Gaussian 09 GINC-KIMIK2133 CBGUSER 000006807 EM64L-G09RevD.01 14-Apr-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 178.07859999999994 0 1 AuxInfo=1/0/N:12,10,11,7,9,8,13,6,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18OOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24191.inp" -scrdir="/scratch/" chk=000006807.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 000006807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 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 1 2 2 3 4 5 6 7 7 7 8 9 10 10 11 11 12 8 17 13 18 13 6 6 9 8 10 13 9 11 12 14 12 15 16 1.3655 0.97 1.3605 0.981 1.234 1.2537 1.2537 1.4221 1.3949 1.3948 1.4566 1.395 1.395 1.3948 1.0868 1.3948 1.087 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 4 4 5 8 8 10 1 1 7 6 6 8 7 7 12 9 9 12 10 10 11 2 2 3 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 5 9 9 10 13 13 7 9 9 8 11 11 12 14 14 12 15 15 11 16 16 3 7 7 111.0103 111.8597 122.2064 118.8934 118.9002 120.0057 121.0038 118.9904 119.8024 120.1981 119.9994 120.8679 119.1454 119.9867 119.9988 121.7722 118.2243 120.0068 122.215 117.7783 120.0026 119.9856 120.0115 122.2682 112.3871 125.3447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 18 18 4 4 5 5 10 10 13 13 8 8 13 13 8 8 10 10 1 1 7 7 6 6 8 8 7 7 14 14 9 9 15 15 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 7 9 3 7 8 11 8 11 1 9 1 9 12 14 12 14 2 3 2 3 6 11 6 11 12 15 12 15 11 16 11 16 10 16 10 16 -4.4732 175.6004 -0.0372 -179.9855 179.9605 0.0054 -0.0677 179.9773 -179.9214 0.005 0.0361 179.9626 -0.0099 179.1754 -179.9683 -0.783 149.9848 -29.9617 -30.0573 149.9963 -0.0282 179.9264 -179.9544 0.0003 179.9547 0.01 -0.0007 -179.9455 0.0095 179.8121 -179.2045 0.5982 -0.0041 -179.8067 179.9431 0.1405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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= 3916 NPrTT= 20791 LenC2= 3639 LenP2D= 13035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.06D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01044 0.01188 0.01834 0.01919 0.01982 0.02153 0.02154 0.02156 0.02156 0.02158 0.02200 0.02262 0.05263 0.07954 0.09703 0.14938 0.15991 0.16001 0.16011 0.16558 0.22052 0.23127 0.23379 0.23871 0.24794 0.24973 0.25017 0.25400 0.27785 0.34595 0.35057 0.35257 0.35305 0.37673 0.40879 0.42208 0.43195 0.45137 0.46433 0.46598 0.48260 0.50805 0.51525 0.52580 0.55846 0.77060 0.81704 0.83418 RFO step: Lambda=-1.23998980D-06. 1 2 3 0.00207886 0.00000453 0.00000000 0.00000419 0.00000029 0.00000029 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 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 2.57333 1.94278 2.61410 1.88019 2.41308 2.45357 2.42744 2.80833 2.73723 2.67696 2.77433 2.70699 2.66806 2.65600 2.06670 2.66426 2.06639 2.06561 1.89426 1.91143 2.15824 2.03856 2.08639 2.11183 2.05530 2.11606 2.11429 2.12457 2.04432 2.14155 2.03394 2.10770 2.10269 2.06649 2.11401 2.11580 2.04659 2.12080 2.08403 2.10366 2.09550 2.10734 2.01061 2.16524 -0.00024 -3.13756 0.00352 -3.13927 3.10246 -0.03998 -0.04248 3.09827 -3.13892 -0.00141 0.00407 3.14158 0.00230 -3.13980 -3.14074 0.00034 3.14143 -0.00141 0.00124 3.14159 -0.00582 3.13666 3.13989 -0.00082 -3.13853 0.00376 0.00224 -3.13866 -0.00089 -3.14155 3.14122 0.00056 -0.00137 3.13930 3.13950 -0.00302 0.00019 0.00028 -0.00021 0.00005 0.00019 -0.00002 0.00016 -0.00008 -0.00006 -0.00009 -0.00005 0.00009 -0.00014 -0.00005 -0.00003 -0.00009 0.00004 -0.00001 0.00021 0.00009 -0.00007 -0.00008 0.00015 0.00006 -0.00015 0.00008 0.00001 0.00007 -0.00008 0.00018 -0.00019 0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00015 -0.00017 -0.00008 -0.00009 -0.00005 -0.00002 -0.00006 -0.00006 -0.00005 -0.00005 -0.00002 -0.00001 -0.00007 -0.00006 0.00001 -0.00001 0.00006 0.00004 -0.00005 -0.00002 -0.00010 -0.00007 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00006 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00013 0.00012 -0.00004 -0.00014 -0.00006 -0.00002 0.00008 0.00012 0.00011 0.00013 0.00006 0.00007 -0.00005 -0.00004 0.00000 0.00002 0.00004 -0.00006 -0.00002 -0.00012 -0.00007 -0.00011 -0.00008 -0.00012 0.00001 -0.00001 0.00005 0.00003 -0.00003 -0.00004 -0.00004 -0.00005 0.00003 0.00004 0.00005 0.00006 0.00034 0.00072 -0.00062 0.00008 0.00037 -0.00006 0.00021 -0.00027 -0.00014 -0.00015 -0.00014 0.00019 -0.00025 -0.00005 -0.00005 -0.00014 0.00009 -0.00002 0.00128 0.00061 -0.00015 -0.00015 0.00030 0.00029 -0.00067 0.00038 0.00000 0.00018 -0.00018 0.00049 -0.00041 -0.00008 -0.00022 0.00020 0.00003 0.00015 0.00008 -0.00022 0.00004 0.00011 -0.00015 0.00022 0.00062 -0.00084 0.00024 0.00054 -0.00283 -0.00094 -0.00477 -0.00386 -0.00503 -0.00412 0.00078 0.00049 -0.00099 -0.00128 -0.00050 -0.00086 0.00133 0.00097 -0.00342 -0.00147 -0.00519 -0.00324 0.00025 -0.00070 0.00054 -0.00041 -0.00055 -0.00071 0.00034 0.00018 0.00040 -0.00016 0.00077 0.00021 -0.00033 0.00023 -0.00016 0.00039 0.00036 0.00067 -0.00061 0.00008 0.00034 -0.00007 0.00021 -0.00030 -0.00016 -0.00018 -0.00013 0.00018 -0.00028 -0.00006 -0.00006 -0.00016 0.00009 -0.00003 0.00130 0.00061 -0.00014 -0.00021 0.00034 0.00030 -0.00066 0.00036 0.00001 0.00018 -0.00019 0.00055 -0.00049 -0.00007 -0.00022 0.00019 0.00002 0.00014 0.00008 -0.00022 0.00004 0.00011 -0.00015 0.00023 0.00059 -0.00082 0.00037 0.00066 -0.00287 -0.00108 -0.00483 -0.00388 -0.00495 -0.00400 0.00089 0.00061 -0.00093 -0.00121 -0.00055 -0.00089 0.00134 0.00099 -0.00338 -0.00153 -0.00521 -0.00335 0.00018 -0.00081 0.00046 -0.00053 -0.00054 -0.00072 0.00039 0.00021 0.00037 -0.00019 0.00073 0.00016 -0.00030 0.00027 -0.00011 0.00045 2.57369 1.94345 2.61348 1.88026 2.41342 2.45350 2.42765 2.80803 2.73707 2.67678 2.77420 2.70718 2.66778 2.65594 2.06665 2.66409 2.06648 2.06559 1.89556 1.91204 2.15810 2.03835 2.08673 2.11213 2.05464 2.11642 2.11430 2.12475 2.04413 2.14210 2.03345 2.10763 2.10247 2.06669 2.11403 2.11593 2.04667 2.12058 2.08408 2.10377 2.09534 2.10757 2.01119 2.16442 0.00013 -3.13690 0.00065 -3.14035 3.09763 -0.04385 -0.04743 3.09427 -3.13803 -0.00080 0.00315 3.14037 0.00175 -3.14070 -3.13941 0.00133 3.13804 -0.00294 -0.00397 3.13823 -0.00564 3.13585 3.14035 -0.00136 -3.13907 0.00304 0.00263 -3.13845 -0.00052 3.14144 -3.14123 0.00073 -0.00166 3.13956 3.13939 -0.00257 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000281 0.000087 0.009527 0.002079 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962588e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 5 6 7 7 7 8 9 10 10 11 11 12 8 17 13 18 13 6 6 9 8 10 13 9 11 12 14 12 15 16 1.3617 1.0281 1.3833 0.995 1.2769 1.2984 1.2845 1.4861 1.4485 1.4166 1.4681 1.4325 1.4119 1.4055 1.0937 1.4099 1.0935 1.0931 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 8 13 4 4 5 8 8 10 1 1 7 6 6 8 7 7 12 9 9 12 10 10 11 2 2 3 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 18 5 9 9 10 13 13 7 9 9 8 11 11 12 14 14 12 15 15 11 16 16 3 7 7 108.533 109.517 123.658 116.8006 119.5411 120.9991 117.7598 121.2411 121.1399 121.7288 117.1309 122.7018 116.536 120.7622 120.4751 118.4012 121.1237 121.2262 117.2611 121.5127 119.4063 120.5307 120.063 120.7418 115.1992 124.0589 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 17 17 18 18 4 4 5 5 10 10 13 13 8 8 13 13 8 8 10 10 1 1 7 7 6 6 8 8 7 7 14 14 9 9 15 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 7 9 3 7 8 11 8 11 1 9 1 9 12 14 12 14 2 3 2 3 6 11 6 11 12 15 12 15 11 16 11 16 10 16 10 -0.0137 -179.7688 0.2019 -179.8668 177.758 -2.2904 -2.4336 177.5179 -179.8468 -0.0809 0.2334 179.9993 0.1316 -179.8974 -179.9514 0.0195 179.9905 -0.0808 0.0709 179.9996 -0.3332 179.7172 179.9024 -0.0472 -179.8243 0.2156 0.1282 -179.8319 -0.0512 180.0022 -180.0213 0.0321 -0.0783 179.8685 179.8801 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.07859999999994 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1.32828 0.00375 -0.31052 -0.42811 0.00041 -0.62568 0.31456 0.22889 0.31990 0.40336 -0.09441 -0.13503 -0.05199 0.65362 -0.04392 0.35501 0.27819 -0.07592 -0.33949 -0.07877 0.20078 -0.05798 0.12001 -0.11221 -0.30384 0.10785 0.31494 -0.06401 0.28148 0.01058 0.00749 0.50140 0.44484 -0.04579 -0.14229 -0.04131 0.00031 0.18675 0.07517 -0.09761 0.04979 0.05088 -0.04708 -0.02065 -0.01082 0.08940 -0.05228 0.50964 0.23778 -0.38249 -0.11012 0.39196 -0.66405 -1.14459 -0.80580 -0.17847 -0.63074 0.32751 0.34159 0.54959 -0.06239 1.01376 -0.54247 -0.50193 0.14263 -0.63653 0.17129 0.22770 -0.08489 -0.12509 0.03444 -0.17898 0.00639 -0.35446 0.01706 -0.04117 -0.03769 0.07331 0.03327 0.04955 0.03406 0.03752 -0.02291 -0.00679 -0.01214 -0.00150 -0.00513 -0.00431 -0.00442 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13227 0.85939 0.95406 0.88260 1.18231 1.02625 1.26625 0.31596 0.23979 0.48571 1.13228 0.85945 0.95157 0.87324 1.02125 1.22167 1.23380 0.21215 0.42769 0.46783 1.13247 0.85922 0.96920 0.86566 1.28721 1.05961 1.05270 0.44649 0.22406 0.36230 1.13266 0.85890 0.98353 0.91967 1.02656 1.24426 1.05487 0.25226 0.36834 0.36917 1.13270 0.85882 0.99060 0.92072 1.39687 0.89305 1.02223 0.42415 0.16612 0.35276 1.15951 0.83052 0.89635 0.58455 1.00545 0.97940 0.99056 0.15344 0.07407 0.30553 1.17414 0.81396 0.75027 0.38919 0.89472 0.93433 0.86166 -0.10871 -0.10408 0.25486 1.17436 0.81378 0.77708 0.30175 0.97244 0.80039 0.79646 0.07716 0.04165 0.17003 1.17419 0.81394 0.76416 0.29256 0.83360 0.92798 0.88910 -0.06503 -0.12122 0.22563 1.17440 0.81395 0.76088 0.55480 0.96948 0.92513 0.71935 0.13905 0.05445 0.20158 1.17439 0.81400 0.76139 0.54459 0.97679 0.92153 0.72072 0.14283 0.08225 0.19840 1.17433 0.81414 0.75247 0.51898 0.91227 0.95354 0.77540 -0.08530 0.14576 0.24173 1.17452 0.81386 0.80534 0.19801 0.88489 0.84909 0.75838 0.12717 0.12594 0.14337 0.51407 0.20912 0.50852 0.19189 0.51698 0.23276 0.47839 0.13780 0.47456 0.12959 -6.0474 -4.0096 -0.6250 7.2828 -76.0653 -72.5777 -73.7982 -4.8848 3.2783 -3.3546 -1.9182 1.5694 0.3488 -4.8848 3.2783 -3.3546 -123.1505 -28.6635 -0.0132 -0.5300 -12.2252 -9.9754 6.2205 6.6532 -1.6172 9.8342 -1834.3117 -739.3016 -89.8330 -25.1325 56.4599 -11.3713 -10.2272 -4.5497 2.2446 -502.1915 -336.4839 -159.4940 -24.5586 9.1073 2.7624 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.07859999999994 AuxInfo=1/0/N:12,10,11,7,9,8,13,6,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18OOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.219029 0.000000 2.563934 2.313019 0.000000 4.242629 7.236179 6.527533 0.000000 2.655950 6.584459 5.212645 2.276961 0.000000 2.952964 6.240216 5.308682 1.298373 1.284545 0.000000 2.447958 2.407961 2.426062 4.829316 4.335549 3.851770 0.000000 1.361748 3.725685 2.866666 3.699250 2.895119 2.561396 1.448482 0.000000 2.440916 4.866098 4.295351 2.373660 2.396034 1.486103 2.458156 1.432479 0.000000 3.737756 2.792076 3.696372 4.985687 5.119500 4.315254 1.416586 2.493667 2.831955 0.000000 3.723578 5.042477 5.100675 2.704735 3.637135 2.465091 2.816188 2.472711 1.411877 2.430847 0.000000 4.237280 4.197568 4.873902 4.113647 4.847024 3.782146 2.449828 2.875567 2.458656 1.405494 1.409864 0.000000 2.839626 1.383320 1.276947 6.152026 5.274404 5.057258 1.468111 2.496874 3.792708 2.513822 4.284175 3.800094 0.000000 4.607478 2.414358 3.989511 6.053065 6.193051 5.408903 2.162538 3.471778 3.925381 1.093652 3.431698 2.181863 2.714079 0.000000 4.583727 6.116199 6.166092 2.281657 3.882237 2.601364 3.909213 3.442568 2.145562 3.433373 1.093487 2.189761 5.376976 4.355030 0.000000 5.330321 4.844593 5.836359 4.732893 5.788700 4.639131 3.442997 3.968589 3.445252 2.175113 2.174064 1.093075 4.686206 2.526077 2.529035 0.000000 1.028074 3.623729 1.638605 5.246893 3.660673 3.965952 2.451938 1.949683 3.282160 3.863017 4.422179 4.662126 2.266421 4.544171 5.377491 5.737148 0.000000 4.698686 0.994951 2.373839 8.065722 7.216871 7.003707 3.258047 4.447547 5.693704 3.782286 5.984145 5.187358 1.955283 3.380914 7.067038 5.836741 3.932686 0.000000 1.5587457 0.5584901 0.4112149 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= 137 137 137 137 137 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 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= 3916 NPrTT= 20791 LenC2= 3626 LenP2D= 12933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.11D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -699.324584446732 -699.446163673265 -0.121579226533 -699.572770776384 -0.126607103119 -696.226061410993 3.346709365391 -699.155822487627 -2.929761076634 -699.645606251597 -0.489783763970 -699.638654642045 0.006951609552 -699.687528745327 -0.048874103282 -699.696760766420 -0.009232021092 -699.697345824054 -0.000585057635 -699.697382408006 -0.000036583951 -699.697387346262 -0.000004938257 -699.697296052610 0.000091293652 -699.697296246603 -0.000000193993 -699.697296227587 0.000000019016 -699.697296247651 -0.000000020064 -699.697296332254 -0.000000084603 -699.697296333298 -0.000000001044 -699.697296333427 -0.000000000129 -699.697296333443 -0.000000000016 -699.697296333448 -0.000000000006 -699.697296333 21 6.977771063699e+02 -3.208402321398e+03 1.027052813027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194271. IVT= 79346 IEndB= 79346 NGot= 4160749568 MDV= 4111956838 LenX= 4111956838 LenY= 4111936797 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37922360e+00 -1.57750775e+00 -2.45912998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.022416851 0.000989286 -0.004124427 -0.009707614 -0.020636897 -0.009214353 -0.005990537 0.044138339 0.009354412 0.043184251 -0.037723292 0.001145707 0.002656092 0.047640241 -0.002306815 -0.002904257 0.006112308 -0.000315066 -0.015071379 -0.019218464 -0.001757838 -0.003683172 0.030928872 0.001922941 -0.004639103 -0.015729620 0.001257250 -0.001534384 -0.015112679 -0.000503345 0.003140664 -0.015003985 0.000419035 -0.000015908 -0.008311391 0.001218200 0.006051721 -0.018376995 -0.003800915 -0.006371969 0.002418342 -0.001232390 0.007549306 0.004997050 -0.000382146 0.000413022 -0.004930372 0.000518464 -0.025700937 0.011359201 0.006186430 -0.009792647 0.006460056 0.001614858 0.047640241 0.015339729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -699.724088113658 -699.724191064827 -0.000102951169 -699.724183080816 0.000007984011 -699.724192305142 -0.000009224326 -699.724192631727 -0.000000326585 -699.724140824476 0.000051807252 -699.724140931334 -0.000000106858 -699.724140892842 0.000000038492 -699.724140938000 -0.000000045158 -699.724141027540 -0.000000089540 -699.724141031922 -0.000000004381 -699.724141032041 -0.000000000120 -699.724141032069 -0.000000000028 -699.724141032072 -0.000000000003 -699.724141032 14 6.967677319552e+02 -3.176309479651e+03 1.011668638110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194271. IVT= 79346 IEndB= 79346 NGot= 4160749568 MDV= 4111956838 LenX= 4111956838 LenY= 4111936797 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13232 0.85936 0.95411 0.89688 1.19704 1.02023 1.23494 0.33233 0.23374 0.47960 1.13233 0.85940 0.95287 0.88900 0.99061 1.19407 1.27005 0.20762 0.41514 0.50577 1.13250 0.85922 0.96512 0.88644 1.28681 1.03439 1.06412 0.47421 0.20743 0.41217 1.13276 0.85884 0.98971 0.93240 1.04447 1.19021 1.05212 0.28421 0.35674 0.37999 1.13279 0.85876 0.99656 0.92817 1.38574 0.87174 1.02053 0.43533 0.17478 0.35763 1.15966 0.83048 0.89387 0.64646 0.98361 0.95583 0.96879 0.16133 0.06864 0.31067 1.17422 0.81403 0.74593 0.44325 0.87038 0.91964 0.85891 -0.09312 -0.12813 0.27639 1.17445 0.81384 0.77465 0.35026 0.94783 0.80328 0.77248 0.07170 0.03800 0.17410 1.17432 0.81399 0.76006 0.37208 0.80205 0.91133 0.87497 -0.08211 -0.14117 0.23689 1.17443 0.81398 0.76023 0.57580 0.96715 0.91623 0.71124 0.12479 0.06955 0.20431 1.17443 0.81400 0.76239 0.56813 0.97728 0.91158 0.70869 0.13353 0.07504 0.20288 1.17435 0.81417 0.75121 0.53442 0.90248 0.94941 0.77436 -0.07252 0.14116 0.24205 1.17461 0.81389 0.80544 0.21206 0.86790 0.84636 0.73309 0.08459 0.09791 0.16703 0.51001 0.20837 0.50401 0.19785 0.51282 0.23862 0.44213 0.16006 0.46720 0.13215 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N C C C C C C C H H H H H -0.340538 -0.416864 -0.322402 -0.221445 -0.162030 0.020651 0.118486 0.079403 0.277591 -0.317709 -0.327951 -0.211083 0.197121 0.281615 0.298138 0.248560 0.397809 0.400648 0.00000 -2.39910105e+00 -1.57795550e+00 -2.09390925e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0979 -4.0108 -0.0532 7.2989 -76.0506 -73.9764 -73.7410 -5.1309 0.1235 0.1336 -1.4612 0.6129 0.8483 -5.1309 0.1235 0.1336 -130.7644 -31.7506 3.5316 0.6007 -7.4162 -2.9161 3.8875 7.3955 2.9737 0.2593 -1923.1039 -785.6187 -72.2756 -44.2424 -22.5143 -3.9226 11.2645 -27.8227 13.5864 -535.2854 -351.9039 -162.9024 6.0864 -9.4245 2.4622 0 -699.724141 7.309E-9 1.162E-4 -1.0863918,0.4556898,0.630702,-3.8147003,0.0918249,0.0993204 C01 [X(C7H5N1O5)] -2.3991011 -1.5779555 -0.0209391 @ 0.000120145 0.000006240 0.000068555 0.000195133 0.000190089 -0.000119483 0.000063500 0.000189898 0.000018658 -0.000019384 0.000016421 0.000050770 0.000096205 0.000160017 -0.000054049 -0.000126537 -0.000245870 0.000001338 0.000092564 -0.000101942 -0.000145512 -0.000079432 -0.000084201 0.000072575 0.000074048 -0.000102043 -0.000048518 0.000007110 0.000028842 0.000054421 -0.000053292 0.000112719 0.000022986 0.000028930 0.000075079 -0.000050267 -0.000172224 -0.000432623 0.000176733 0.000021896 0.000015072 0.000000861 0.000036442 -0.000010734 -0.000017342 0.000019959 0.000012577 0.000021614 -0.000236960 0.000182998 -0.000098594 -0.000068104 -0.000012539 0.000045254 178.07859999999994 AuxInfo=1/0/N:12,10,11,7,9,8,13,6,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18OOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000006807 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H5NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.07859999999994 0 1 AuxInfo=1/0/N:12,10,11,7,9,8,13,6,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18OOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25124.inp" -scrdir="/scratch/" chk=000006807-Freq.chk nprocshared=8 mem=31GB #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 000006807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 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| 0.000432 0.000117 0.085432 0.016324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.426168e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.1489501697 140 332 140 47 47 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 0 178.07859999999994 AuxInfo=1/0/N:12,10,11,7,9,8,13,6,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18OOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.219029 0.000000 2.563935 2.313018 0.000000 4.242629 7.236179 6.527534 0.000000 2.655949 6.584459 5.212645 2.276961 0.000000 2.952964 6.240217 5.308682 1.298373 1.284544 0.000000 2.447958 2.407961 2.426062 4.829316 4.335549 3.851770 0.000000 1.361748 3.725685 2.866666 3.699250 2.895119 2.561397 1.448482 0.000000 2.440916 4.866097 4.295351 2.373661 2.396034 1.486104 2.458155 1.432479 0.000000 3.737756 2.792075 3.696372 4.985688 5.119501 4.315255 1.416586 2.493667 2.831955 0.000000 3.723577 5.042477 5.100675 2.704735 3.637135 2.465092 2.816188 2.472710 1.411876 2.430848 0.000000 4.237280 4.197568 4.873902 4.113648 4.847025 3.782147 2.449828 2.875567 2.458656 1.405494 1.409865 0.000000 2.839626 1.383319 1.276947 6.152026 5.274404 5.057258 1.468111 2.496874 3.792708 2.513823 4.284176 3.800095 0.000000 4.607479 2.414357 3.989511 6.053065 6.193052 5.408904 2.162538 3.471778 3.925381 1.093652 3.431698 2.181863 2.714079 0.000000 4.583727 6.116199 6.166092 2.281658 3.882237 2.601364 3.909213 3.442568 2.145562 3.433373 1.093487 2.189761 5.376976 4.355031 0.000000 5.330321 4.844592 5.836359 4.732894 5.788700 4.639132 3.442997 3.968589 3.445252 2.175113 2.174065 1.093075 4.686207 2.526077 2.529035 0.000000 1.028074 3.623728 1.638605 5.246893 3.660673 3.965952 2.451938 1.949683 3.282160 3.863018 4.422178 4.662127 2.266421 4.544171 5.377491 5.737148 0.000000 4.698686 0.994952 2.373838 8.065722 7.216871 7.003707 3.258047 4.447547 5.693704 3.782286 5.984145 5.187358 1.955282 3.380914 7.067038 5.836741 3.932685 0.000000 C7H5NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.07859999999994 AuxInfo=1/0/N:12,10,11,7,9,8,13,6,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18OOO1O1O1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s4s5;;s1s7;s6s8;s7;s9;s10s11;s2s3s7;s10;s11;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;; 1.5587456 0.5584901 0.4112149 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= 3916 NPrTT= 20791 LenC2= 3626 LenP2D= 12933. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 5.11D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -699.339222239531 -699.458815465669 -0.119593226138 -699.641606672553 -0.182791206883 -698.952617765574 0.688988906978 -699.644571803856 -0.691954038281 -699.643578904946 0.000992898909 -699.703448891594 -0.059869986648 -699.721994051562 -0.018545159967 -699.724062411895 -0.002068360333 -699.724180497782 -0.000118085887 -699.724188888698 -0.000008390916 -699.724190440036 -0.000001551339 -699.724146913361 0.000043526675 -699.724146861795 0.000000051567 -699.724147063777 -0.000000201983 -699.724147066292 -0.000000002515 -699.724147118001 -0.000000051708 -699.724147123456 -0.000000005456 -699.724147123765 -0.000000000308 -699.724147123784 -0.000000000020 -699.724147123809 -0.000000000025 -699.724147124 21 6.967677122925e+02 -3.176309407250e+03 1.011668597664e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194499. IVT= 79574 IEndB= 79574 NGot= 4160749568 MDV= 4111956610 LenX= 4111956610 LenY= 4111936569 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= 9870 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= 4160749244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120515. 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= 9870 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= 7.67D-15 1.75D-09 XBig12= 4.95D+02 1.68D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.67D-15 1.75D-09 XBig12= 2.59D+02 4.19D+00. 54 vectors produced by pass 2 Test12= 7.67D-15 1.75D-09 XBig12= 1.08D+00 1.28D-01. 54 vectors produced by pass 3 Test12= 7.67D-15 1.75D-09 XBig12= 1.11D-03 4.19D-03. 50 vectors produced by pass 4 Test12= 7.67D-15 1.75D-09 XBig12= 2.84D-07 6.46D-05. 16 vectors produced by pass 5 Test12= 7.67D-15 1.75D-09 XBig12= 1.97D-11 6.28D-07. 2 vectors produced by pass 6 Test12= 7.67D-15 1.75D-09 XBig12= 2.54D-15 6.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 284 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.564 3.564 123.881 -0.207 -0.220 39.026 324.262 28.137 345.643 -1.510 -2.469 56.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT438.300S 2017-04-14T10:28:05.000+02:00 -18.85193 -18.81635 -18.81141 -18.79869 -18.79529 -14.21251 -10.08244 -10.03007 -9.99033 -9.96930 -9.95924 -9.95693 -9.94558 -1.10855 -1.06224 -1.01319 -0.97437 -0.95116 -0.83152 -0.76723 -0.72977 -0.66301 -0.64561 -0.59552 -0.57053 -0.52570 -0.49824 -0.47634 -0.47056 -0.46941 -0.46663 -0.44405 -0.44371 -0.43084 -0.39097 -0.38944 -0.37543 -0.36857 -0.34032 -0.33596 -0.31594 -0.28027 -0.27906 -0.26403 -0.25232 -0.24338 -0.23071 -0.14188 -0.12015 -0.06168 -0.03003 0.00566 0.03346 0.07651 0.08814 0.09183 0.10703 0.11975 0.13293 0.15427 0.15995 0.17067 0.18313 0.20709 0.21857 0.22168 0.23154 0.24658 0.26021 0.27520 0.29936 0.30122 0.31379 0.33582 0.33844 0.34468 0.34720 0.36095 0.37995 0.38710 0.39307 0.39697 0.39797 0.43230 0.47436 0.47578 0.48569 0.49747 0.52677 0.53527 0.55752 0.56920 0.58797 0.59852 0.61776 0.62753 0.66676 0.67500 0.68569 0.70229 0.72824 0.73283 0.75000 0.75843 0.79210 0.79611 0.81470 0.87591 0.90773 0.93611 0.95314 0.96532 1.00468 1.02067 1.04025 1.08666 1.09925 1.13643 1.17858 1.26868 1.36810 1.40741 1.54338 1.57041 1.67903 1.71701 1.77190 22.19014 22.44711 22.52249 22.55639 22.61892 22.63271 22.72624 31.34038 41.42154 41.45356 41.49987 41.50931 41.56090 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N C C C C C C C H H H H H -0.340533 -0.416859 -0.322400 -0.221448 -0.162033 0.020663 0.118511 0.079383 0.277565 -0.317719 -0.327927 -0.211089 0.197120 0.281622 0.298124 0.248564 0.397809 0.400648 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O N C C C C C C C 0.057276 -0.016212 -0.322400 -0.221448 -0.162033 0.020663 0.118511 0.079383 0.277565 -0.036097 -0.029803 0.037475 0.197120 0.00000 -2.38683454e+00 1.59653774e+00 7.50798921e-03 1.55563951e+02 3.56373449e+00 1.23880511e+02 -2.07220354e-01 -2.19921314e-01 3.90260805e+01 -32.4484 -3.2945 -0.0005 0.0002 0.0004 5.5536 6.2240 68.9025 124.8453 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 -32.4242 68.9001 124.8446 181.8234 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1.9991 7.7960 9.6538 2.8751 3.6569 4.1111 7.4739 7.1457 7.5702 5.3338 6.4086 6.4919 6.5875 7.8236 0.2084 0.1651 0.0228 0.4482 1.2536 0.9987 0.7840 3.0288 11.0515 2.6467 6.5133 3.7930 8.4889 23.6979 124.0341 1.6794 78.2633 34.7174 4.0963 5.7373 50.8562 26.6109 8.2714 22.8709 152.9377 0.0865 1.6565 375.7113 40.1452 125.0540 2.3591 20.0853 269.8661 14.2421 105.9925 21.5933 36.8097 215.9101 84.5765 145.6816 45.4789 109.3157 205.3239 404.2997 3.0333 4.0783 4.6825 89.0197 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.01 0.00 0.18 0.00 0.00 -0.03 0.00 0.00 0.17 0.01 0.02 0.59 0.00 -0.02 -0.64 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 -0.15 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 -0.22 -0.01 0.00 0.23 0.00 0.00 0.02 0.00 0.00 -0.32 0.00 0.00 0.45 0.00 0.00 -0.10 0.01 0.00 0.27 -0.01 0.00 0.17 0.00 0.00 0.11 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.18 0.00 0.00 0.06 0.00 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