Gaussian 09 GINC-KIMIK2033 CBGUSER 000069134 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.08709999999996 0 1 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4;s6s7;s5;s7s9;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1098.inp" -scrdir="/scratch/" chk=000069134.chk nprocshared=4 mem=7GB #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 000069134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 R19 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 19 11 6 15 16 7 17 18 6 9 11 8 8 10 12 10 13 14 1.3601 0.9811 1.2336 1.4127 1.0116 1.0105 1.4103 1.0114 1.0114 1.3948 1.3949 1.4575 1.3948 1.3948 1.3949 1.0881 1.3948 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 15 7 7 17 6 6 9 3 3 5 4 4 8 6 6 7 5 5 10 7 7 9 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 15 16 16 17 18 18 9 11 11 5 8 8 8 10 10 7 12 12 10 13 13 9 14 14 2 5 5 111.8585 119.7101 120.8502 119.4339 120.0312 120.0512 119.9176 120.0049 121.352 118.643 120.8904 119.1112 119.9984 120.0219 119.9808 119.9974 120.0028 120.0724 119.9248 119.9963 121.8311 118.1674 120.0002 120.6769 119.3226 122.3382 112.3586 125.3032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 19 19 15 15 16 16 17 17 18 18 9 9 11 11 6 6 11 11 6 6 9 9 3 3 5 5 4 4 10 10 4 4 8 8 5 5 13 13 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 6 6 6 6 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 5 5 8 5 8 8 10 8 10 3 8 3 8 10 13 10 13 1 2 1 2 7 12 7 12 6 12 6 12 9 14 9 14 7 14 7 14 -0.0459 -179.9845 -179.87 0.1317 -0.7505 179.2512 -179.9569 0.0551 -0.055 179.957 -179.9893 0.009 0.0028 -179.9989 -0.0137 179.1391 179.994 -0.8533 149.9431 -29.9933 -30.0647 149.9989 179.9983 0.0053 0.0 -179.993 -179.9923 0.0007 -0.0043 179.9887 179.9875 0.1762 -0.0004 -179.8118 0.0094 179.8234 -179.1741 0.6399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3236 LenP2D= 11669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 3.90D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00949 0.01525 0.01554 0.01556 0.01836 0.01907 0.01978 0.02057 0.02138 0.02156 0.02157 0.02157 0.02175 0.02289 0.04509 0.06285 0.14599 0.15296 0.15959 0.16000 0.16000 0.16002 0.16016 0.16296 0.21935 0.23279 0.24328 0.24685 0.24902 0.25001 0.26896 0.34402 0.34912 0.35147 0.35186 0.36079 0.41124 0.42887 0.43917 0.44741 0.45080 0.45728 0.45741 0.45794 0.46156 0.46574 0.47096 0.49984 0.51249 0.69109 0.85801 RFO step: Lambda=-1.10066676D-06. 1 2 0.00098679 0.00000089 0.00000134 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D37 D38 2.66523 1.87839 2.41199 2.60784 1.92045 1.94275 2.62844 1.91964 1.91992 2.73835 2.69595 2.74834 2.68778 2.67348 2.71422 2.07437 2.63400 2.06691 2.07063 1.87299 2.10576 2.05368 2.12374 2.10456 2.11440 2.06423 2.06960 2.09964 2.11394 2.10129 2.10517 2.07672 2.10770 2.08671 2.08878 2.11555 2.07795 2.08968 2.13199 2.05382 2.09737 2.08372 2.09223 2.10723 2.07680 1.99295 2.21343 0.00007 -3.14119 -3.13960 0.00023 0.00041 3.14025 3.14008 -0.00065 -0.00138 3.14108 3.14101 0.00115 -0.00058 -3.14044 -0.00019 3.14093 3.14140 -0.00066 3.14019 -0.00104 -0.00140 3.14055 -3.14094 0.00072 -0.00108 3.14057 -3.14068 0.00085 0.00004 3.14157 -3.14152 -0.00043 0.00093 -3.14116 -0.00085 3.14125 3.14122 0.00013 -0.00017 0.00007 0.00001 0.00015 -0.00002 0.00014 0.00004 -0.00001 -0.00002 0.00029 -0.00008 0.00006 0.00001 -0.00013 -0.00006 -0.00003 -0.00013 -0.00003 -0.00003 0.00018 -0.00004 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00006 0.00035 -0.00029 0.00031 -0.00022 -0.00009 0.00001 -0.00001 0.00000 0.00006 -0.00002 -0.00004 0.00005 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00027 0.00010 0.00017 0.00000 -0.00001 -0.00004 0.00003 0.00002 0.00009 0.00002 -0.00001 0.00001 -0.00001 0.00005 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00003 -0.00005 -0.00004 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00024 -0.00007 -0.00018 0.00031 -0.00005 -0.00003 0.00017 -0.00004 -0.00004 0.00020 -0.00023 -0.00050 -0.00030 -0.00042 -0.00026 -0.00008 -0.00024 -0.00010 -0.00013 0.00011 -0.00005 0.00034 -0.00030 0.00010 0.00004 -0.00014 -0.00010 0.00047 -0.00037 0.00045 -0.00032 -0.00013 0.00008 -0.00002 -0.00006 0.00019 -0.00003 -0.00017 0.00004 -0.00004 0.00000 0.00006 -0.00014 0.00008 -0.00065 0.00032 0.00031 -0.00012 -0.00029 -0.00074 0.00060 -0.00005 0.00128 0.00043 0.00016 0.00014 -0.00013 0.00073 -0.00058 0.00117 -0.00014 0.00000 0.00009 -0.00044 -0.00034 0.00072 0.00054 0.00116 0.00098 -0.00065 -0.00080 0.00066 0.00052 -0.00043 -0.00028 -0.00016 -0.00002 -0.00016 0.00048 -0.00043 0.00021 0.00051 -0.00014 0.00041 -0.00024 -0.00046 0.00017 0.00015 -0.00005 0.00000 0.00022 -0.00011 0.00002 0.00001 0.00004 0.00009 0.00051 0.00029 0.00021 0.00015 0.00002 0.00003 0.00004 0.00006 0.00066 -0.00008 -0.00022 0.00030 -0.00006 -0.00004 0.00009 0.00006 0.00005 -0.00011 0.00008 -0.00005 -0.00003 -0.00003 0.00003 0.00000 -0.00006 -0.00002 0.00007 0.00002 0.00003 -0.00005 0.00001 0.00010 -0.00011 0.00002 0.00010 -0.00012 0.00009 -0.00013 -0.00081 0.00001 0.00002 0.00084 0.00022 -0.00033 0.00033 -0.00022 0.00052 -0.00028 -0.00002 -0.00082 0.00011 0.00016 0.00066 0.00071 0.00056 0.00033 0.00000 -0.00023 -0.00069 -0.00056 0.00012 0.00024 -0.00034 -0.00047 0.00021 0.00008 0.00017 0.00009 -0.00038 -0.00046 0.00021 0.00030 0.00017 0.00025 -0.00022 0.00009 -0.00003 0.00026 -0.00005 0.00019 0.00006 -0.00002 -0.00003 0.00024 -0.00014 0.00001 -0.00001 -0.00021 -0.00011 -0.00006 -0.00021 -0.00006 -0.00007 0.00078 -0.00012 0.00013 0.00000 0.00004 0.00001 -0.00005 -0.00004 0.00052 -0.00049 0.00054 -0.00038 -0.00016 0.00005 0.00001 -0.00006 0.00014 -0.00005 -0.00009 0.00005 -0.00001 -0.00004 0.00006 -0.00004 -0.00003 -0.00062 0.00043 0.00019 -0.00003 -0.00041 -0.00155 0.00060 -0.00003 0.00212 0.00065 -0.00017 0.00047 -0.00035 0.00126 -0.00086 0.00115 -0.00097 0.00011 0.00025 0.00022 0.00036 0.00128 0.00086 0.00116 0.00075 -0.00134 -0.00136 0.00078 0.00076 -0.00077 -0.00075 0.00005 0.00007 0.00001 0.00056 -0.00080 -0.00025 0.00072 0.00016 0.00058 0.00002 2.66501 1.87848 2.41196 2.60810 1.92040 1.94295 2.62850 1.91962 1.91989 2.73858 2.69581 2.74835 2.68778 2.67327 2.71411 2.07431 2.63380 2.06685 2.07056 1.87377 2.10564 2.05381 2.12374 2.10460 2.11440 2.06418 2.06957 2.10017 2.11345 2.10183 2.10480 2.07656 2.10774 2.08672 2.08873 2.11569 2.07791 2.08959 2.13204 2.05381 2.09733 2.08379 2.09219 2.10721 2.07618 1.99338 2.21363 0.00004 3.14158 -3.14115 0.00084 0.00038 -3.14082 3.14073 -0.00081 -0.00092 3.14073 -3.14091 0.00030 0.00057 -3.14141 -0.00008 3.14118 -3.14156 -0.00029 3.14147 -0.00017 -0.00024 3.14130 3.14091 -0.00064 -0.00030 3.14133 -3.14145 0.00010 0.00009 -3.14155 -3.14151 0.00013 0.00013 -3.14141 -0.00013 3.14141 -3.14139 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000349 0.000095 0.003309 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018795e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 10 11 19 11 6 15 16 7 17 18 6 9 11 8 8 10 12 10 13 14 1.4104 0.994 1.2764 1.38 1.0163 1.0281 1.3909 1.0158 1.016 1.4491 1.4266 1.4544 1.4223 1.4147 1.4363 1.0977 1.3939 1.0938 1.0957 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 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 11 6 6 15 7 7 17 6 6 9 3 3 5 4 4 8 6 6 7 5 5 10 7 7 9 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 15 16 16 17 18 18 9 11 11 5 8 8 8 10 10 7 12 12 10 13 13 9 14 14 2 5 5 107.3145 120.6512 117.6675 121.6813 120.5824 121.1461 118.2715 118.5795 120.3007 121.1198 120.395 120.6175 118.9874 120.7622 119.5594 119.6784 121.2122 119.058 119.7299 122.1539 117.6755 120.1706 119.3886 119.8759 120.7355 118.9918 114.1878 126.8204 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 19 19 15 15 16 16 17 17 18 18 9 9 11 11 6 6 11 11 6 6 9 9 3 3 5 5 4 4 10 10 4 4 8 8 5 5 13 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 11 11 6 6 6 6 7 7 7 7 6 6 6 6 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 2 5 5 8 5 8 8 10 8 10 3 8 3 8 10 13 10 13 1 2 1 2 7 12 7 12 6 12 6 12 9 14 9 14 7 14 7 0.0042 180.0232 -179.8858 0.0133 0.0238 -180.0771 179.9132 -0.037 -0.0793 179.9705 -180.0332 0.066 -0.0333 -179.9341 -0.0111 179.9622 -180.0109 -0.0376 179.9199 -0.0594 -0.0803 179.9404 180.0374 0.0411 -0.062 179.9417 -179.9478 0.0485 0.0023 -180.0014 -179.9959 -0.0246 0.0534 -179.9753 -0.0488 179.9802 -180.0215 -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 = 0.0001|-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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13228 0.85946 0.95004 0.87097 1.07323 1.15901 1.24766 0.27216 0.36716 0.48439 1.13244 0.85927 0.96594 0.85550 1.21979 1.13314 1.05627 0.35398 0.33180 0.37458 1.15903 0.83139 0.81109 0.76578 0.99658 0.94493 1.21124 0.23097 0.19786 0.56026 1.15903 0.83141 0.81051 0.76022 0.94427 0.98316 1.22461 0.20176 0.21717 0.57519 1.17411 0.81400 0.74529 0.37957 0.88515 0.92537 0.89016 -0.06311 -0.13160 0.24970 1.17441 0.81389 0.76904 0.32361 0.93170 0.86704 0.77326 -0.10326 -0.08704 0.16825 1.17444 0.81404 0.77462 0.27665 0.82916 0.96689 0.77050 -0.07808 -0.29400 0.17060 1.17415 0.81416 0.73515 0.52393 0.90743 0.91364 0.87575 0.19509 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4.284279 2.688552 0.000000 6.405920 6.553086 4.873551 0.000000 2.405247 2.443209 2.455157 4.249113 0.000000 3.751780 2.959311 1.380009 3.743535 1.449071 0.000000 5.054881 5.180916 3.730716 1.390911 2.858273 2.471836 0.000000 4.877705 4.376775 2.434488 2.439074 2.473946 1.422314 1.414745 0.000000 2.770330 3.711205 3.738521 3.708619 1.426634 2.472446 2.443498 2.820833 0.000000 4.163382 4.906077 4.243142 2.443094 2.468740 2.863133 1.436304 2.465095 1.393854 0.000000 1.410380 1.276368 2.881820 5.703449 1.454361 2.518247 4.312630 3.807650 2.509009 3.795813 0.000000 5.864094 5.058373 2.668076 2.681469 3.467463 2.178201 2.178703 1.097708 3.918534 3.460523 4.692061 0.000000 2.368568 3.976853 4.612803 4.600134 2.163584 3.453735 3.441084 3.914455 1.093762 2.161376 2.700489 5.012163 0.000000 4.793598 5.857604 5.338848 2.680899 3.461485 3.958840 2.198065 3.456233 2.169003 1.095730 4.677027 4.363969 2.503558 0.000000 5.300440 3.618979 1.016259 4.988626 3.381681 2.089777 4.053582 2.645718 4.558838 4.841156 3.897801 2.441443 5.505184 5.920973 0.000000 3.860182 1.877598 1.028060 5.768974 2.612687 2.068545 4.537691 3.349889 4.027227 4.807191 2.472671 3.689168 4.722325 5.887961 1.785248 0.000000 6.795226 7.234878 5.778297 1.015829 4.839155 4.565921 2.098635 3.360503 4.027251 2.643022 6.273484 3.694078 4.748287 2.444981 5.963498 6.625820 0.000000 7.141445 7.009392 5.002119 1.015977 4.859403 4.077960 2.104436 2.662602 4.541247 3.373441 6.297189 2.470033 5.500232 3.695104 4.908391 5.975631 1.744071 0.000000 0.994000 2.330870 4.751205 7.356767 3.237006 4.462532 5.990667 5.696016 3.756802 5.150650 1.952351 6.626483 3.339621 5.785501 5.754000 4.135048 7.775934 8.058807 0.000000 2.2166571 0.7631206 0.5676857 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3228 LenP2D= 11626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.615797769568 -530.631545147660 -0.015747378092 -530.777701110104 -0.146155962444 -530.172366375235 0.605334734869 -530.797850407328 -0.625484032093 -530.860649254474 -0.062798847146 -530.861224284657 -0.000575030182 -530.861280622450 -0.000056337793 -530.861294575867 -0.000013953417 -530.861296075785 -0.000001499918 -530.861296059260 0.000000016525 -530.861296203304 -0.000000144044 -530.861296168829 0.000000034475 -530.861296253384 -0.000000084555 -530.861296259997 -0.000000006613 -530.861296260062 -0.000000000065 -530.861296260080 -0.000000000018 -530.861296260078 0.000000000002 -530.861296260 18 5.289577433752e+02 -2.420852673838e+03 7.714315574974e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22377586e+00 -1.50523757e-01 -3.33693688e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.003400767 0.031054880 -0.012200865 0.035583015 -0.033612533 0.009436730 -0.014895396 0.014061240 -0.002709510 0.016179216 0.000445830 0.000036935 0.024308767 0.020411261 -0.000672650 0.014537531 -0.050586984 0.000688035 -0.036751180 -0.009172944 -0.001355132 -0.008002183 -0.009097934 -0.001127277 -0.019841600 0.010777671 -0.001449485 0.009047393 0.025276253 0.003130636 -0.031513621 0.001759759 -0.000303938 -0.002182378 -0.005284022 -0.000649432 0.005983308 0.001311850 -0.001197212 -0.004444598 0.004377216 0.000896953 -0.002282692 -0.002677486 -0.000764115 0.006913471 0.002112936 0.005529856 -0.003207622 0.001836700 0.000246222 -0.003580696 -0.001849186 -0.000222929 0.010748496 -0.001144505 0.002687178 0.050586984 0.014667505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -530.879408217243 -530.879426569370 -0.000018352127 -530.879422574006 0.000003995364 -530.879427152138 -0.000004578133 -530.879427312711 -0.000000160573 -530.879427325737 -0.000000013025 -530.879427326969 -0.000000001232 -530.879427327114 -0.000000000145 -530.879427327118 -0.000000000004 -530.879427327116 0.000000000002 -530.879427327 10 5.283587384720e+02 -2.405219347524e+03 7.639740561708e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.789702 -18.744987 -14.017751 -13.997788 -10.016590 -9.958643 -9.956852 -9.904010 -9.903730 -9.894294 -9.894091 -0.993212 -0.910323 -0.850713 -0.835529 -0.750932 -0.682390 -0.661283 -0.588487 -0.562827 -0.533957 -0.490025 -0.482389 -0.459538 -0.456341 -0.412514 -0.403763 -0.381324 -0.380556 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15.954958 2.485910 2.805295 1.845864 1.914335 1.630312 1.695106 1.686157 1.788227 1.441171 1.648399 1.378052 1.510010 1.522185 1.574242 1.618004 2.065005 1.330665 1.388874 1.789676 1.609055 1.219079 2.040029 1.613039 1.375776 2.282220 1.376910 2.474155 1.521563 1.533424 1.935154 1.552415 1.918781 1.280472 1.572708 1.312815 1.208972 1.364718 1.929434 1.753189 1.901600 1.461817 1.857153 1.723652 1.615029 1.376661 1.135389 1.607855 1.241884 1.561319 1.184386 1.376738 1.229468 1.404155 1.790520 2.344879 2.259531 1.522218 1.945998 2.057792 1.578522 2.132504 1.763214 1.524558 2.552014 2.218095 2.442399 2.050877 1.971385 2.595522 1.652219 2.484020 1.871676 2.682156 2.544935 2.510746 2.755401 2.697405 2.860803 2.218081 2.411637 2.658775 2.624904 2.651183 2.883229 2.921905 3.132272 2.934101 2.901144 3.026694 2.852675 2.976743 3.026813 2.846598 2.922033 2.874026 2.646026 2.698315 2.721992 2.820076 3.140322 3.550240 3.300178 4.857899 5.211599 57.413822 57.404887 57.400997 57.407380 57.396089 57.398056 57.380765 80.070869 80.071716 105.853115 105.841278 5.283587384720D+02 PT637.100S Sat Jun 3 14:29:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.416363 -0.282720 -0.709127 -0.707341 0.131367 0.369101 0.595172 -0.615972 -0.300340 -0.488102 0.092929 0.216741 0.258151 0.224870 0.295013 0.351804 0.306253 0.301969 0.376594 0.00000 -9.95864 -9.95685 -9.90401 -9.90373 -9.89429 -9.89409 -0.99321 -0.91032 -0.85071 -0.83553 -0.75093 -0.68239 -0.66128 -0.58849 -0.56283 -0.53396 -0.49002 -0.48239 -0.45954 -0.45634 -0.41251 -0.40376 -0.38132 -0.38056 -0.36631 -0.35233 -0.34397 -0.32348 -0.30619 -0.30113 -0.25435 -0.25166 -0.21917 -0.18405 -0.17302 -0.06072 -0.01687 0.02720 0.05174 0.05629 0.07891 0.09683 0.10947 0.12805 0.14470 0.15435 0.16998 0.17834 0.19492 0.20495 0.22322 0.23626 0.25176 0.26896 0.27787 0.29017 0.30452 0.31160 0.33704 0.34310 0.36457 0.37862 0.38745 0.38766 0.39682 0.39810 0.41053 0.41792 0.43132 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78970 -18.74499 -14.01775 -13.99779 -10.01659 -9.95864 -9.95685 -9.90401 -9.90373 -9.89429 -9.89409 -0.99321 -0.91032 -0.85071 -0.83553 -0.75093 -0.68239 -0.66128 -0.58849 -0.56283 -0.53396 -0.49002 -0.48239 -0.45954 -0.45634 -0.41251 -0.40376 -0.38132 -0.38056 -0.36631 -0.35233 -0.34397 -0.32348 -0.30619 -0.30113 -0.25435 -0.25166 -0.21917 -0.18405 -0.17302 -0.06072 -0.01687 0.02720 0.05174 0.05629 0.07891 0.09683 0.10947 0.12805 0.14470 0.15435 0.16998 0.17834 0.19492 0.20495 0.22322 0.23626 0.25176 0.26896 0.27787 0.29017 0.30452 0.31160 0.33704 0.34310 0.36457 0.37862 0.38745 0.38766 0.39682 0.39810 0.41053 0.41792 0.43132 0.43540 0.43921 0.44733 0.48036 0.50064 0.50208 0.52613 0.54125 0.56552 0.61551 0.62240 0.64337 0.66631 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-0.00109 -0.03208 0.02298 -0.21800 0.55456 -0.00340 -0.33593 -0.00066 0.21140 0.00016 0.19224 0.02932 0.03189 -0.04620 -0.00023 0.00113 -0.08294 -0.36769 0.43280 0.00078 -0.54231 -0.66851 -1.47092 -0.09938 0.52774 0.07128 0.37264 -0.71961 -0.51151 -0.27584 -0.30369 -0.68583 -0.64335 0.12160 0.31392 -0.33030 0.21758 0.05746 -0.18919 0.05107 -0.16075 -0.31254 -0.02970 0.06192 0.05349 -0.01751 -0.05443 -0.01680 -0.02766 -0.00800 0.00334 -0.01119 -0.00123 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13235 0.85940 0.95145 0.89356 1.04535 1.11899 1.28192 0.27309 0.36769 0.52622 1.13249 0.85924 0.96528 0.87153 1.19168 1.12901 1.06506 0.37416 0.32773 0.41918 1.15906 0.83133 0.81533 0.76952 1.01579 0.95195 1.18376 0.25082 0.17978 0.53744 1.15903 0.83140 0.81200 0.75900 0.95260 0.98406 1.21753 0.19253 0.22531 0.56300 1.17418 0.81406 0.74017 0.43388 0.87208 0.90167 0.88751 -0.06609 -0.12057 0.27267 1.17446 0.81393 0.76950 0.34439 0.92502 0.86745 0.75303 -0.10480 -0.09235 0.17220 1.17448 0.81408 0.77455 0.30196 0.82947 0.95809 0.75647 -0.07724 -0.28762 0.17636 1.17419 0.81422 0.73252 0.54040 0.89184 0.90136 0.87909 0.19572 0.17456 0.30410 1.17441 0.81400 0.75630 0.55726 0.93348 0.94205 0.72560 0.01928 0.14271 0.22457 1.17427 0.81419 0.73940 0.53728 0.91737 0.89442 0.83647 0.17102 0.09627 0.28549 1.17463 0.81389 0.80145 0.23524 0.92307 0.77818 0.74171 0.13202 0.08235 0.18509 0.51401 0.27774 0.51263 0.22051 0.51459 0.26645 0.49709 0.20643 0.46740 0.15818 0.49489 0.19332 0.49534 0.19760 0.47417 0.14851 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.450038 -0.335355 -0.694781 -0.696476 0.090437 0.377157 0.579390 -0.608009 -0.289673 -0.466187 0.132384 0.208248 0.266854 0.218968 0.296481 0.374425 0.311788 0.307065 0.377322 0.00000 -1.64807606e+00 -2.96289190e-01 2.46286476e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1890 -0.7531 0.0626 4.2566 -47.4784 -53.6879 -69.5269 4.3532 -0.1875 0.5994 9.4193 3.2098 -12.6292 4.3532 -0.1875 0.5994 -58.6861 -24.0531 7.8385 -9.9325 26.7053 4.7805 9.7372 1.5605 1.2337 -1.5899 -1206.3872 -525.2414 -74.4092 101.8358 12.6453 -17.3706 -3.6362 19.3912 -13.6223 -317.3298 -312.6586 -132.7841 -3.5150 3.8852 1.4445 0 -530.8794273 3.402E-9 9.956E-5 7.003055,2.386429,-9.3894839,3.2364702,-0.1393899,0.4456266 C01 [X(C7H8N2O2)] -1.6480761 -0.2962892 0.0246286 @ 0.000049126 -0.000318324 0.000002650 0.000146429 0.000110343 -0.000026189 -0.000203385 -0.000247752 0.000014296 -0.000040354 0.000003431 -0.000025929 -0.000005602 0.000071447 0.000052056 -0.000058992 -0.000003307 -0.000213180 0.000086941 -0.000089308 0.000108684 -0.000050634 0.000086036 0.000048089 -0.000018584 -0.000021112 0.000024463 0.000100824 -0.000021674 -0.000059370 -0.000227003 0.000337141 -0.000001478 0.000010144 0.000026910 0.000001505 -0.000017779 -0.000019501 -0.000003073 0.000012976 -0.000030335 0.000000192 -0.000007722 0.000032836 0.000010986 0.000148188 -0.000006494 0.000058866 -0.000005014 -0.000018597 -0.000006360 0.000004323 0.000015478 0.000003658 0.000076118 0.000092782 0.000010135 144.08709999999996 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4;s6s7;s5;s7s9;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000069134 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4;s6s7;s5;s7s9;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29622.inp" -scrdir="/scratch/" chk=000069134-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000356 0.000102 0.003744 0.001317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.070492e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 582.0071368277 126 296 126 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4;s6s7;s5;s7s9;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.315882 0.000000 4.284279 2.688552 0.000000 6.405920 6.553087 4.873552 0.000000 2.405246 2.443210 2.455157 4.249113 0.000000 3.751779 2.959311 1.380009 3.743536 1.449071 0.000000 5.054881 5.180916 3.730716 1.390911 2.858273 2.471836 0.000000 4.877705 4.376776 2.434489 2.439074 2.473947 1.422315 1.414745 0.000000 2.770330 3.711205 3.738521 3.708619 1.426634 2.472445 2.443497 2.820833 0.000000 4.163381 4.906077 4.243141 2.443094 2.468739 2.863132 1.436304 2.465095 1.393854 0.000000 1.410380 1.276368 2.881820 5.703449 1.454361 2.518247 4.312630 3.807651 2.509010 3.795813 0.000000 5.864094 5.058374 2.668076 2.681469 3.467464 2.178201 2.178703 1.097709 3.918535 3.460523 4.692062 0.000000 2.368567 3.976852 4.612802 4.600134 2.163584 3.453734 3.441083 3.914455 1.093762 2.161376 2.700489 5.012163 0.000000 4.793598 5.857604 5.338848 2.680899 3.461484 3.958840 2.198064 3.456233 2.169003 1.095730 4.677027 4.363969 2.503558 0.000000 5.300440 3.618979 1.016259 4.988627 3.381682 2.089778 4.053582 2.645718 4.558839 4.841156 3.897801 2.441443 5.505184 5.920973 0.000000 3.860182 1.877598 1.028060 5.768974 2.612687 2.068545 4.537691 3.349890 4.027227 4.807191 2.472671 3.689168 4.722325 5.887961 1.785248 0.000000 6.795226 7.234878 5.778296 1.015828 4.839154 4.565921 2.098635 3.360502 4.027251 2.643022 6.273484 3.694077 4.748287 2.444981 5.963498 6.625820 0.000000 7.141445 7.009393 5.002119 1.015977 4.859404 4.077961 2.104436 2.662602 4.541247 3.373442 6.297189 2.470033 5.500232 3.695104 4.908392 5.975632 1.744071 0.000000 0.994001 2.330870 4.751205 7.356767 3.237006 4.462532 5.990667 5.696017 3.756803 5.150649 1.952351 6.626484 3.339621 5.785501 5.754000 4.135048 7.775934 8.058807 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,9,8,7,5,6,11,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4;s6s7;s5;s7s9;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.2166575 0.7631206 0.5676857 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= 3403 NPrTT= 17646 LenC2= 3228 LenP2D= 11626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.645674012587 -530.725117615995 -0.079443603408 -530.784988083406 -0.059870467411 -530.248921358430 0.536066724976 -530.828568046281 -0.579646687851 -530.875910542713 -0.047342496433 -530.878983938339 -0.003073395625 -530.879336386412 -0.000352448073 -530.879365655158 -0.000029268745 -530.879371407245 -0.000005752087 -530.879424422998 -0.000053015753 -530.879424022198 0.000000400800 -530.879424671351 -0.000000649153 -530.879424697836 -0.000000026485 -530.879424720817 -0.000000022981 -530.879424721731 -0.000000000914 -530.879424721854 -0.000000000123 -530.879424721862 -0.000000000008 -530.879424722 18 5.283587452886e+02 -2.405219396690e+03 7.639740898519e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33062113. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 5.67D+02 1.51D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 1.14D+02 2.12D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 4.99D-01 1.37D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 4.13D-04 2.34D-03. 46 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 6.35D-08 2.75D-05. 7 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 2.91D-12 1.69D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 5.92D-16 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 283 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.296 4.745 110.597 -0.007 0.010 41.004 360.049 32.641 235.831 -0.048 -0.001 58.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT538.100S Sat Jun 3 14:31:34 2017 -18.78970 -18.74499 -14.01775 -13.99779 -10.01659 -9.95864 -9.95685 -9.90401 -9.90373 -9.89429 -9.89409 -0.99321 -0.91032 -0.85071 -0.83553 -0.75093 -0.68239 -0.66128 -0.58849 -0.56283 -0.53396 -0.49002 -0.48239 -0.45954 -0.45634 -0.41251 -0.40376 -0.38133 -0.38056 -0.36631 -0.35233 -0.34397 -0.32348 -0.30619 -0.30113 -0.25435 -0.25166 -0.21917 -0.18405 -0.17302 -0.06072 -0.01687 0.02720 0.05174 0.05629 0.07891 0.09683 0.10947 0.12805 0.14470 0.15435 0.16998 0.17834 0.19492 0.20495 0.22323 0.23626 0.25176 0.26896 0.27786 0.29017 0.30452 0.31160 0.33705 0.34310 0.36458 0.37863 0.38746 0.38765 0.39682 0.39809 0.41053 0.41792 0.43131 0.43540 0.43920 0.44733 0.48035 0.50064 0.50208 0.52613 0.54125 0.56552 0.61551 0.62239 0.64337 0.66631 0.67119 0.67970 0.71704 0.73933 0.78638 0.79947 0.82304 0.83514 0.84763 0.89848 0.92280 0.94840 0.97379 0.98377 1.00699 1.04718 1.07932 1.09788 1.12969 1.14090 1.19859 1.26410 1.29419 1.37896 1.44174 1.47494 1.61124 1.73854 22.25425 22.50264 22.57576 22.59242 22.68787 22.71487 22.78052 31.48292 31.51258 41.48214 41.56511 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.450040 -0.335348 -0.694771 -0.696493 0.090409 0.377196 0.579395 -0.608019 -0.289672 -0.466183 0.132368 0.208256 0.266860 0.218960 0.296480 0.374425 0.311788 0.307067 0.377323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.072717 -0.335348 -0.023866 -0.077638 0.090409 0.377196 0.579395 -0.399763 -0.022812 -0.247223 0.132368 0.00000 -1.65201871e+00 2.74478079e-01 2.18756203e-03 1.64295990e+02 4.74481016e+00 1.10597005e+02 -7.18614631e-03 1.04888728e-02 4.10037202e+01 -9.8554 -7.7033 -0.0006 -0.0005 0.0003 5.9824 95.5369 105.3857 212.3088 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 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|A|A|A 95.5361 105.3851 212.3087 217.3127 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