Gaussian 09 GINC-KIMIK2124 CBGUSER 000026331 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.0776 0 1 AuxInfo=1/0/N:5,3,8,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2CC3CC3C3C3HHHHHHHH/rB:;;s1s3;s3;s2s4;s1;s2s7;s3;s3;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31883.inp" -scrdir="/scratch/" chk=000026331.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 1 1 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 1 2 2 3 3 3 3 4 5 5 5 6 7 7 8 4 7 6 8 4 5 9 10 6 11 12 13 14 8 15 16 1.3479 1.3479 1.3478 1.3476 1.4889 1.5274 1.097 1.0969 1.3775 1.0951 1.0944 1.0953 1.0837 1.3776 1.083 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 4 4 4 5 5 9 1 1 3 3 3 3 11 11 12 2 2 4 1 1 8 2 2 7 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 7 8 5 9 10 9 10 10 3 6 6 11 12 13 12 13 13 4 14 14 8 15 15 7 16 16 116.0598 116.0708 112.4482 109.2003 110.2486 108.9564 109.6526 106.1272 117.5408 121.9667 120.4926 111.1532 110.2152 111.0949 108.1628 107.9101 108.1919 121.9652 115.5102 122.5245 121.9664 116.104 121.9295 121.9711 116.1181 121.9108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 4 4 8 8 6 6 5 5 9 9 10 10 4 4 4 9 9 9 10 10 10 1 1 3 3 1 1 15 15 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 4 4 7 7 6 6 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 3 6 8 15 4 14 7 16 1 6 1 6 1 6 11 12 13 11 12 13 11 12 13 2 14 2 14 2 16 2 16 179.9869 -0.0064 0.015 -179.996 0.0134 -179.8972 -0.0048 179.9913 -89.9987 89.9947 31.0697 -148.9369 147.2993 -32.7073 -60.8773 179.2112 59.3011 177.9146 58.0032 -61.9069 62.1594 -57.752 -177.6621 -0.0081 179.8962 179.9987 -0.0969 -0.0098 179.9943 -179.9981 0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 83 100 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= 2080 NPrTT= 10632 LenC2= 2032 LenP2D= 7710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.93D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00397 0.01106 0.01850 0.02373 0.02384 0.02393 0.02410 0.02816 0.04316 0.05090 0.05579 0.05693 0.09151 0.12958 0.15362 0.15951 0.16002 0.16055 0.16073 0.16456 0.20758 0.22285 0.23475 0.24665 0.26852 0.29786 0.33926 0.34038 0.34212 0.34264 0.34365 0.35518 0.35573 0.35637 0.35794 0.45063 0.50384 0.51963 0.53176 0.55803 0.60685 RFO step: Lambda=-6.85019730D-08. 1 2 3 0.00273031 0.00000339 0.00000000 0.00000254 0.00000030 0.00000030 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 A26 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 2.59688 2.57795 2.58168 2.58225 2.86136 2.93090 2.09088 2.08934 2.68705 2.08836 2.08729 2.08541 2.07042 2.67492 2.07018 2.06895 2.04263 2.02771 1.95477 1.89228 1.91474 1.89957 1.92366 1.87684 2.04586 2.09835 2.13893 1.94100 1.93016 1.91881 1.88782 1.88975 1.89508 2.14481 2.02979 2.10858 2.13124 2.03600 2.11594 2.12162 2.03907 2.12250 3.12816 -0.00272 -0.00159 3.13798 -0.00238 3.13903 -0.00202 3.14121 -1.16093 1.96968 0.93532 -2.21726 2.98028 -0.17230 -1.10365 3.08165 0.98914 3.08755 0.98967 -1.10285 1.03326 -1.06463 3.12605 0.00493 -3.13647 -3.12535 0.01643 0.00417 -3.13914 -3.13531 0.00457 -0.00001 0.00000 -0.00004 0.00001 -0.00006 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00008 0.00004 0.00003 0.00000 0.00002 0.00000 -0.00006 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00005 -0.00006 0.00003 -0.00011 0.00002 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00007 -0.00002 -0.00031 0.00018 -0.00002 -0.00021 0.00015 0.00024 -0.00030 0.00004 0.00025 -0.00008 -0.00004 -0.00009 0.00009 0.00015 -0.00002 0.00000 0.00015 -0.00015 0.00004 0.00005 -0.00009 0.00000 0.00000 -0.00001 -0.00020 0.00019 -0.00003 0.00001 0.00000 0.00012 0.00016 0.00015 0.00501 0.00460 0.00467 0.00426 0.00505 0.00464 -0.00012 -0.00015 -0.00004 -0.00001 -0.00003 0.00007 -0.00026 -0.00029 -0.00018 -0.00019 -0.00031 0.00023 0.00012 -0.00016 -0.00014 -0.00021 -0.00019 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00012 -0.00004 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00006 0.00006 0.00014 0.00000 -0.00007 -0.00008 0.00005 -0.00003 -0.00002 0.00005 0.00011 -0.00008 -0.00003 -0.00005 -0.00001 0.00001 -0.00005 0.00005 -0.00002 -0.00004 0.00006 -0.00001 -0.00005 0.00006 -0.00011 0.00005 0.00029 0.00006 0.00024 0.00024 0.00010 0.00014 -0.00010 -0.00026 -0.00009 -0.00025 -0.00007 -0.00024 0.00039 0.00031 0.00031 0.00034 0.00027 0.00027 0.00048 0.00041 0.00040 -0.00034 -0.00033 -0.00017 -0.00016 -0.00039 -0.00043 -0.00014 -0.00018 0.00004 -0.00002 -0.00009 0.00002 -0.00013 0.00014 -0.00005 -0.00005 -0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00037 0.00024 0.00012 -0.00020 0.00008 0.00016 -0.00025 0.00002 0.00023 -0.00003 0.00007 -0.00016 0.00006 0.00010 -0.00003 0.00001 0.00010 -0.00010 0.00002 0.00001 -0.00003 0.00000 -0.00005 0.00005 -0.00031 0.00025 0.00026 0.00007 0.00025 0.00035 0.00027 0.00029 0.00491 0.00433 0.00458 0.00401 0.00497 0.00440 0.00027 0.00017 0.00027 0.00034 0.00024 0.00034 0.00022 0.00012 0.00022 -0.00052 -0.00063 0.00007 -0.00005 -0.00054 -0.00057 -0.00035 -0.00037 2.59692 2.57792 2.58159 2.58227 2.86124 2.93104 2.09083 2.08929 2.68702 2.08833 2.08730 2.08540 2.07041 2.67487 2.07018 2.06893 2.04259 2.02771 1.95440 1.89252 1.91485 1.89936 1.92374 1.87700 2.04560 2.09837 2.13916 1.94097 1.93023 1.91864 1.88788 1.88986 1.89506 2.14482 2.02989 2.10848 2.13126 2.03601 2.11591 2.12161 2.03902 2.12255 3.12785 -0.00247 -0.00133 3.13805 -0.00214 3.13938 -0.00175 3.14150 -1.15602 1.97401 0.93989 -2.21326 2.98526 -0.16789 -1.10338 3.08182 0.98941 3.08789 0.98991 -1.10251 1.03348 -1.06451 3.12626 0.00441 -3.13711 -3.12529 0.01638 0.00362 -3.13971 -3.13566 0.00420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.008340 0.002730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.922338e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 3 3 3 4 5 5 5 6 7 7 8 4 7 6 8 4 5 9 10 6 11 12 13 14 8 15 16 1.3742 1.3642 1.3662 1.3665 1.5142 1.551 1.1064 1.1056 1.4219 1.1051 1.1045 1.1035 1.0956 1.4155 1.0955 1.0948 -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 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 4 6 4 4 4 5 5 9 1 1 3 3 3 3 11 11 12 2 2 4 1 1 8 2 2 7 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 7 8 5 9 10 9 10 10 3 6 6 11 12 13 12 13 13 4 14 14 8 15 15 7 16 16 117.0341 116.1792 112.0 108.4198 109.7064 108.8372 110.2174 107.5351 117.2189 120.2266 122.5514 111.2111 110.5903 109.9395 108.1644 108.2749 108.5803 122.8888 116.2986 120.8126 122.1109 116.6544 121.2346 121.5597 116.8302 121.61 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D30 7 7 4 4 8 8 6 6 5 5 9 9 10 10 4 4 4 9 9 9 10 10 10 1 1 3 3 1 1 15 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 4 4 7 7 6 6 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 3 6 8 15 4 14 7 16 1 6 1 6 1 6 11 12 13 11 12 13 11 12 13 2 14 2 14 2 16 2 179.2302 -0.1556 -0.0913 179.7928 -0.1365 179.853 -0.1157 179.978 -66.5162 112.8542 53.5897 -127.0399 170.7577 -9.8719 -63.2343 176.5658 56.6736 176.9037 56.7038 -63.1884 59.2014 -60.9985 179.1092 0.2824 -179.7066 -179.0696 0.9413 0.2388 -179.8594 -179.64 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,3,8,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2CC3CC3C3C3HHHHHHHH/rB:;;s1s3;s3;s2s4;s1;s2s7;s3;s3;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.804705 0.000000 2.426889 3.740449 0.000000 1.347914 2.383299 1.488945 0.000000 3.269011 4.521886 1.527391 2.507325 0.000000 2.383396 1.347822 2.489202 1.377542 3.328798 0.000000 1.347881 2.383197 3.649023 2.286909 4.436548 2.669690 0.000000 2.383379 1.347611 4.158572 2.669676 4.947393 2.286739 1.377558 0.000000 2.548760 4.462465 1.097018 2.120085 2.150578 3.329430 3.867314 4.641717 0.000000 3.281227 3.970196 1.096851 2.133187 2.159371 2.646635 4.376644 4.648431 1.753566 0.000000 3.731271 4.300308 2.177019 2.788281 1.095116 3.165310 4.693090 4.926398 3.070998 2.524985 0.000000 4.198236 5.528744 2.164717 3.449080 1.094446 4.272317 5.437796 5.993778 2.473535 2.482506 1.773219 0.000000 3.096604 4.759534 2.176406 2.775414 1.095269 3.757577 4.213393 4.916210 2.512219 3.076829 1.771048 1.773669 0.000000 3.373700 2.061377 2.740745 2.162743 3.437770 1.083741 3.753178 3.253091 3.709665 2.505217 3.055288 4.235811 4.108311 0.000000 2.067441 3.368916 4.492878 3.256855 5.209441 3.752618 1.083015 2.156076 4.526041 5.298009 5.557316 6.172084 4.815433 4.836169 0.000000 3.368984 2.067338 5.241416 3.752580 5.993156 3.256740 2.155863 1.082989 5.705558 5.706321 5.915609 7.052318 5.910960 4.119767 2.522805 0.000000 4.7961485 1.5491721 1.2847010 -9.94276 -9.90075 -9.88840 -0.92409 -0.84732 -0.74699 -0.68833 -0.61225 -0.60754 -0.55009 -0.48451 -0.47158 -0.43611 -0.41000 -0.39442 -0.39039 -0.36295 -0.34215 -0.31717 -0.30713 -0.29730 -0.25495 -0.24737 -0.19827 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-0.35475 0.22185 -0.59199 -0.14099 -0.86614 -0.03250 -0.33855 0.24054 0.27192 -0.13924 -0.72761 -0.18656 -0.06352 -0.02102 -0.57397 1.08138 0.29607 -1.29519 0.17891 0.70434 0.79920 1.12199 0.52307 0.17401 -0.81681 -1.02140 -1.09108 0.66318 -2.78644 -0.32938 -1.72471 -1.05840 -0.06652 -0.44830 1.21188 0.48012 0.69188 1.01312 -0.50182 -0.01274 -1.60827 -0.02350 -0.56462 -0.54450 -0.43761 0.01439 -1.37548 -1.42684 -0.89280 -0.78061 0.88779 -3.20982 -0.98515 1.77130 2.18990 -0.08023 0.00739 -0.00069 0.00962 -0.01866 -0.04106 -0.08528 0.10352 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 10 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15977 0.83026 0.89474 0.73798 1.00369 1.11096 0.81494 -0.00987 0.18877 0.25727 1.15978 0.83030 0.89642 0.72931 1.00502 1.12072 0.79618 -0.00709 0.17675 0.26305 1.17420 0.81420 0.72592 0.65710 0.86436 0.94923 0.89393 0.08179 0.19399 0.12341 1.17438 0.81401 0.77728 0.30345 0.94043 0.89205 0.75637 -0.12923 0.02099 0.20962 1.17422 0.81437 0.72886 0.66971 0.90771 0.93342 0.87975 0.19348 0.23795 0.14553 1.17434 0.81410 0.76909 0.47077 0.87978 0.97539 0.77250 0.14710 0.21541 0.20766 1.17437 0.81417 0.77601 0.43958 0.88136 0.97716 0.75986 0.09889 0.18189 0.21164 1.17436 0.81422 0.77358 0.43632 0.96436 0.88519 0.77290 0.15208 0.08497 0.21284 0.51301 0.24981 0.51656 0.27298 0.51485 0.26582 0.51508 0.25766 0.51292 0.24888 0.52100 0.21787 0.52015 0.23095 0.51982 0.22933 -0.7929 -0.1663 0.0251 0.8105 -43.1521 -50.9511 -48.3136 -6.7759 -1.1385 1.3271 4.3202 -3.4788 -0.8413 -6.7759 -1.1385 1.3271 18.7009 -0.8492 3.2144 1.4292 -12.4569 0.2159 3.4900 -0.3145 0.8241 0.8824 -853.1833 -284.3661 -112.1948 -9.8966 -19.0522 -23.0315 4.6800 -4.6792 -1.5293 -207.7277 -174.1495 -66.0808 1.6383 -1.7862 3.5033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,3,8,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2CC3CC3C3C3HHHHHHHH/rB:;;s1s3;s3;s2s4;s1;s2s7;s3;s3;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.855862 0.000000 2.466706 3.839837 0.000000 1.374212 2.449075 1.514169 0.000000 3.095066 4.762791 1.550967 2.541196 0.000000 2.424401 1.366168 2.575167 1.421924 3.608918 0.000000 1.364190 2.428087 3.712240 2.335302 4.338493 2.710126 0.000000 2.432605 1.366469 4.255412 2.741337 5.034750 2.319670 1.415504 0.000000 2.698925 4.480481 1.106446 2.139082 2.176669 3.311375 3.995885 4.727167 0.000000 3.378714 4.026989 1.105630 2.155028 2.193883 2.663690 4.486137 4.748578 1.784317 0.000000 3.517242 4.640493 2.206134 2.840786 1.105110 3.561276 4.562387 5.038310 3.104781 2.546686 0.000000 4.076272 5.767285 2.197830 3.495904 1.104544 4.537300 5.372975 6.095756 2.500316 2.548470 1.789509 0.000000 2.795229 4.969165 2.188767 2.769383 1.103549 4.010179 4.000326 4.938745 2.532188 3.104557 1.789953 1.792935 0.000000 3.418353 2.095974 2.817926 2.195051 3.859757 1.095618 3.805730 3.301787 3.625414 2.454456 3.689462 4.633341 4.509255 0.000000 2.098088 3.420193 4.564038 3.317438 5.033525 3.805610 1.095493 2.193614 4.705149 5.436097 5.318199 6.031800 4.487991 4.901211 0.000000 3.424589 2.101523 5.350234 3.836175 6.090145 3.304739 2.197016 1.094839 5.800545 5.822317 6.040938 7.163390 5.938549 4.186825 2.557415 0.000000 4.6783437 1.4982674 1.2296906 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= 95 96 96 96 96 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 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= 2080 NPrTT= 10632 LenC2= 2032 LenP2D= 7666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.99D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -342.337098829128 -342.379170848333 -0.042072019205 -342.449547024587 -0.070376176254 -342.449708678058 -0.000161653471 -342.452172585367 -0.002463907309 -342.452348591438 -0.000176006071 -342.452362393245 -0.000013801807 -342.452364279347 -0.000001886102 -342.452307923192 0.000056356155 -342.452308022917 -0.000000099725 -342.452308004020 0.000000018898 -342.452308067486 -0.000000063467 -342.452308069184 -0.000000001697 -342.452308069331 -0.000000000148 -342.452308069350 -0.000000000019 -342.452308069355 -0.000000000005 -342.452308069 16 3.413806009805e+02 -1.491839942791e+03 4.602347247963e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11815968. IVT= 47574 IEndB= 47574 NGot= 4160749568 MDV= 4149860499 LenX= 4149860499 LenY= 4149850842 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.11942870e-01 -6.54252800e-02 9.89060433e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.004376531 -0.016925070 0.000327233 0.009451909 0.017254776 -0.001913570 -0.009043042 -0.002755782 0.009113943 -0.028063591 -0.010654940 0.008525943 -0.003357530 0.000372764 -0.004808606 0.013285734 0.025618864 -0.002941902 -0.002806474 -0.024771970 -0.000640215 0.022237021 0.012563849 -0.004307152 0.000409615 -0.005297326 0.001971652 -0.000826148 0.006371302 0.002311201 0.000714584 0.005491678 -0.004214539 -0.006738496 0.000124668 0.000381113 0.001310067 -0.004904340 -0.003003901 -0.005729918 0.005856216 0.001566958 0.005137052 -0.007037403 -0.000984227 0.008395747 -0.001307288 -0.001383933 0.028063591 0.009617282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -342.458868945450 -342.458962353492 -0.000093408043 -342.458962408823 -0.000000055331 -342.458963088281 -0.000000679458 -342.458943529929 0.000019558353 -342.458943474135 0.000000055794 -342.458943585340 -0.000000111205 -342.458943595427 -0.000000010088 -342.458943598808 -0.000000003381 -342.458943598908 -0.000000000099 -342.458943598913 -0.000000000006 -342.458943599 11 3.408007821218e+02 -1.479519959665e+03 4.544717417312e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11815248. IVT= 47574 IEndB= 47574 NGot= 4160749568 MDV= 4149860499 LenX= 4149860499 LenY= 4149850842 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= 4656 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 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 -14.021858 -14.018986 -9.960184 -9.952733 -9.950346 -9.949368 -9.909344 -9.889970 -0.908021 -0.838662 -0.736064 -0.681116 -0.606170 -0.600569 -0.546506 -0.475646 -0.464456 -0.434168 -0.404556 -0.392092 -0.381792 -0.359508 -0.338936 -0.316164 -0.309394 -0.293831 -0.249936 -0.249465 -0.199301 -0.090859 -0.064092 0.057791 0.099791 0.103080 0.113567 0.122888 0.131968 0.142894 0.158879 0.165417 0.171169 0.176527 0.194870 0.204961 0.230613 0.246641 0.261650 0.266680 0.281512 0.289010 0.310384 0.335202 0.336146 0.337979 0.359038 0.373010 0.385800 0.405147 0.416055 0.420995 0.436788 0.460146 0.493185 0.507613 0.531237 0.575446 0.597223 0.618956 0.661659 0.666751 0.707458 0.773961 0.814657 0.862768 0.883204 0.940359 0.958731 1.005994 1.067809 1.090685 1.093446 1.103080 1.140349 1.190786 1.264715 1.327719 1.370199 1.527792 22.348740 22.388869 22.563188 22.597018 22.630146 22.657064 31.458741 31.536358 22.046780 22.046054 15.955862 15.955441 15.955541 15.954560 15.957097 15.957806 1.788947 2.103181 1.574279 1.549028 1.629432 1.652721 1.507088 1.496988 1.177588 1.278287 1.078889 1.139720 1.120209 1.327183 1.278193 1.239282 1.123757 1.464599 1.441740 1.727133 1.873006 1.829298 1.507630 1.960017 1.129040 1.080103 1.381814 1.234835 1.298946 1.374425 1.181991 1.164518 0.996702 1.363908 1.176756 1.163120 1.216077 1.236091 1.398557 1.266066 1.048678 1.375926 2.308197 1.412802 1.525244 1.648057 1.589029 2.062541 2.301301 1.939452 2.705169 2.476189 1.638226 2.147558 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-0.10780 -0.05260 -0.10410 0.03702 -0.17417 0.00364 -0.01925 -0.05807 -0.00270 -0.00123 0.01027 0.00906 0.03969 0.08938 -0.03878 0.16885 0.10227 -0.06555 0.00195 0.07665 -0.22408 0.58535 -0.31409 0.55008 0.22068 -0.31924 -0.21679 0.93896 0.21896 -0.48657 -0.51995 0.02529 -0.01451 -0.00097 -0.00235 0.00209 0.00008 0.01266 -0.01589 0.00217 -0.00017 0.00023 0.00082 0.00073 0.00161 0.00037 0.00046 -0.00513 -0.00159 0.00142 -0.00156 -0.02110 -0.00601 -0.02934 -0.05084 0.05339 0.04585 -0.05057 0.09991 -0.02747 0.09190 -0.02550 -0.00213 -0.00668 0.00060 0.02842 -0.03799 -0.15523 0.00600 -0.00547 0.01732 -0.34940 0.08430 -0.04812 -0.70691 0.00259 0.88600 0.02279 -0.42795 -0.17161 -0.33857 -0.29218 -0.54955 0.01583 0.16184 0.45644 0.39669 0.97668 0.48998 -1.02292 0.31107 0.33094 -0.77786 1.17597 0.34226 0.25170 -0.91043 -0.57378 -0.84895 0.30948 -2.36190 -1.25781 -1.91130 -0.97533 0.20449 -1.50691 0.68532 -0.04421 0.86037 0.88101 -0.39288 -0.50733 -1.49461 0.00511 -0.44687 -0.68301 0.07705 -1.12440 0.91598 -1.34515 -0.71259 1.00922 0.80237 -3.14334 -0.65574 1.76561 2.14435 -0.08065 0.01055 0.01122 -0.00078 -0.03785 -0.01875 -0.08789 0.10064 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 10 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15981 0.83026 0.89299 0.76341 1.00907 1.08500 0.81279 0.02744 0.18453 0.25357 1.15985 0.83027 0.89855 0.74940 1.00873 1.08882 0.79893 0.02809 0.17109 0.25480 1.17425 0.81422 0.72535 0.66542 0.85007 0.93707 0.89161 0.08376 0.19006 0.13512 1.17448 0.81407 0.77609 0.35114 0.92866 0.86468 0.74539 -0.10670 -0.00497 0.19838 1.17426 0.81440 0.72680 0.68212 0.90116 0.93061 0.86859 0.19389 0.23414 0.14823 1.17441 0.81414 0.76824 0.49927 0.86523 0.95287 0.76988 0.13958 0.21359 0.21959 1.17444 0.81422 0.77552 0.46325 0.86730 0.95639 0.75872 0.08992 0.17673 0.21763 1.17443 0.81427 0.77347 0.45916 0.95598 0.86422 0.76469 0.15220 0.08092 0.21245 0.50891 0.26233 0.51333 0.27856 0.51037 0.27417 0.51119 0.26748 0.50830 0.24695 0.51558 0.23536 0.51430 0.24512 0.51402 0.24154 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C H H H H H H H H -0.018866 0.011473 -0.466929 0.258767 -0.674210 -0.416801 -0.294116 -0.251790 0.228757 0.208107 0.215457 0.221333 0.244752 0.249056 0.240573 0.244437 0.00000 -3.21622792e-01 -9.55676114e-02 -5.56773866e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8175 -0.2429 -0.0142 0.8529 -43.9686 -50.3763 -48.3591 -7.0989 -2.3026 0.9292 3.5994 -2.8083 -0.7911 -7.0989 -2.3026 0.9292 16.3760 -4.3351 2.2367 0.9589 -14.5103 -2.2750 3.0726 -1.3959 0.5075 0.7331 -889.5828 -281.9214 -121.7015 -27.8496 -27.1405 -35.7156 -16.5930 -9.4283 -28.5100 -218.3478 -181.6679 -66.0974 -8.2861 -8.2613 -2.1941 0 -342.4589436 6.076E-9 2.674E-5 2.6760649,-2.0878884,-0.5881764,-5.2778257,-1.7119475,0.6908141 C01 [X(C6H8N2)] -0.3216228 -0.0955676 -0.0055677 @ -0.000032933 -0.000013810 0.000000458 -0.000038090 0.000004577 0.000001190 0.000068393 -0.000002987 0.000101464 -0.000029552 0.000038913 0.000038800 0.000012938 0.000000099 -0.000055965 0.000045158 0.000001877 -0.000014520 0.000005843 0.000026436 -0.000014614 -0.000006321 -0.000035708 0.000000365 -0.000010008 0.000012896 -0.000039666 -0.000005482 0.000003524 -0.000030977 0.000008392 -0.000007651 -0.000003377 -0.000002954 -0.000006706 -0.000011674 -0.000005148 -0.000019585 0.000005694 -0.000007622 -0.000001266 -0.000017543 -0.000002727 -0.000001839 0.000013742 0.000000113 0.000001231 0.000026621 100.0776 AuxInfo=1/0/N:5,3,8,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2CC3CC3C3C3HHHHHHHH/rB:;;s1s3;s3;s2s4;s1;s2s7;s3;s3;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000026331 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:5,3,8,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2CC3CC3C3C3HHHHHHHH/rB:;;s1s3;s3;s2s4;s1;s2s7;s3;s3;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14382.inp" -scrdir="/scratch/" chk=000026331-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 000026331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 1 1 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| 0.000141 0.000049 0.058128 0.026440 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.820890e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 341.7885065982 96 224 96 29 29 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 0 100.0776 AuxInfo=1/0/N:5,3,8,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2CC3CC3C3C3HHHHHHHH/rB:;;s1s3;s3;s2s4;s1;s2s7;s3;s3;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 0.000000 2.855862 0.000000 2.466706 3.839836 0.000000 1.374212 2.449075 1.514169 0.000000 3.095066 4.762790 1.550966 2.541196 0.000000 2.424401 1.366168 2.575167 1.421924 3.608918 0.000000 1.364190 2.428086 3.712241 2.335302 4.338493 2.710126 0.000000 2.432606 1.366469 4.255412 2.741338 5.034751 2.319670 1.415505 0.000000 2.698925 4.480480 1.106447 2.139082 2.176669 3.311375 3.995884 4.727167 0.000000 3.378713 4.026989 1.105630 2.155028 2.193882 2.663690 4.486137 4.748578 1.784317 0.000000 3.517243 4.640493 2.206134 2.840786 1.105111 3.561276 4.562388 5.038311 3.104781 2.546686 0.000000 4.076272 5.767285 2.197830 3.495904 1.104544 4.537300 5.372975 6.095757 2.500316 2.548469 1.789509 0.000000 2.795229 4.969164 2.188767 2.769383 1.103549 4.010179 4.000326 4.938745 2.532189 3.104556 1.789953 1.792935 0.000000 3.418353 2.095974 2.817925 2.195050 3.859756 1.095619 3.805730 3.301788 3.625413 2.454456 3.689461 4.633341 4.509255 0.000000 2.098088 3.420192 4.564038 3.317438 5.033525 3.805610 1.095493 2.193614 4.705149 5.436097 5.318199 6.031800 4.487991 4.901210 0.000000 3.424589 2.101523 5.350234 3.836175 6.090145 3.304739 2.197016 1.094839 5.800545 5.822317 6.040938 7.163390 5.938549 4.186825 2.557415 0.000000 C6H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:5,3,8,7,6,4,2,1/CRV:3.3,4.3,5.3,6.3,7.2,8.2/rA:16N2N2CC3CC3C3C3HHHHHHHH/rB:;;s1s3;s3;s2s4;s1;s2s7;s3;s3;s5;s5;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;; 4.6783452 1.4982674 1.2296907 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= 2080 NPrTT= 10632 LenC2= 2032 LenP2D= 7666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 1.99D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -342.353545539004 -342.390550310109 -0.037004771105 -342.455774822544 -0.065224512434 -342.455782681814 -0.000007859270 -342.458692522334 -0.002909840520 -342.458881396177 -0.000188873843 -342.458910535722 -0.000029139545 -342.458911933482 -0.000001397760 -342.458947367980 -0.000035434498 -342.458947417181 -0.000000049200 -342.458947440305 -0.000000023124 -342.458947484069 -0.000000043765 -342.458947486011 -0.000000001942 -342.458947486148 -0.000000000137 -342.458947486166 -0.000000000019 -342.458947486170 -0.000000000004 -342.458947486 16 3.408007308308e+02 -1.479519898600e+03 4.544717136851e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11815216. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 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= 4656 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11809900. 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= 4656 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= 3.81D-15 1.96D-09 XBig12= 1.67D+02 5.69D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.81D-15 1.96D-09 XBig12= 5.58D+01 1.66D+00. 48 vectors produced by pass 2 Test12= 3.81D-15 1.96D-09 XBig12= 2.55D-01 8.19D-02. 48 vectors produced by pass 3 Test12= 3.81D-15 1.96D-09 XBig12= 1.03D-04 1.39D-03. 26 vectors produced by pass 4 Test12= 3.81D-15 1.96D-09 XBig12= 7.88D-09 1.01D-05. 4 vectors produced by pass 5 Test12= 3.81D-15 1.96D-09 XBig12= 7.12D-13 9.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 222 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.774 4.881 76.353 -5.606 1.038 44.352 175.076 7.513 161.897 -18.577 6.089 69.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT261.899S 2017-04-28T22:17:25.000+02:00 -14.02186 -14.01899 -9.96019 -9.95273 -9.95035 -9.94937 -9.90935 -9.88997 -0.90802 -0.83866 -0.73606 -0.68112 -0.60617 -0.60057 -0.54651 -0.47565 -0.46446 -0.43417 -0.40455 -0.39210 -0.38180 -0.35951 -0.33894 -0.31616 -0.30939 -0.29383 -0.24994 -0.24947 -0.19930 -0.09086 -0.06409 0.05779 0.09979 0.10308 0.11355 0.12289 0.13196 0.14289 0.15888 0.16542 0.17117 0.17653 0.19486 0.20496 0.23060 0.24661 0.26165 0.26667 0.28151 0.28899 0.31038 0.33522 0.33613 0.33799 0.35898 0.37303 0.38581 0.40514 0.41604 0.42098 0.43671 0.46015 0.49319 0.50762 0.53124 0.57544 0.59722 0.61896 0.66166 0.66675 0.70744 0.77396 0.81466 0.86276 0.88321 0.94035 0.95872 1.00600 1.06780 1.09068 1.09344 1.10308 1.14035 1.19078 1.26472 1.32770 1.37018 1.52779 22.34874 22.38887 22.56319 22.59701 22.63014 22.65706 31.45874 31.53636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C H H H H H H H H -0.018819 0.011499 -0.466918 0.258681 -0.674228 -0.416782 -0.294089 -0.251840 0.228752 0.208102 0.215467 0.221333 0.244760 0.249069 0.240573 0.244440 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.018819 0.011499 -0.030064 0.258681 0.007332 -0.167713 -0.053516 -0.007400 0.00000 3.23199933e-01 -8.66252065e-02 -2.51589312e-02 9.77741890e+01 4.88062640e+00 7.63525715e+01 -5.60599640e+00 1.03829661e+00 4.43517185e+01 -8.0713 -0.0010 -0.0007 -0.0007 6.6326 12.9587 41.1249 127.4970 217.2523 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 41.0005 127.4947 217.2469 264.0733 352.7676 403.5106 497.0268 577.4103 620.7672 765.2303 784.3891 797.4941 847.6885 935.4806 957.6503 970.2491 975.4327 1036.9611 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