Gaussian 09 GINC-KIMIK2070 CBGUSER 000227129 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08769999999998 0 1 AuxInfo=1/0/N:8,9,6,10,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NCC3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s5;s1s3s4;s6;s8;s2s9;s4;s4;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21198.inp" -scrdir="/scratch/" chk=000227129.chk nprocshared=4 mem=3800MB #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 000227129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 2 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 4 4 4 4 5 6 6 8 8 9 9 10 7 5 10 7 17 18 5 7 11 12 6 8 13 9 14 10 15 16 1.2278 1.352 1.3519 1.3789 1.015 1.0146 1.4926 1.5196 1.0975 1.0972 1.3856 1.3904 1.0848 1.3906 1.0858 1.3857 1.0839 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 7 7 17 5 5 5 7 7 11 2 2 4 5 5 8 1 1 3 6 6 9 8 8 10 2 2 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 17 18 18 7 11 12 11 12 12 4 6 6 8 13 13 3 4 4 9 14 14 10 15 15 9 16 16 116.3599 122.2902 120.9625 116.7473 113.7573 109.2667 110.3406 107.7849 108.847 106.567 116.6258 124.0454 119.3287 117.9121 121.8316 120.2562 123.5933 123.7136 112.6923 119.7295 120.1405 120.13 117.9093 121.0017 121.089 124.0437 115.1737 120.7826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 10 10 5 5 17 17 18 18 7 7 11 11 12 12 5 5 11 11 12 12 2 2 4 4 5 5 13 13 6 6 14 14 8 8 15 15 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 5 5 10 10 7 7 7 7 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 6 9 16 1 4 1 4 2 6 2 6 2 6 1 3 1 3 1 3 8 13 8 13 9 14 9 14 10 15 10 15 2 16 2 16 -179.9083 0.0122 -0.0174 179.9926 179.7865 0.0978 -0.1992 -179.8879 -90.0032 90.0724 30.4862 -149.4382 147.3405 -32.584 3.237 -177.0748 -118.082 61.6062 126.71 -53.6018 -0.0016 179.8915 179.9169 -0.19 -0.0048 179.9749 -179.8996 0.0801 0.0001 179.9971 -179.9796 0.0174 0.0116 -179.9989 -179.9854 0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2795 LenP2D= 10206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.86D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00645 0.01872 0.02028 0.02203 0.02228 0.02244 0.02258 0.02334 0.02414 0.02439 0.03287 0.03902 0.04601 0.06204 0.09447 0.13162 0.14428 0.15534 0.15969 0.16004 0.16065 0.16152 0.20157 0.22089 0.22116 0.23631 0.24620 0.25777 0.28811 0.32585 0.34056 0.35052 0.35320 0.35456 0.35614 0.35977 0.41303 0.44307 0.45248 0.45604 0.45987 0.48992 0.49449 0.51581 0.52374 0.56557 0.83340 RFO step: Lambda=-3.26589560D-08. 1 2 0.00024565 0.00000005 0.00000171 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.39473 2.59824 2.57528 2.59708 1.95509 1.92640 2.86972 2.93211 2.09649 2.08095 2.68084 2.66825 2.06820 2.67129 2.06953 2.66857 2.06737 2.07073 2.07463 2.06027 2.07449 2.14351 2.05601 1.89751 1.92799 1.84996 1.85546 1.86728 2.05608 2.11450 2.11228 2.08659 2.08867 2.10793 2.17022 2.10730 2.00439 2.07863 2.09981 2.10474 2.06240 2.12108 2.09969 2.14955 2.02385 2.10979 -3.10536 0.00901 0.00116 -3.13982 3.07084 -0.12486 0.03250 3.11999 -0.85657 2.31221 1.24658 -1.86782 -2.99263 0.17615 -2.50270 0.69086 1.65279 -1.43683 -0.33012 2.86345 -0.01041 3.13089 3.10309 -0.03880 0.00161 -3.14157 -3.13968 0.00033 0.00793 -3.13985 -3.13207 0.00333 -0.00967 3.13127 3.13803 -0.00421 0.00005 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00005 0.00002 -0.00006 0.00001 0.00011 -0.00010 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00008 0.00001 -0.00012 -0.00011 -0.00008 0.00001 0.00019 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00007 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00010 -0.00007 0.00007 0.00001 -0.00010 0.00012 0.00006 0.00028 -0.00034 -0.00037 -0.00023 -0.00026 -0.00024 -0.00027 0.00041 0.00020 0.00044 0.00023 0.00034 0.00013 0.00004 -0.00002 0.00007 0.00001 0.00000 0.00004 0.00006 0.00010 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00003 -0.00006 0.00000 0.00007 -0.00004 0.00002 0.00000 0.00005 -0.00001 0.00007 -0.00007 -0.00001 0.00006 -0.00003 -0.00007 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00008 -0.00003 0.00004 0.00021 -0.00030 -0.00006 0.00000 0.00015 -0.00001 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00011 0.00014 -0.00003 -0.00004 0.00003 0.00001 0.00001 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00017 -0.00006 0.00005 -0.00007 -0.00052 -0.00055 0.00020 0.00017 0.00014 0.00036 0.00004 0.00027 -0.00018 0.00004 0.00003 0.00007 0.00028 0.00032 0.00023 0.00027 0.00000 0.00021 -0.00023 -0.00002 0.00008 -0.00004 -0.00014 -0.00025 -0.00009 -0.00006 0.00003 0.00006 0.00002 0.00015 0.00000 0.00012 0.00008 -0.00006 0.00007 0.00002 -0.00001 0.00000 0.00017 -0.00017 -0.00003 0.00006 0.00000 -0.00009 0.00002 0.00003 0.00000 -0.00005 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00007 0.00011 -0.00038 -0.00005 0.00019 0.00013 0.00001 0.00003 0.00003 -0.00006 0.00000 -0.00002 0.00001 -0.00015 0.00013 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00009 0.00008 -0.00001 -0.00007 0.00008 0.00007 -0.00013 0.00012 -0.00006 -0.00062 -0.00043 0.00026 0.00045 -0.00020 -0.00001 -0.00019 0.00001 -0.00042 -0.00023 0.00044 0.00027 0.00072 0.00055 0.00057 0.00040 0.00003 0.00019 -0.00017 -0.00001 0.00007 0.00000 -0.00008 -0.00016 -0.00009 -0.00003 -0.00001 0.00005 -0.00001 0.00018 -0.00007 0.00012 2.39481 2.59818 2.57535 2.59710 1.95508 1.92640 2.86989 2.93193 2.09646 2.08101 2.68084 2.66816 2.06822 2.67132 2.06953 2.66852 2.06738 2.07072 2.07461 2.06028 2.07448 2.14344 2.05611 1.89713 1.92794 1.85014 1.85559 1.86729 2.05611 2.11453 2.11222 2.08659 2.08865 2.10795 2.17007 2.10742 2.00442 2.07863 2.09983 2.10472 2.06241 2.12100 2.09976 2.14954 2.02378 2.10987 -3.10529 0.00888 0.00127 -3.13988 3.07022 -0.12529 0.03277 3.12044 -0.85677 2.31220 1.24639 -1.86782 -2.99305 0.17592 -2.50226 0.69113 1.65352 -1.43628 -0.32955 2.86384 -0.01037 3.13108 3.10292 -0.03881 0.00169 -3.14157 -3.13976 0.00017 0.00784 -3.13988 -3.13208 0.00338 -0.00968 3.13145 3.13797 -0.00409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.000761 0.000246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.628200e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 3 4 4 4 4 5 6 6 8 8 9 9 10 7 5 10 7 17 18 5 7 11 12 6 8 13 9 14 10 15 16 1.2672 1.3749 1.3628 1.3743 1.0346 1.0194 1.5186 1.5516 1.1094 1.1012 1.4186 1.412 1.0944 1.4136 1.0951 1.4121 1.094 1.0958 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 5 7 7 17 5 5 5 7 7 11 2 2 4 5 5 8 1 1 3 6 6 9 8 8 10 2 2 9 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 17 18 18 7 11 12 11 12 12 4 6 6 8 13 13 3 4 4 9 14 14 10 15 15 9 16 16 118.8678 118.0448 118.8598 122.8143 117.8005 108.7192 110.4655 105.9946 106.3101 106.9874 117.8046 121.1517 121.0249 119.5525 119.6718 120.7756 124.3444 120.7392 114.8433 119.0968 120.3101 120.593 118.1666 121.5292 120.3033 123.1603 115.9579 120.8818 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 10 10 5 5 17 17 18 18 7 7 11 11 12 12 5 5 11 11 12 12 2 2 4 4 5 5 13 13 6 6 14 14 8 8 15 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 5 5 10 10 7 7 7 7 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 6 9 16 1 4 1 4 2 6 2 6 2 6 1 3 1 3 1 3 8 13 8 13 9 14 9 14 10 15 10 15 2 16 2 -177.9241 0.5161 0.0662 -179.8982 175.946 -7.1539 1.8623 178.7624 -49.0776 132.4801 71.4239 -107.0185 -171.4648 10.0929 -143.3944 39.5834 94.6981 -82.3241 -18.9143 164.0635 -0.5962 179.3868 177.7938 -2.2232 0.0923 -179.9985 -179.8905 0.0187 0.4544 -179.9002 -179.4546 0.1908 -0.554 179.4087 179.7961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08769999999998 AuxInfo=1/0/N:8,9,6,10,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NCC3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s5;s1s3s4;s6;s8;s2s9;s4;s4;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.378989 0.000000 2.298330 4.494155 0.000000 2.426467 2.421641 2.413920 0.000000 2.824264 1.351993 3.740727 1.492561 0.000000 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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 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|17 H 1S|2S|18 H 1S|2S 1.13246 0.85923 0.97354 0.83479 1.30219 1.02316 1.07754 0.43910 0.36228 0.21086 1.15976 0.83028 0.89335 0.73704 0.98633 1.09920 0.84635 0.01338 0.18432 0.25184 1.15913 0.83130 0.82642 0.71604 0.97002 1.19197 0.98703 0.18047 0.55592 0.19474 1.17416 0.81408 0.72671 0.69360 0.88472 0.94607 0.90077 0.12200 0.23373 0.17945 1.17437 0.81400 0.77135 0.32169 0.90405 0.89775 0.77912 -0.07630 0.03923 0.16252 1.17433 0.81404 0.75577 0.49625 0.91873 0.94289 0.78675 0.05420 0.15840 0.22115 1.17455 0.81417 0.79572 0.19890 0.86610 0.72932 0.89337 0.06686 0.15814 0.06854 1.17440 0.81411 0.76182 0.48535 0.91914 0.94731 0.75337 0.03297 0.08915 0.20708 1.17435 0.81414 0.75634 0.49107 0.93534 0.92354 0.78398 0.15671 -0.08359 0.23191 1.17439 0.81412 0.77140 0.47466 0.87011 0.97191 0.76364 0.14783 0.17830 0.21123 0.50838 0.21802 0.51369 0.24854 0.51929 0.23615 0.52031 0.23903 0.51823 0.24443 0.52244 0.23233 0.49700 0.18568 0.49104 0.17805 0.8557 2.3063 -3.0388 3.9097 -36.7834 -57.4645 -62.0700 0.6194 -9.8925 -0.8924 15.3226 -5.3585 -9.9640 0.6194 -9.8925 -0.8924 45.8877 6.9629 -6.2690 -12.1564 -0.4852 -5.2283 2.8680 -0.7047 3.7325 -0.2044 -1137.8231 -284.9053 -210.8342 9.8942 -40.6764 -3.1234 -3.2181 -5.6983 1.9039 -303.7317 -290.2365 -86.5192 0.7960 0.0690 1.9270 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:8,9,6,10,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NCC3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s5;s1s3s4;s6;s8;s2s9;s4;s4;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.322479 0.000000 2.336603 2.770136 0.000000 2.454258 2.478798 2.467389 0.000000 3.714023 1.374931 2.971132 1.518590 0.000000 4.692389 2.433313 4.303837 2.557222 1.418639 0.000000 1.267236 3.080781 1.374315 1.551603 2.628968 3.802191 0.000000 5.954643 2.826815 5.209326 3.846250 2.445843 1.411977 4.978154 0.000000 6.355640 2.440616 5.085289 4.316823 2.799089 2.435798 5.228767 1.413585 0.000000 5.612275 1.362780 3.982858 3.734572 2.357294 2.766835 4.394131 2.424238 1.412147 0.000000 2.964644 2.845897 2.874921 1.109415 2.149020 3.181186 2.141708 4.388818 4.765483 4.094899 0.000000 2.533445 3.391456 3.339501 1.101193 2.165209 2.648552 2.140042 4.055275 4.832211 4.518721 1.776874 0.000000 4.706870 3.415326 4.849295 2.765749 2.178885 1.094444 4.060316 2.184699 3.435868 3.860834 3.392614 2.400291 0.000000 6.796744 3.921946 6.240590 4.734195 3.442276 2.180327 5.912932 1.095148 2.184794 3.426685 5.278525 4.755780 2.524684 0.000000 7.415382 3.419143 6.047516 5.409597 3.892396 3.440056 6.284041 2.193733 1.094004 2.179459 5.830209 5.914697 4.360914 2.543059 0.000000 6.248019 2.089301 4.321411 4.567892 3.327793 3.861867 5.009966 3.429357 2.187090 1.095781 4.832955 5.451575 4.955405 4.352418 2.526593 0.000000 3.235522 1.940552 1.034588 2.564809 2.558505 3.915634 2.072708 4.616891 4.285439 3.069354 2.895490 3.586813 4.654988 5.691750 5.198538 3.319837 0.000000 2.586031 3.678231 1.019405 3.410965 3.962256 5.258402 2.068900 6.124420 5.932405 4.788601 3.791085 4.181421 5.779201 7.145586 6.841690 4.985178 1.803508 0.000000 3.3281197 0.8004144 0.6737255 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2802 LenP2D= 10249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.89D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.482135690091 -455.422306131837 0.059829558254 -455.612189976537 -0.189883844700 -455.624098866394 -0.011908889857 -455.683212087463 -0.059113221069 -455.686099499677 -0.002887412214 -455.686308474767 -0.000208975090 -455.686362224846 -0.000053750079 -455.686365830516 -0.000003605670 -455.686304892846 0.000060937670 -455.686304967540 -0.000000074694 -455.686305007233 -0.000000039694 -455.686305051290 -0.000000044057 -455.686305058884 -0.000000007595 -455.686305059534 -0.000000000650 -455.686305059546 -0.000000000012 -455.686305059560 -0.000000000014 -455.686305060 17 4.541291922081e+02 -2.040416921546e+03 6.421130470071e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055586. IVT= 60346 IEndB= 60346 NGot= 498073600 MDV= 474984964 LenX= 474984964 LenY= 474971067 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.36650169e-01 9.07373296e-01 -1.19555535e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008152916 -0.002309178 0.047190787 0.000929985 -0.007135895 -0.001636906 0.012763768 0.001345494 -0.004724423 0.002476427 -0.002530183 -0.013224929 0.021598366 -0.006039796 -0.008108234 -0.006179710 0.013554854 0.002719759 0.007278502 0.002170957 -0.030347385 -0.009404765 0.018178052 0.003746772 -0.013115926 0.003041587 0.004481415 0.000533778 -0.021148871 0.000116179 -0.000099150 -0.005406436 -0.002595014 0.001292500 0.005528656 -0.003127199 0.004897599 0.004360569 -0.001180273 -0.003535519 0.005895732 0.001263572 -0.006643026 -0.001470366 0.002030943 -0.003979677 -0.007127440 0.001072918 -0.001340832 -0.000122817 -0.003872127 0.000680597 -0.000784920 0.006194144 0.047190787 0.010480992 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -455.704180430018 -455.704193765856 -0.000013335837 -455.704193745913 0.000000019942 -455.704193853137 -0.000000107223 -455.704193876939 -0.000000023802 -455.704193881799 -0.000000004860 -455.704193881927 -0.000000000128 -455.704193881995 -0.000000000068 -455.704193881993 0.000000000002 -455.704193882 9 4.535148537698e+02 -2.028321400566e+03 6.362332197911e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055503. IVT= 60346 IEndB= 60346 NGot= 498073600 MDV= 474984964 LenX= 474984964 LenY= 474971067 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 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 -18.720219 -14.019961 -13.999214 -9.995412 -9.967627 -9.956520 -9.942055 -9.933249 -9.932307 -9.914414 -0.931182 -0.885501 -0.811288 -0.748054 -0.732294 -0.662902 -0.590581 -0.573817 -0.522375 -0.484630 -0.474511 -0.451513 -0.435170 -0.415392 -0.403269 -0.374167 -0.365006 -0.361216 -0.342431 -0.330635 -0.314980 -0.277397 -0.253690 -0.231322 -0.213800 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0.10066 -0.00456 0.04821 0.00689 -0.00434 -0.02225 -0.08131 -0.02680 0.08759 0.17462 -0.05763 0.38004 -0.01940 -0.01642 0.00627 0.27118 0.21388 0.64082 0.32588 0.36080 0.53454 0.21334 -0.25720 -0.65156 -0.27143 0.05455 -0.40661 0.41344 -0.15004 -0.07585 -0.00168 0.00085 -0.00380 -0.00604 -0.00415 0.00222 0.00162 -0.00054 -0.00761 -0.00121 -0.00263 -0.00003 0.00008 0.00049 0.00034 0.00038 0.00037 0.00033 0.00020 0.00051 0.00143 0.01729 -0.00524 0.00027 -0.00330 -0.01079 -0.02004 -0.00488 0.03165 -0.07970 0.03862 0.03524 -0.06141 0.03528 0.05761 -0.00085 0.03424 -0.02015 -0.05744 -0.06767 0.06288 0.01090 -0.01016 -0.01023 0.04456 -0.00503 -0.02926 0.04451 -0.01261 0.01892 0.20313 -0.92568 1.08050 0.35839 0.02543 0.71655 0.87269 0.20495 0.34128 -0.51397 -0.06393 -0.61516 -0.53106 -0.10503 0.17392 0.00375 -0.15350 -0.63321 -0.10189 -0.38942 0.33609 0.19542 -0.01634 0.13241 0.25803 -0.26768 0.30714 -0.07334 0.11637 -0.04970 -0.13596 -0.14405 -0.49703 -0.01851 -0.14410 -0.18053 0.09007 -0.02147 -0.06998 0.11825 0.04523 -0.24778 -0.40783 -0.25659 0.67092 -0.68237 0.44249 -1.50104 -0.17820 -0.90171 0.32339 -1.12281 -1.23726 -0.92595 0.10335 -0.75635 -0.20109 -0.08520 -0.45020 -0.28425 -0.06478 0.13845 0.53443 -0.64068 0.12593 0.01137 -0.27385 -0.04779 -0.01254 0.00648 0.01883 -0.00579 -0.05023 -0.00873 -0.02157 -0.01161 -0.01936 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 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 17 H 1S 2S 18 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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|17 H 1S|2S|18 H 1S|2S 1.13252 0.85921 0.97349 0.85209 1.10700 1.16698 1.10285 0.29719 0.37170 0.40792 1.15970 0.83041 0.87725 0.76648 1.05561 1.02058 0.86606 0.20700 0.09288 0.25021 1.15916 0.83126 0.82943 0.72390 1.03072 0.99873 1.10783 0.26112 0.22470 0.44219 1.17421 0.81413 0.72586 0.69024 0.85434 0.94379 0.90596 0.06142 0.23118 0.18874 1.17446 0.81405 0.77066 0.35864 0.90979 0.85697 0.77248 -0.02898 -0.03675 0.15762 1.17439 0.81409 0.75572 0.52541 0.89558 0.93354 0.78704 0.02517 0.19944 0.21926 1.17461 0.81420 0.79262 0.23729 0.86908 0.82747 0.76245 0.09284 0.07448 0.16049 1.17445 0.81415 0.76268 0.50329 0.91644 0.92146 0.75427 0.09674 0.03465 0.18982 1.17440 0.81419 0.75639 0.51487 0.92085 0.90584 0.78752 0.12908 -0.05013 0.22686 1.17443 0.81417 0.77023 0.48710 0.86019 0.95173 0.76793 0.14529 0.16933 0.20456 0.50253 0.23882 0.50860 0.24540 0.51382 0.24082 0.51429 0.24120 0.51292 0.25063 0.51646 0.23834 0.46499 0.15849 0.49049 0.18925 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.270959 -0.126178 -0.609051 -0.589876 0.251059 -0.329632 0.194481 -0.167962 -0.179872 -0.344971 0.258647 0.246002 0.245364 0.244512 0.236449 0.245207 0.376523 0.320257 0.00000 -2.07663554e+00 -5.83402469e-01 2.19927847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2783 -1.4829 0.5590 5.5110 -67.6388 -54.8132 -58.2371 -10.7961 0.5113 -3.4692 -7.4091 5.4165 1.9926 -10.7961 0.5113 -3.4692 -133.5613 -28.6980 24.5769 -30.3846 -50.4365 33.1013 -9.5266 -9.8010 13.3266 0.4141 -1783.0064 -374.8636 -166.8864 -225.3297 128.7185 -71.1102 41.6262 91.2811 59.3744 -343.0262 -294.0030 -97.3838 11.6055 38.1463 -14.7761 0 -455.7041939 7.982E-9 2.299E-5 -5.5085037,4.0270678,1.4814359,-8.0266146,0.3801389,-2.5792528 C01 [X(C7H8N2O1)] -2.0766355 -0.5834025 0.2199278 @ 0.000045837 0.000019497 0.000023980 0.000000212 0.000015078 -0.000023158 0.000047138 -0.000003487 -0.000011250 0.000080721 -0.000016832 0.000009380 -0.000041628 -0.000028431 0.000020988 -0.000015868 -0.000024793 0.000019121 -0.000066919 -0.000002523 -0.000026535 0.000017554 0.000023715 -0.000025582 0.000023600 -0.000022366 -0.000007006 -0.000029950 0.000009505 0.000015735 -0.000022999 -0.000001388 0.000008827 -0.000009110 0.000018509 -0.000002991 -0.000000064 0.000006345 -0.000009945 0.000001059 -0.000001762 -0.000000707 -0.000008220 0.000005192 -0.000003575 0.000004433 0.000000494 -0.000008722 -0.000023434 -0.000001239 0.000012767 -0.000002361 0.000004485 0.000008672 128.08769999999998 AuxInfo=1/0/N:8,9,6,10,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NCC3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s5;s1s3s4;s6;s8;s2s9;s4;s4;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000227129 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:8,9,6,10,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NCC3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s5;s1s3s4;s6;s8;s2s9;s4;s4;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22240.inp" -scrdir="/scratch/" chk=000227129-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 000227129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 2 2 0 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 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| 0.000109 0.000036 0.008923 0.003921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.627969e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 482.8691484118 116 272 116 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:8,9,6,10,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NCC3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s5;s1s3s4;s6;s8;s2s9;s4;s4;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.322479 0.000000 2.336603 2.770137 0.000000 2.454257 2.478798 2.467389 0.000000 3.714023 1.374930 2.971132 1.518590 0.000000 4.692389 2.433313 4.303837 2.557222 1.418639 0.000000 1.267236 3.080781 1.374316 1.551602 2.628967 3.802190 0.000000 5.954643 2.826815 5.209326 3.846250 2.445843 1.411977 4.978154 0.000000 6.355641 2.440616 5.085289 4.316823 2.799089 2.435798 5.228767 1.413585 0.000000 5.612274 1.362780 3.982859 3.734572 2.357294 2.766835 4.394130 2.424238 1.412147 0.000000 2.964644 2.845897 2.874921 1.109415 2.149020 3.181185 2.141708 4.388818 4.765483 4.094899 0.000000 2.533444 3.391456 3.339501 1.101193 2.165209 2.648552 2.140041 4.055275 4.832211 4.518721 1.776874 0.000000 4.706870 3.415326 4.849295 2.765749 2.178885 1.094445 4.060316 2.184699 3.435868 3.860834 3.392615 2.400291 0.000000 6.796744 3.921946 6.240590 4.734195 3.442276 2.180327 5.912931 1.095148 2.184794 3.426685 5.278525 4.755779 2.524684 0.000000 7.415383 3.419144 6.047516 5.409597 3.892396 3.440056 6.284041 2.193734 1.094004 2.179459 5.830209 5.914698 4.360915 2.543059 0.000000 6.248019 2.089301 4.321412 4.567891 3.327792 3.861866 5.009966 3.429357 2.187090 1.095781 4.832954 5.451575 4.955405 4.352417 2.526593 0.000000 3.235523 1.940552 1.034589 2.564809 2.558505 3.915633 2.072708 4.616891 4.285439 3.069354 2.895490 3.586814 4.654989 5.691750 5.198538 3.319836 0.000000 2.586032 3.678231 1.019404 3.410964 3.962256 5.258401 2.068900 6.124419 5.932405 4.788600 3.791084 4.181421 5.779201 7.145585 6.841689 4.985178 1.803508 0.000000 C7H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:8,9,6,10,4,5,7,3,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.2,10.1/rA:18O1N2NCC3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s5;s1s3s4;s6;s8;s2s9;s4;s4;s6;s8;s9;s10;s3;s3;/rC:;;;;;;;;;;;;;;;;;; 3.3281204 0.8004143 0.6737256 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= 2926 NPrTT= 15112 LenC2= 2802 LenP2D= 10249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.89D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.515792786173 -455.111294835708 0.404497950465 -455.493452416459 -0.382157580751 -455.678930346702 -0.185477930242 -455.689865777177 -0.010935430475 -455.702686453366 -0.012820676190 -455.704143444913 -0.001456991546 -455.704203874647 -0.000060429734 -455.704228315789 -0.000024441142 -455.704228454438 -0.000000138649 -455.704186594484 0.000041859954 -455.704186642118 -0.000000047634 -455.704186693584 -0.000000051466 -455.704186730834 -0.000000037251 -455.704186736824 -0.000000005990 -455.704186737302 -0.000000000477 -455.704186737349 -0.000000000048 -455.704186737357 -0.000000000008 -455.704186737363 -0.000000000006 -455.704186737 19 4.535148924187e+02 -2.028321617807e+03 6.362333902388e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24055695. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24049694. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 2.43D+02 6.77D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 7.14D+01 1.98D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 2.33D-01 5.73D-02. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 9.07D-05 1.22D-03. 36 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 1.48D-08 1.77D-05. 4 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 1.64D-12 1.41D-07. 1 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 5.10D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 125.195 -5.102 94.943 4.262 1.463 46.643 226.448 -23.200 201.479 11.216 10.718 74.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT412.100S Mon Jan 8 07:00:55 2018 -18.72022 -14.01996 -13.99921 -9.99541 -9.96762 -9.95651 -9.94205 -9.93325 -9.93230 -9.91442 -0.93118 -0.88550 -0.81129 -0.74805 -0.73229 -0.66290 -0.59058 -0.57381 -0.52237 -0.48463 -0.47451 -0.45151 -0.43517 -0.41539 -0.40327 -0.37416 -0.36500 -0.36122 -0.34243 -0.33063 -0.31498 -0.27739 -0.25368 -0.23132 -0.21380 -0.18991 -0.08089 -0.06506 -0.00899 0.06178 0.08362 0.09284 0.10851 0.11137 0.11314 0.12970 0.14351 0.15623 0.16842 0.18035 0.19746 0.21771 0.22830 0.24134 0.25212 0.26090 0.27040 0.29277 0.30924 0.31626 0.33101 0.33189 0.34672 0.35200 0.35809 0.36561 0.37900 0.38375 0.39553 0.41933 0.42261 0.44131 0.47120 0.50101 0.50907 0.51749 0.53667 0.54826 0.57115 0.59074 0.60671 0.64114 0.67199 0.69048 0.77059 0.80145 0.82703 0.83662 0.86036 0.87410 0.88114 0.89760 0.94335 0.96403 1.02307 1.03921 1.08330 1.09975 1.16320 1.17685 1.23636 1.29225 1.33844 1.38487 1.44429 1.67348 22.29951 22.43919 22.47327 22.53246 22.60976 22.64633 22.71279 31.46506 31.51228 41.56197 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.270967 -0.126325 -0.609088 -0.589878 0.251221 -0.329690 0.194516 -0.167950 -0.179894 -0.344918 0.258648 0.245996 0.245365 0.244515 0.236433 0.245219 0.376545 0.320252 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.270967 -0.126325 0.087709 -0.085234 0.251221 -0.084325 0.194516 0.076565 0.056539 -0.099699 0.00000 -2.12847613e+00 3.79193102e-01 1.62337951e-01 1.25194564e+02 -5.10225454e+00 9.49433911e+01 4.26243455e+00 1.46335836e+00 4.66430033e+01 -7.0265 -3.5834 0.0004 0.0004 0.0004 10.0683 42.3303 76.5343 143.8154 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 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|A|A|A 42.3177 76.5185 143.8148 236.9296 318.8629 360.5404 406.8423 453.8859 502.3196 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