 -529.592523348873 0.000000000002 -529.592523349 14 5.271813160558e+02 -2.320251021811e+03 7.220670825882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29185363. 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. (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 -18.820777 -18.775708 -14.066858 -14.049958 -10.048998 -9.959219 -9.948739 -9.934309 -9.933942 -9.932848 -9.930221 -1.026077 -0.956188 -0.945215 -0.809264 -0.737694 -0.703722 -0.661798 -0.591985 -0.574627 -0.537644 -0.495213 -0.456033 -0.441795 -0.416980 -0.410869 -0.410285 -0.399851 -0.384333 -0.370593 -0.353965 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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 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 1.13236 0.85938 0.95272 0.89210 1.05602 1.12227 1.26780 0.27776 0.35865 0.51844 1.13254 0.85915 0.97676 0.85716 1.21560 1.13799 1.01807 0.35539 0.31447 0.37639 1.16008 0.82990 0.91938 0.81573 0.94877 1.10958 0.74817 0.13208 0.14391 0.26681 1.16008 0.83014 0.91397 0.90649 0.96315 1.07607 0.77099 0.12168 0.26879 0.28669 1.17436 0.81397 0.75874 0.44587 0.88340 0.93443 0.78761 -0.07402 -0.21780 0.23302 1.17440 0.81402 0.75528 0.56627 0.93290 0.94046 0.73304 0.08148 0.12155 0.21622 1.17440 0.81400 0.75451 0.57671 0.92839 0.94491 0.73196 0.02155 0.13878 0.22080 1.17445 0.81399 0.77496 0.37204 0.83925 0.93930 0.78396 0.00989 -0.06629 0.22237 1.17441 0.81403 0.75791 0.55572 0.92982 0.94112 0.73440 0.04297 0.13615 0.22445 1.17438 0.81405 0.75447 0.54944 0.93263 0.94198 0.73863 0.01781 0.12044 0.21673 1.17464 0.81388 0.80777 0.23156 0.92342 0.79214 0.72559 0.13984 0.09511 0.17691 0.50940 0.21306 0.51046 0.21121 0.51004 0.22830 0.50743 0.21103 0.47134 0.14037 0.50581 0.23053 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 -0.437503 -0.243516 -0.074411 -0.298047 0.260421 -0.335620 -0.306032 0.136075 -0.310982 -0.260550 0.119143 0.277546 0.278324 0.261659 0.281534 0.388295 0.263667 0.00000 1.77912418e-01 -4.35349421e-01 3.01679714e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4522 -1.1065 0.0767 1.1978 -56.1450 -61.9173 -64.7336 7.5397 -0.2274 -0.0318 4.7870 -0.9853 -3.8017 7.5397 -0.2274 -0.0318 15.9552 6.1709 -3.4393 -2.2020 -38.4106 1.8567 -2.2034 0.4242 -1.3822 -0.8889 -1647.4351 -405.4605 -67.5744 157.8180 -23.1821 23.2026 8.5110 -26.4932 12.4632 -473.9420 -366.9199 -90.9746 9.2256 -10.7830 2.2136 0 -529.5925233 3.933E-9 1.77E-4 3.5590073,-0.7325699,-2.8264373,5.6056197,-0.169033,-0.0236557 C01 [X(C7H6N2O2)] 0.1779124 -0.4353494 0.030168 @ -0.000035887 -0.000231753 -0.000022879 0.000196352 -0.000048491 -0.000053408 0.000181405 -0.000775167 -0.000175838 0.000172853 0.000471240 -0.000119032 -0.000170628 -0.000033562 -0.000005143 -0.000102960 0.000102161 -0.000026537 -0.000174695 -0.000093497 0.000088384 0.000038516 0.000256689 0.000274754 0.000075855 0.000051856 -0.000065950 0.000191657 -0.000073935 -0.000139286 -0.000326605 0.000240969 0.000071983 -0.000018126 -0.000011309 0.000030301 0.000025241 0.000039501 -0.000031931 -0.000032456 0.000017342 0.000004892 0.000013267 0.000037916 0.000029141 0.000140933 0.000043174 -0.000002552 -0.000174720 0.000006866 0.000143102 144.08709999999996 AuxInfo=1/0/N:6,7,9,10,5,8,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:17OO1N2N2C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s3;s6s8;s7s8;s1s2s5;s6;s7;s9;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000187877 EM64L-G09RevD.01 26-Oct-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:6,7,9,10,5,8,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:17OO1N2N2C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s3;s6s8;s7s8;s1s2s5;s6;s7;s9;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5493.inp" -scrdir="/scratch/" chk=000187877-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 000187877 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| 0.000776 0.000177 0.006670 0.001859 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.400834e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 541.4100727891 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:6,7,9,10,5,8,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:17OO1N2N2C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s3;s6s8;s7s8;s1s2s5;s6;s7;s9;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.321860 0.000000 6.471734 6.518724 0.000000 6.963973 7.384181 1.300136 0.000000 2.406139 2.444381 4.261255 4.994686 0.000000 3.706867 2.895401 3.722806 4.749209 1.418480 0.000000 2.778919 3.714195 3.800895 4.187591 1.422898 2.464412 0.000000 5.036650 5.121026 1.449196 2.308037 2.815767 2.444578 2.439964 0.000000 4.848921 4.300990 2.414770 3.569762 2.442828 1.406784 2.832990 1.417371 0.000000 4.182462 4.890687 2.542598 2.787406 2.449076 2.842555 1.403545 1.422209 2.466508 0.000000 1.403115 1.254747 5.747965 6.466854 1.488866 2.490905 2.544551 4.304115 3.787731 3.824343 0.000000 4.046884 2.559399 4.601180 5.719260 2.170005 1.094363 3.447251 3.446872 2.186983 3.936596 2.667469 0.000000 2.405332 4.008115 4.711614 4.886348 2.173924 3.446101 1.093369 3.440388 3.926095 2.178050 2.754172 4.334920 0.000000 5.840113 4.991790 2.568919 3.859311 3.448023 2.190290 3.926942 2.163421 1.094530 3.444709 4.679285 2.553571 5.020212 0.000000 4.847813 5.864025 2.783115 2.491518 3.453294 3.936487 2.187282 2.172856 3.447174 1.094349 4.727531 5.030686 2.541805 4.328681 0.000000 0.994772 2.386343 7.425608 7.951474 3.261409 4.443337 3.770303 5.982517 5.683333 5.173551 1.964719 4.590250 3.367696 6.622495 5.838661 0.000000 8.000152 8.320888 1.893730 1.051476 5.970862 5.591134 5.228160 3.200940 4.308064 3.832154 7.453871 6.493637 5.937553 4.371253 3.516157 8.984548 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:6,7,9,10,5,8,11,4,3,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,11.1/rA:17OO1N2N2C3C3C3C3C3C3C3HHHHHH/rB:;;s3;;s5;s5;s3;s6s8;s7s8;s1s2s5;s6;s7;s9;s10;s1;s4;/rC:;;;;;;;;;;;;;;;;; 3.4397012 0.5726040 0.4908869 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= 2880 LenP2D= 10471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 7.28D-04 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 -529.413993581536 -529.328400469105 0.085593112431 -527.642505083471 1.685895385634 -529.382600778155 -1.740095694684 -529.588369469493 -0.205768691338 -529.586727936210 0.001641533283 -529.589588515996 -0.002860579787 -529.592365825217 -0.002777309220 -529.592481711436 -0.000115886219 -529.592483824607 -0.000002113171 -529.592484730581 -0.000000905974 -529.592523100857 -0.000038370277 -529.592520740966 0.000002359892 -529.592523415407 -0.000002674441 -529.592523505373 -0.000000089966 -529.592523514273 -0.000000008900 -529.592523518603 -0.000000004330 -529.592523518887 -0.000000000284 -529.592523518918 -0.000000000030 -529.592523518937 -0.000000000019 -529.592523519 20 5.271813299585e+02 -2.320251016995e+03 7.220670907281e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29185563. 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=29175757. 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= 5.51D+02 1.85D+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= 1.41D+02 2.88D+00. 51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 1.17D+00 1.71D-01. 51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 6.76D-04 3.40D-03. 46 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 1.93D-07 5.90D-05. 10 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 7.22D-12 3.81D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 1.05D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 262 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.729 7.883 96.559 -0.007 -0.011 37.314 352.899 44.168 229.447 -0.041 -0.089 54.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438.600S 2017-10-26T11:07:48.000+02:00 -18.82078 -18.77571 -14.06686 -14.04996 -10.04900 -9.95922 -9.94874 -9.93431 -9.93394 -9.93285 -9.93022 -1.02608 -0.95619 -0.94521 -0.80926 -0.73769 -0.70372 -0.66180 -0.59198 -0.57463 -0.53764 -0.49521 -0.45603 -0.44179 -0.41698 -0.41087 -0.41028 -0.39985 -0.38433 -0.37059 -0.35396 -0.34180 -0.33184 -0.32229 -0.28619 -0.25458 -0.24970 -0.24481 -0.19533 -0.13521 -0.08025 -0.06008 0.00220 0.03050 0.07641 0.08880 0.09446 0.13355 0.13902 0.14373 0.14817 0.15806 0.18392 0.19296 0.20920 0.24243 0.24256 0.25785 0.27101 0.28117 0.31315 0.31346 0.32495 0.33327 0.34100 0.36172 0.36692 0.37284 0.37757 0.38204 0.40588 0.41071 0.41478 0.42309 0.44998 0.46859 0.47271 0.49147 0.50294 0.52706 0.56706 0.57105 0.59633 0.60313 0.62010 0.63741 0.64715 0.67837 0.69378 0.73118 0.78158 0.78945 0.81995 0.82222 0.85170 0.89688 0.90919 0.94252 0.95337 0.98281 1.03586 1.07096 1.13001 1.15032 1.22794 1.25589 1.33548 1.39903 1.45202 1.56778 1.70948 22.23122 22.45622 22.55093 22.55217 22.62385 22.69686 22.75153 31.34995 31.50326 41.44905 41.53193 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 -0.437508 -0.243520 -0.074415 -0.298054 0.260436 -0.335633 -0.306045 0.136096 -0.310951 -0.260585 0.119148 0.277545 0.278335 0.261654 0.281536 0.388295 0.263668 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 -0.049214 -0.243520 -0.074415 -0.034387 0.260436 -0.058088 -0.027710 0.136096 -0.049297 0.020951 0.119148 0.00000 -1.81412972e-01 -4.34935985e-01 1.70572802e-04 1.73728653e+02 7.88342460e+00 9.65594877e+01 -7.30307457e-03 -1.08081315e-02 3.73142949e+01 -8.7201 -4.5020 -0.0010 -0.0007 -0.0004 4.2469 61.8342 73.5898 123.3155 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 61.8190 73.5889 123.2994 162.1576 264.0965 283.1472 323.7423 406.7995 469.2105 481.2865 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