Gaussian 09 GINC-KIMIK2079 CBGUSER 000250373 EM64L-G09RevD.01 10-Feb-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 132.07639999999998 0 1 AuxInfo=1/0/N:8,6,9,10,5,7,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:16O1O1N2NC3C3C3CC3C3HHHHHH/rB:;;s1s2;;s5;s4s6;s5;s3s5;s3s7;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15484.inp" -scrdir="/scratch/" chk=000250373.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000250373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 2 3 3 4 5 5 5 6 6 7 8 8 8 9 10 4 4 9 10 7 6 8 9 7 11 10 12 13 14 15 16 1.2193 1.219 1.3579 1.3533 1.4765 1.4006 1.4882 1.4139 1.402 1.0962 1.4118 1.0995 1.1023 1.1005 1.0989 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 1 2 6 6 8 5 5 7 4 4 6 5 5 5 12 12 13 3 3 5 3 3 7 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 2 7 7 8 9 9 7 11 11 6 10 10 12 13 14 13 14 14 5 15 15 7 16 16 118.6888 125.1838 117.5132 117.303 121.0661 117.9766 120.954 118.7609 121.3604 119.8787 119.9851 119.9778 120.0371 112.7109 111.0092 112.2692 106.9555 106.6352 106.9035 123.2414 115.6341 121.1245 121.2952 117.4744 121.2303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 1 1 2 2 8 8 9 9 6 6 6 9 9 9 6 6 8 8 5 5 11 11 4 4 6 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 5 15 7 16 6 10 6 10 7 11 7 11 12 13 14 12 13 14 3 15 3 15 4 10 4 10 3 16 3 16 0.0162 -179.9671 0.0323 -179.9614 -0.017 179.9712 179.9778 -0.034 179.4167 -0.5585 0.0693 -179.9059 157.6541 -82.3862 37.207 -23.0179 96.9418 -143.465 -0.0677 179.9147 -179.4159 0.5665 179.9635 -0.0247 -0.0609 179.9509 179.9837 -0.0228 -0.0281 179.9654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2509 LenP2D= 9272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.41D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00680 0.01535 0.01620 0.01896 0.02066 0.02096 0.02157 0.02278 0.02541 0.07152 0.07306 0.09656 0.15637 0.15853 0.15961 0.16012 0.16043 0.16278 0.20670 0.22790 0.23528 0.24494 0.25020 0.25192 0.26687 0.32781 0.33399 0.33631 0.33739 0.33886 0.34397 0.34651 0.35395 0.40559 0.43569 0.44031 0.50756 0.51807 0.56978 0.65881 0.95571 RFO step: Lambda=-1.56191947D-07. 1 2 0.00090604 0.00000074 0.00000078 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 2.44050 2.43699 2.58408 2.57232 2.80507 2.67510 2.86126 2.68636 2.66164 2.06802 2.67279 2.08427 2.08909 2.08876 2.07258 2.06608 2.05425 2.17042 2.05647 2.05630 2.12362 2.03990 2.11966 2.06819 2.12886 2.08614 2.08205 2.09065 2.11048 1.94297 1.94020 1.94131 1.88238 1.88316 1.87078 2.17744 2.01298 2.09277 2.11611 2.05696 2.11011 -0.00078 3.14118 0.00043 3.14121 0.00202 -3.13896 -3.13983 0.00237 3.13991 -0.00138 -0.00033 3.14157 3.12951 -1.05461 1.02869 -0.01351 2.08557 -2.11433 0.00074 -3.14124 -3.13950 0.00170 -3.14094 0.00003 0.00035 3.14132 3.14090 0.00014 -0.00008 -3.14083 -0.00007 0.00001 -0.00008 0.00015 0.00000 -0.00009 0.00001 0.00008 0.00008 -0.00001 -0.00010 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00007 0.00001 -0.00008 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00004 -0.00011 0.00030 -0.00005 -0.00010 0.00000 0.00000 0.00004 -0.00007 -0.00027 -0.00003 -0.00012 -0.00011 0.00005 0.00001 -0.00007 -0.00012 0.00006 0.00006 0.00011 0.00016 -0.00027 -0.00024 0.00022 0.00002 -0.00009 -0.00016 0.00025 0.00011 -0.00008 -0.00015 0.00007 -0.00019 0.00025 0.00000 -0.00006 0.00006 -0.00010 -0.00012 0.00023 0.00009 0.00012 0.00001 -0.00017 -0.00025 -0.00015 -0.00012 -0.00002 0.00045 0.00053 0.00014 0.00023 -0.00253 -0.00242 -0.00226 -0.00221 -0.00210 -0.00194 -0.00017 -0.00020 -0.00048 -0.00050 0.00005 -0.00006 -0.00003 -0.00014 -0.00013 0.00005 -0.00002 0.00016 -0.00008 -0.00001 -0.00011 0.00017 0.00020 -0.00016 0.00005 0.00024 0.00019 0.00002 -0.00014 0.00005 -0.00003 0.00006 -0.00001 -0.00003 -0.00006 0.00014 -0.00006 -0.00009 0.00031 -0.00008 -0.00023 0.00003 0.00011 -0.00014 -0.00008 0.00006 0.00002 -0.00012 0.00021 -0.00014 0.00007 -0.00009 0.00009 0.00009 0.00005 -0.00014 0.00001 -0.00008 0.00007 0.00079 0.00007 -0.00061 0.00057 0.00007 -0.00001 0.00004 -0.00004 0.00043 0.00019 0.00034 0.00010 0.00025 0.00039 0.00055 0.00034 0.00049 0.00064 -0.00066 0.00010 -0.00076 0.00000 -0.00028 -0.00020 -0.00004 0.00004 0.00042 -0.00080 0.00034 -0.00088 -0.00012 0.00003 -0.00022 0.00047 0.00015 -0.00026 0.00005 0.00024 0.00023 -0.00005 -0.00040 0.00002 -0.00015 -0.00004 0.00004 -0.00002 -0.00013 0.00002 0.00001 -0.00003 0.00043 0.00008 -0.00051 -0.00021 0.00032 -0.00011 -0.00017 -0.00010 0.00027 -0.00001 0.00013 -0.00029 0.00014 -0.00029 0.00033 0.00009 0.00000 -0.00008 -0.00009 -0.00020 0.00030 0.00089 0.00018 -0.00060 0.00041 -0.00019 -0.00016 -0.00008 -0.00006 0.00088 0.00072 0.00048 0.00033 -0.00228 -0.00203 -0.00171 -0.00187 -0.00161 -0.00130 -0.00084 -0.00010 -0.00123 -0.00050 -0.00023 -0.00026 -0.00008 -0.00010 0.00029 -0.00075 0.00031 -0.00072 2.44038 2.43702 2.58386 2.57279 2.80522 2.67484 2.86132 2.68660 2.66187 2.06797 2.67238 2.08429 2.08894 2.08872 2.07262 2.06606 2.05412 2.17044 2.05648 2.05627 2.12405 2.03998 2.11916 2.06797 2.12919 2.08602 2.08188 2.09055 2.11075 1.94296 1.94034 1.94102 1.88252 1.88287 1.87111 2.17753 2.01298 2.09268 2.11602 2.05676 2.11041 0.00011 3.14136 -0.00017 -3.14157 0.00184 -3.13912 -3.13991 0.00231 3.14079 -0.00065 0.00015 -3.14128 3.12722 -1.05663 1.02697 -0.01537 2.08396 -2.11562 -0.00010 -3.14134 -3.14074 0.00121 -3.14117 -0.00022 0.00027 3.14122 3.14118 -0.00061 0.00023 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000035 0.004447 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.390328e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 5 5 5 6 6 7 8 8 8 9 10 4 4 9 10 7 6 8 9 7 11 10 12 13 14 15 16 1.2915 1.2896 1.3674 1.3612 1.4844 1.4156 1.5141 1.4216 1.4085 1.0943 1.4144 1.1029 1.1055 1.1053 1.0968 1.0933 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 1 1 2 6 6 8 5 5 7 4 4 6 5 5 5 12 12 13 3 3 5 3 3 7 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 2 7 7 8 9 9 7 11 11 6 10 10 12 13 14 13 14 14 5 15 15 7 16 16 117.6999 124.3557 117.8271 117.8172 121.6746 116.8777 121.4476 118.4983 121.9749 119.5268 119.2926 119.7855 120.9219 111.3241 111.1654 111.229 107.8525 107.8973 107.1879 124.7581 115.3352 119.9067 121.2441 117.8553 120.9006 -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 = -0.0001|-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|-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 10 10 9 9 1 1 2 2 8 8 9 9 6 6 6 9 9 9 6 6 8 8 5 5 11 11 4 4 6 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 9 9 10 10 7 7 7 7 6 6 6 6 8 8 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 5 15 7 16 6 10 6 10 7 11 7 11 12 13 14 12 13 14 3 15 3 15 4 10 4 10 3 16 3 -0.0448 179.9763 0.0246 -180.0219 0.1159 -179.8492 -179.899 0.1359 179.9033 -0.0788 -0.0189 -180.001 179.3075 -60.4245 58.9393 -0.7738 119.4942 -121.142 0.0421 -179.9799 -179.8803 0.0977 -179.9628 0.0019 0.0198 179.9845 179.96 0.008 -0.0045 -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 0 132.07639999999998 AuxInfo=1/0/N:8,6,9,10,5,7,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:16O1O1N2NC3C3C3CC3C3HHHHHH/rB:;;s1s2;;s5;s4s6;s5;s3s5;s3s7;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.164594 0.000000 4.716833 4.097505 0.000000 1.219316 1.218976 3.750659 0.000000 4.141986 4.717327 2.438812 3.768405 0.000000 2.743632 3.572919 2.817100 2.492898 1.400615 0.000000 2.308681 2.305861 2.410254 1.476475 2.411815 1.401970 0.000000 5.119962 6.062237 3.790197 5.008400 1.488235 2.515517 3.788448 0.000000 4.915860 4.877682 1.357895 4.214602 1.413883 2.412209 2.738518 2.525568 0.000000 3.584122 2.744599 1.353260 2.501246 2.782579 2.437254 1.411797 4.270067 2.332266 0.000000 2.442290 3.913022 3.913086 2.705961 2.182068 1.096197 2.167571 2.759952 3.422402 3.430489 0.000000 6.091158 6.858035 4.031303 5.875789 2.164987 3.415347 4.558755 1.099476 2.684120 4.783990 3.786725 0.000000 5.429795 6.460047 4.323828 5.394494 2.146196 2.993869 4.252618 1.102288 3.105832 4.774901 3.099258 1.769395 0.000000 4.999507 6.242310 4.543505 5.108893 2.160387 2.727056 4.091035 1.100502 3.379628 4.817527 2.591452 1.764293 1.769625 0.000000 6.003044 5.940615 2.083906 5.312077 2.193852 3.421458 3.836551 2.767830 1.098929 3.302771 4.354925 2.495977 3.283658 3.721951 0.000000 3.949327 2.471340 2.102788 2.741647 3.884366 3.443420 2.195644 5.371485 3.319936 1.101993 4.351106 5.858399 5.855560 5.904741 4.182358 0.000000 2.6984157 0.9780793 0.7211154 -9.96873 -9.96483 -9.95616 -9.95369 -9.91861 -1.18549 -1.01548 -0.90236 -0.79500 -0.76525 -0.66960 -0.66559 -0.59443 -0.55109 -0.51548 -0.51005 -0.48594 -0.47972 -0.45045 -0.41268 -0.40936 -0.38944 -0.37320 -0.37141 -0.36022 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-0.13767 -0.15452 -0.11575 -0.09374 -0.05259 -0.07474 0.00537 -0.06871 -0.12194 0.02603 0.00107 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13260 0.85893 0.98259 0.90825 1.35970 0.94548 1.04382 0.42078 0.17602 0.35253 1.13261 0.85892 0.98319 0.91157 1.17980 1.12738 1.03976 0.31052 0.28388 0.34920 1.15977 0.83032 0.89364 0.73543 0.94291 1.16978 0.80992 -0.10409 0.25764 0.28468 1.15949 0.83052 0.90127 0.56052 1.02835 0.97259 0.98544 0.17978 0.04287 0.29175 1.17439 0.81401 0.76324 0.35801 0.92142 0.92347 0.74958 -0.20716 -0.17812 0.21581 1.17437 0.81399 0.75709 0.55293 0.92670 0.96054 0.73757 0.05977 0.20911 0.20267 1.17436 0.81396 0.77029 0.33913 0.79941 0.95131 0.84067 -0.04474 -0.19639 0.23376 1.17414 0.81433 0.72306 0.73507 0.90764 0.91211 0.93548 0.17866 0.19499 0.22790 1.17443 0.81406 0.76711 0.54562 0.93950 0.90015 0.74252 0.20858 0.16241 0.20889 1.17440 0.81408 0.76629 0.54544 0.90667 0.94092 0.74243 0.14541 0.17578 0.19334 0.50574 0.19922 0.50995 0.25468 0.50678 0.24365 0.50917 0.25097 0.51401 0.22366 0.50512 0.20434 -4.4046 -1.8358 -0.0510 4.7722 -61.1836 -61.4282 -57.1894 6.9413 0.1297 0.0637 -1.2499 -1.4944 2.7443 6.9413 0.1297 0.0637 -45.6400 -9.2366 -1.0604 3.1083 0.8688 0.0756 9.5816 0.0747 0.2619 -0.4169 -1337.8488 -560.6499 -61.7524 -21.5923 -1.6595 26.5580 -1.7513 3.3137 1.9646 -323.6245 -222.9756 -99.5905 2.0110 0.3029 -6.2496 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,6,9,10,5,7,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:16O1O1N2NC3C3C3CC3C3HHHHHH/rB:;;s1s2;;s5;s4s6;s5;s3s5;s3s7;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.282688 0.000000 4.796680 4.151325 0.000000 1.291457 1.289599 3.765583 0.000000 4.192358 4.804355 2.471273 3.787055 0.000000 2.777703 3.648863 2.844541 2.496603 1.415602 0.000000 2.379280 2.377607 2.418800 1.484377 2.427013 1.408477 0.000000 5.182010 6.179759 3.844428 5.055397 1.514115 2.558795 3.833084 0.000000 4.966545 4.933784 1.367434 4.214549 1.421562 2.417499 2.730471 2.561110 0.000000 3.660377 2.790125 1.361215 2.507924 2.810880 2.455942 1.414379 4.324019 2.335222 0.000000 2.434889 3.975277 3.938258 2.695894 2.200509 1.094349 2.168103 2.813328 3.432444 3.441401 0.000000 6.190945 6.977720 4.030713 5.936331 2.173384 3.471335 4.600331 1.102948 2.663349 4.808730 3.878507 0.000000 5.249333 6.455913 4.494375 5.283344 2.173338 2.888886 4.205841 1.105499 3.288360 4.846610 2.886104 1.784999 0.000000 5.236270 6.449617 4.503389 5.274966 2.174004 2.880163 4.201524 1.105327 3.298351 4.849627 2.868632 1.785368 1.779342 0.000000 6.048871 5.994021 2.087172 5.310198 2.185964 3.420924 3.826549 2.779337 1.096762 3.304995 4.360859 2.420614 3.541043 3.556200 0.000000 4.015601 2.482011 2.106892 2.735724 3.904157 3.448929 2.187258 5.417042 3.321058 1.093321 4.345717 5.875643 5.921601 5.925202 4.187035 0.000000 2.6032225 0.9572877 0.7030159 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2505 LenP2D= 9243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.44D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -491.213073922786 -491.305637985336 -0.092564062550 -491.449286743796 -0.143648758460 -491.464847766666 -0.015561022870 -491.472005016844 -0.007157250178 -491.473513142245 -0.001508125401 -491.473576822994 -0.000063680749 -491.473641811318 -0.000064988325 -491.473645809239 -0.000003997920 -491.473646759908 -0.000000950669 -491.473620896321 0.000025863587 -491.473620989113 -0.000000092792 -491.473620945500 0.000000043613 -491.473620989839 -0.000000044339 -491.473621000448 -0.000000010609 -491.473621000646 -0.000000000198 -491.473621000667 -0.000000000021 -491.473621000676 -0.000000000008 -491.473621001 18 4.899309292841e+02 -2.139178256871e+03 6.622222669292e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21034215. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73290887e+00 -7.22274124e-01 -2.00692225e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.019332160 -0.095872256 0.000294009 0.064120468 0.072916278 -0.000472538 -0.003516761 0.011057440 -0.000249198 -0.066835127 0.018296821 0.000226314 -0.005845878 0.002917940 0.001134244 0.009074950 -0.006557252 -0.000028067 -0.012191599 0.007543338 -0.000342807 -0.011263211 -0.010707708 0.000406620 0.000255050 0.002125272 0.000078842 0.009121979 0.003586608 -0.000089189 0.000263156 0.001276810 0.000277895 -0.001873620 0.002989429 0.000255038 -0.000650704 -0.001336603 -0.002825313 0.002007904 -0.002097464 0.000899216 0.001201208 -0.001649092 0.000337199 -0.003199975 -0.004489561 0.000097735 0.095872256 0.022691748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -491.486923363635 -491.487137243634 -0.000213880000 -491.487136313971 0.000000929663 -491.487089307109 0.000047006862 -491.487084885351 0.000004421758 -491.487089343329 -0.000004457978 -491.487089531704 -0.000000188375 -491.487089566334 -0.000000034630 -491.487089568563 -0.000000002229 -491.487089568706 -0.000000000144 -491.487089568732 -0.000000000025 -491.487089568735 -0.000000000004 -491.487089569 12 4.893309500623e+02 -2.123996543826e+03 6.550933185601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21033345. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 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 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 -18.813563 -18.813343 -14.224614 -14.032696 -9.992215 -9.972522 -9.968557 -9.962512 -9.958618 -9.924035 -1.122862 -0.967792 -0.901146 -0.792833 -0.762316 -0.668976 -0.665939 -0.597698 -0.555625 -0.508240 -0.486462 -0.482113 -0.478301 -0.445807 -0.410625 -0.409844 -0.391184 -0.374159 -0.372472 -0.361602 -0.293318 -0.280783 -0.271387 -0.267031 -0.251292 -0.230351 -0.152008 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90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13277 0.85882 0.99212 0.93219 1.35266 0.89437 1.03639 0.44106 0.19313 0.36910 1.13277 0.85881 0.99279 0.93461 1.15238 1.09660 1.03290 0.32841 0.30175 0.36548 1.15983 0.83027 0.89685 0.74970 0.93831 1.15703 0.80998 -0.09302 0.25427 0.28500 1.15967 0.83046 0.89515 0.64978 0.99992 0.94628 0.96131 0.16929 0.04526 0.31063 1.17443 0.81403 0.76154 0.38620 0.91191 0.91564 0.74456 -0.20657 -0.16361 0.21790 1.17439 0.81400 0.75789 0.56023 0.92199 0.95958 0.73212 0.04843 0.20014 0.20258 1.17439 0.81399 0.77038 0.34131 0.78785 0.94973 0.84089 -0.07410 -0.19460 0.23157 1.17418 0.81434 0.72264 0.74079 0.89668 0.90771 0.93386 0.17671 0.19796 0.22191 1.17445 0.81406 0.76839 0.54531 0.93923 0.89649 0.73756 0.20871 0.16829 0.21382 1.17441 0.81408 0.76823 0.54190 0.90772 0.93933 0.73935 0.14607 0.17214 0.19351 0.50551 0.19802 0.50903 0.25937 0.50583 0.24945 0.50595 0.24970 0.51509 0.22386 0.50789 0.19661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C H H H H H H -0.202614 -0.196498 0.011786 0.032260 0.443967 -0.371351 0.358590 -0.786782 -0.466305 -0.396746 0.296471 0.231602 0.244718 0.244353 0.261044 0.295506 0.00000 -1.84414767e+00 -7.07755853e-01 9.44156502e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6874 -1.7989 0.0240 5.0208 -62.0710 -61.2488 -57.5409 7.2861 0.3439 -0.2473 -1.7841 -0.9619 2.7460 7.2861 0.3439 -0.2473 -49.8912 -9.9298 0.2009 2.3558 1.0216 1.5140 9.0637 -0.3668 -0.0375 -0.3283 -1374.2483 -576.0163 -63.1895 -23.0529 11.5418 25.8174 -9.4093 10.6576 -7.3444 -330.3129 -231.3234 -100.8486 -2.9742 5.3162 -6.1003 0 -491.4870896 6.607E-9 7.343E-5 -1.3264521,-0.7151145,2.0415666,5.4170724,0.2557044,-0.1838403 C01 [X(C6H6N2O2)] -1.8441477 -0.7077559 0.0094416 @ -0.000009318 0.000070561 0.000014893 0.000010935 0.000003846 0.000006585 -0.000200909 0.000003366 0.000049541 0.000000355 -0.000092282 -0.000001738 0.000163969 -0.000129998 0.000012241 -0.000151334 -0.000056248 0.000000921 -0.000002726 0.000170580 0.000036735 -0.000031557 -0.000007476 -0.000051738 0.000031998 0.000125821 -0.000054234 0.000209260 -0.000158963 -0.000073040 0.000019053 0.000013982 -0.000003631 -0.000006151 0.000003877 0.000016009 -0.000003990 0.000021944 0.000021757 -0.000004552 0.000022602 0.000018835 -0.000009186 -0.000003046 -0.000010206 -0.000015847 0.000011433 0.000017070 132.07639999999998 AuxInfo=1/0/N:8,6,9,10,5,7,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:16O1O1N2NC3C3C3CC3C3HHHHHH/rB:;;s1s2;;s5;s4s6;s5;s3s5;s3s7;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000250373 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:8,6,9,10,5,7,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:16O1O1N2NC3C3C3CC3C3HHHHHH/rB:;;s1s2;;s5;s4s6;s5;s3s5;s3s7;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16137.inp" -scrdir="/scratch/" chk=000250373-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250373 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000209 0.000067 0.019736 0.005673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.146761e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 488.0851865489 112 264 112 36 36 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,6,9,10,5,7,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:16O1O1N2NC3C3C3CC3C3HHHHHH/rB:;;s1s2;;s5;s4s6;s5;s3s5;s3s7;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.282688 0.000000 4.796680 4.151325 0.000000 1.291457 1.289599 3.765582 0.000000 4.192358 4.804355 2.471273 3.787055 0.000000 2.777704 3.648863 2.844540 2.496603 1.415602 0.000000 2.379280 2.377607 2.418800 1.484377 2.427013 1.408477 0.000000 5.182011 6.179760 3.844428 5.055398 1.514116 2.558795 3.833084 0.000000 4.966545 4.933784 1.367434 4.214549 1.421562 2.417498 2.730471 2.561111 0.000000 3.660377 2.790125 1.361215 2.507924 2.810880 2.455941 1.414379 4.324020 2.335222 0.000000 2.434890 3.975277 3.938257 2.695894 2.200508 1.094349 2.168103 2.813327 3.432444 3.441401 0.000000 6.190945 6.977719 4.030713 5.936331 2.173384 3.471334 4.600331 1.102947 2.663349 4.808730 3.878506 0.000000 5.249332 6.455913 4.494375 5.283344 2.173339 2.888886 4.205841 1.105500 3.288360 4.846610 2.886104 1.784999 0.000000 5.236270 6.449617 4.503389 5.274966 2.174004 2.880162 4.201523 1.105326 3.298351 4.849627 2.868631 1.785367 1.779341 0.000000 6.048871 5.994021 2.087173 5.310198 2.185964 3.420924 3.826550 2.779337 1.096762 3.304995 4.360858 2.420614 3.541043 3.556200 0.000000 4.015602 2.482011 2.106891 2.735724 3.904157 3.448929 2.187258 5.417042 3.321058 1.093321 4.345717 5.875643 5.921601 5.925202 4.187036 0.000000 C6H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:8,6,9,10,5,7,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.2,9.1,10.1/rA:16O1O1N2NC3C3C3CC3C3HHHHHH/rB:;;s1s2;;s5;s4s6;s5;s3s5;s3s7;s6;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 2.6032225 0.9572877 0.7030158 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= 2628 NPrTT= 13758 LenC2= 2505 LenP2D= 9243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.44D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -491.208516492554 -491.302098950666 -0.093582458112 -491.458313745774 -0.156214795108 -491.476441700489 -0.018127954715 -491.482527719144 -0.006086018655 -491.483951512292 -0.001423793148 -491.486838997325 -0.002887485033 -491.487057521318 -0.000218523993 -491.487061442861 -0.000003921542 -491.487063031032 -0.000001588171 -491.487078170064 -0.000015139032 -491.487078225646 -0.000000055582 -491.487078224815 0.000000000831 -491.487078246423 -0.000000021609 -491.487078247395 -0.000000000972 -491.487078248268 -0.000000000873 -491.487078248503 -0.000000000235 -491.487078248509 -0.000000000006 -491.487078248519 -0.000000000010 -491.487078249 19 4.893310323288e+02 -2.123996657340e+03 6.550933602141e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21033529. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21025232. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.36D-15 1.96D-09 XBig12= 3.22D+02 1.22D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.36D-15 1.96D-09 XBig12= 2.73D+02 3.17D+00. 48 vectors produced by pass 2 Test12= 5.36D-15 1.96D-09 XBig12= 1.17D+00 1.36D-01. 48 vectors produced by pass 3 Test12= 5.36D-15 1.96D-09 XBig12= 1.23D-03 5.79D-03. 39 vectors produced by pass 4 Test12= 5.36D-15 1.96D-09 XBig12= 1.16D-07 5.37D-05. 10 vectors produced by pass 5 Test12= 5.36D-15 1.96D-09 XBig12= 9.06D-12 5.11D-07. 2 vectors produced by pass 6 Test12= 5.36D-15 1.96D-09 XBig12= 2.07D-15 7.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 243 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.588 -2.235 96.531 0.015 -0.011 38.584 238.483 -11.658 261.583 0.051 -0.084 57.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT334.900S 2018-02-10T14:49:54.000+01:00 -18.81357 -18.81334 -14.22462 -14.03269 -9.99221 -9.97252 -9.96855 -9.96251 -9.95862 -9.92404 -1.12286 -0.96779 -0.90114 -0.79283 -0.76232 -0.66898 -0.66594 -0.59770 -0.55563 -0.50824 -0.48646 -0.48211 -0.47830 -0.44581 -0.41062 -0.40984 -0.39118 -0.37416 -0.37247 -0.36160 -0.29332 -0.28078 -0.27139 -0.26703 -0.25129 -0.23035 -0.15201 -0.09236 -0.06442 0.04315 0.05275 0.07679 0.09047 0.11658 0.12301 0.13056 0.13608 0.15259 0.15310 0.17222 0.18478 0.20371 0.21491 0.24313 0.24663 0.25680 0.27072 0.27833 0.29901 0.30823 0.33331 0.33831 0.34767 0.36522 0.37108 0.37726 0.38429 0.41668 0.41711 0.43058 0.51809 0.52059 0.53094 0.54744 0.57419 0.58489 0.60534 0.60543 0.63418 0.66619 0.66786 0.70198 0.72238 0.75961 0.80983 0.85081 0.87474 0.89323 0.91822 0.93821 1.01066 1.01818 1.03883 1.06768 1.17426 1.22561 1.24806 1.28098 1.35945 1.43846 1.52954 1.72643 22.26581 22.48025 22.57081 22.58524 22.61083 22.68882 31.32979 31.48289 41.43499 41.53709 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C H H H H H H -0.202620 -0.196495 0.011769 0.032263 0.443952 -0.371292 0.358519 -0.786747 -0.466260 -0.396726 0.296448 0.231593 0.244714 0.244348 0.261025 0.295508 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.202620 -0.196495 0.011769 0.032263 0.443952 -0.074844 0.358519 -0.066092 -0.205235 -0.101217 0.00000 1.88151715e+00 -6.01565261e-01 5.14176984e-04 1.19587533e+02 -2.23520791e+00 9.65310855e+01 1.45277754e-02 -1.06065172e-02 3.85836673e+01 -3.9550 -0.0005 -0.0002 0.0007 3.5138 7.8698 48.1079 54.7023 157.3502 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 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 48.1060 54.6820 157.3484 194.3853 204.5187 333.4177 382.7371 424.2514 460.5046 487.5067 541.1042 647.7054 689.5436 713.7920 740.1801 900.4078 902.4941 940.2783 967.9746 995.6224 1013.1269 1055.8161 1091.1405 1132.5703 1210.2986 1240.1115 1310.2058 1317.1474 1374.0400 1396.8087 1408.7595 1452.6481 1469.8736 1473.1196 1551.3865 1591.1164 2987.7556 3069.6479 3096.0438 3131.5316 3166.6917 3174.5694 3.4417 1.2959 5.0495 5.2352 2.7305 3.9946 6.9992 4.7782 3.3978 6.3106 5.5502 9.2923 5.5398 2.6902 11.9298 5.5126 1.5274 1.3760 1.4282 2.0095 2.6698 1.5798 2.0500 2.4823 7.3487 2.2438 1.4408 5.9326 9.3876 1.8415 1.3905 2.8817 1.0443 1.1257 5.2243 6.8402 1.0374 1.0979 1.0991 1.0920 1.0930 1.0933 0.0047 0.0023 0.0737 0.1165 0.0673 0.2616 0.6041 0.5067 0.4245 0.8836 0.9575 2.2968 1.5519 0.8076 3.8509 2.6332 0.7330 0.7167 0.7884 1.1736 1.6145 1.0376 1.4380 1.8760 6.3423 2.0330 1.4572 6.0641 10.4425 2.1169 1.6259 3.5828 1.3293 1.4392 7.4083 10.2030 5.4559 6.0954 6.2074 6.3096 6.4578 6.4918 0.6718 0.1232 1.9489 2.5777 1.0931 1.3487 1.5056 2.2089 3.0590 2.0003 1.2632 4.2395 1.2074 30.0934 26.5170 4.6345 20.0588 1.0309 5.7351 0.4587 9.8171 16.5230 9.5712 24.9531 181.0846 55.3513 5.6863 6.8581 96.3489 21.4541 7.4110 55.7962 15.5486 13.3680 26.6393 0.9303 16.9052 12.6647 13.2719 16.8570 2.4460 0.5035 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 -0.27 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 0.33 -0.22 -0.38 -0.40 0.22 0.37 -0.41 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.58 -0.31 -0.39 -0.26 0.30 0.38 -0.28 0.00 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.18 0.00 0.00 0.15 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.36 0.00 0.00 -0.28 0.00 0.00 0.14 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.48 0.00 0.00 0.22 -0.12 0.08 0.20 0.12 -0.08 0.20 0.00 0.00 0.47 0.00 0.00 -0.15 -0.29 0.06 0.00 0.13 0.19 0.00 -0.08 -0.07 0.00 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