Gaussian 09 GINC-KIMIK2035 CBGUSER 000193372 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.0852999999999 0 1 AuxInfo=1/0/N:13,11,9,12,8,14,10,7,6,1,3,4,5,2/CRV:4.3,6.3,7.3,11.1,13.1,14.1/rA:26OO1O1OO1NNCCC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s2s7s8;s7;s3s6;s12;s4s5s11;s8;s9;s9;s6;s7;s11;s11;s1;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3719.inp" -scrdir="/scratch/" chk=000193372.chk nprocshared=4 mem=7GB #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 000193372 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 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 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 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 13 13 13 9 22 10 12 14 26 14 8 12 18 10 11 19 9 10 15 16 17 14 20 21 13 23 24 25 1.4269 0.9819 1.2196 1.2185 1.3761 0.9962 1.2039 1.4769 1.4073 1.0231 1.3991 1.473 1.022 1.5475 1.5402 1.1331 1.1067 1.1073 1.5161 1.1194 1.1275 1.4986 1.1035 1.0993 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 14 8 8 12 10 10 11 6 6 6 9 9 10 1 1 1 8 8 16 2 2 7 7 7 7 14 14 20 3 3 6 12 12 12 23 23 24 4 4 5 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 22 26 12 18 18 11 19 19 9 10 15 10 15 15 8 16 17 16 17 17 7 8 8 14 20 21 20 21 21 6 13 13 23 24 25 24 25 25 5 11 11 110.6883 112.8053 119.505 115.9231 122.0234 118.9321 120.977 114.8633 110.7319 108.1365 108.599 110.8428 108.2027 110.3079 111.8162 110.1636 102.9312 110.8926 111.4501 109.3061 121.8981 122.5649 115.352 112.9632 109.2918 110.2341 108.8889 108.8635 106.3779 120.079 124.9814 114.901 109.9334 112.2369 112.7311 106.9086 107.0061 107.7224 120.5827 110.5255 128.8551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 22 22 22 26 26 12 12 12 18 18 18 8 8 18 18 11 11 19 19 10 10 10 19 19 19 6 6 6 10 10 10 15 15 15 6 6 9 9 15 15 7 7 20 20 21 21 3 3 3 6 6 6 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 14 14 8 8 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 13 8 16 17 5 11 9 10 15 9 10 15 3 13 3 13 2 8 2 8 14 20 21 14 20 21 1 16 17 1 16 17 1 16 17 2 7 2 7 2 7 4 5 4 5 4 5 23 24 25 23 24 25 -66.7027 57.0908 173.5575 -4.2806 177.7348 100.908 -137.4702 -17.7634 -96.821 24.8008 144.5077 -7.8197 174.3282 -168.9735 13.1744 -11.7366 173.0876 -164.8825 19.9418 -107.9803 130.6318 14.0536 46.7513 -74.6365 168.7852 87.4762 -35.9063 -157.925 -32.5399 -155.9223 82.0589 -153.6125 83.005 -39.0137 -9.7604 165.3798 111.793 -73.0668 -128.3856 46.7546 -30.9384 151.2896 90.6769 -87.095 -153.7387 28.4893 -2.8582 115.9911 -122.1492 174.8733 -66.2774 55.5823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5317 LenP2D= 17774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.00D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00072 0.00278 0.00427 0.00543 0.00606 0.00741 0.01090 0.01428 0.01634 0.01794 0.02015 0.03209 0.03515 0.04015 0.04830 0.04992 0.05206 0.05355 0.05900 0.06199 0.06560 0.06797 0.07351 0.10243 0.11877 0.13532 0.14056 0.15112 0.15309 0.15671 0.16054 0.16172 0.16289 0.16544 0.17137 0.18751 0.21691 0.21891 0.22434 0.22719 0.24292 0.24616 0.25234 0.25352 0.25780 0.28045 0.28321 0.30437 0.30578 0.31153 0.31416 0.31813 0.32573 0.32924 0.33002 0.33328 0.33732 0.33915 0.35496 0.35658 0.42251 0.43733 0.43900 0.44358 0.45835 0.48414 0.50322 0.51093 0.82662 0.92804 1.01863 RFO step: Lambda=-1.01565296D-07. 1 2 3 0.00183423 0.00000377 0.00000000 0.00000358 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.76355 1.87395 2.40688 2.40268 2.65520 1.87895 2.35251 2.77283 2.61894 1.94514 2.58821 2.76616 1.93177 2.93860 2.92078 2.09745 2.09163 2.08514 2.86825 2.09197 2.09297 2.88033 2.08545 2.08597 2.08468 1.88540 1.92259 2.11842 1.99623 2.13671 2.10371 2.12756 2.04784 1.94149 1.85580 1.91120 1.95716 1.87330 1.92526 1.95223 1.95716 1.83524 1.88274 1.93684 1.89957 2.13493 2.12246 2.02579 1.97280 1.93810 1.93163 1.88653 1.88875 1.84036 2.12201 2.14044 2.02071 1.90590 1.90242 1.97876 1.86879 1.90275 1.90207 2.14379 1.95304 2.18636 -1.01774 1.10009 -3.12155 -0.00867 3.13192 1.35523 -2.79248 -0.71250 -2.04860 0.08687 2.16685 -0.10252 3.04530 -2.96058 0.18724 -0.05844 3.08582 -3.10059 0.04367 -3.07200 1.08754 -0.95022 -0.02543 -2.14908 2.09635 1.13987 -1.02041 -3.09977 -0.93588 -3.09616 1.10766 -3.05292 1.06999 -1.00938 -0.06790 3.07104 2.05762 -1.08661 -2.13867 1.00028 0.02071 -3.12192 2.17313 -0.96949 -2.12506 1.01550 -0.99403 1.04211 -3.11925 2.14127 -2.10578 0.01605 0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00004 -0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00007 -0.00008 0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00005 0.00004 0.00002 0.00008 0.00001 0.00005 -0.00003 0.00006 -0.00001 0.00003 0.00001 0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00006 0.00001 0.00002 0.00002 -0.00004 -0.00005 0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00009 0.00008 0.00009 -0.00007 -0.00001 0.00001 0.00005 -0.00006 -0.00003 0.00009 -0.00006 0.00007 0.00008 -0.00015 0.00002 -0.00003 0.00001 -0.00054 -0.00057 -0.00050 0.00007 -0.00011 -0.00024 -0.00022 -0.00026 0.00010 0.00012 0.00008 -0.00007 -0.00046 -0.00042 -0.00081 0.00015 0.00026 -0.00025 -0.00014 -0.00196 -0.00201 -0.00200 -0.00158 -0.00163 -0.00161 -0.00013 -0.00014 -0.00013 -0.00019 -0.00020 -0.00018 -0.00010 -0.00011 -0.00010 0.00003 -0.00008 0.00007 -0.00004 0.00001 -0.00009 0.00090 0.00072 0.00085 0.00067 0.00084 0.00067 0.00393 0.00406 0.00389 0.00433 0.00445 0.00429 0.00000 0.00004 0.00005 -0.00007 0.00010 -0.00002 -0.00002 0.00004 0.00010 0.00004 -0.00010 0.00000 0.00002 -0.00002 0.00011 -0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00009 0.00015 0.00000 -0.00004 0.00004 0.00003 0.00002 0.00006 0.00001 -0.00016 0.00010 -0.00008 0.00005 -0.00001 0.00020 -0.00002 0.00006 -0.00023 0.00000 0.00009 -0.00007 0.00008 -0.00008 -0.00010 0.00008 -0.00004 0.00010 -0.00006 -0.00012 0.00005 0.00002 -0.00002 0.00001 0.00008 0.00000 0.00036 -0.00036 0.00018 0.00024 -0.00048 0.00026 -0.00022 0.00006 0.00009 -0.00010 0.00002 0.00131 0.00121 0.00133 0.00006 -0.00002 0.00017 0.00036 0.00047 -0.00020 0.00000 0.00010 0.00004 0.00020 0.00041 0.00056 0.00016 0.00024 -0.00073 -0.00065 0.00024 0.00032 0.00018 0.00109 0.00117 0.00103 -0.00024 -0.00015 -0.00015 -0.00053 -0.00044 -0.00043 -0.00041 -0.00032 -0.00032 0.00032 0.00025 0.00047 0.00040 0.00023 0.00015 -0.00121 -0.00130 -0.00125 -0.00133 -0.00116 -0.00125 0.00046 0.00101 0.00094 0.00030 0.00085 0.00077 0.00000 0.00003 0.00004 -0.00008 0.00010 -0.00002 -0.00004 0.00005 0.00006 0.00004 -0.00008 0.00001 0.00002 0.00000 0.00010 -0.00001 -0.00001 0.00001 -0.00006 0.00002 -0.00006 0.00014 -0.00005 0.00000 0.00006 0.00011 0.00003 0.00012 -0.00002 -0.00010 0.00009 -0.00005 0.00006 0.00001 0.00024 0.00000 0.00004 -0.00023 -0.00006 0.00010 -0.00005 0.00011 -0.00012 -0.00015 0.00012 -0.00006 0.00014 -0.00008 -0.00012 -0.00004 0.00011 0.00007 -0.00007 0.00007 0.00001 0.00040 -0.00041 0.00015 0.00033 -0.00054 0.00034 -0.00014 -0.00009 0.00011 -0.00014 0.00003 0.00077 0.00065 0.00082 0.00013 -0.00013 -0.00007 0.00014 0.00021 -0.00010 0.00011 0.00018 -0.00003 -0.00026 -0.00002 -0.00025 0.00032 0.00050 -0.00098 -0.00079 -0.00172 -0.00169 -0.00182 -0.00049 -0.00046 -0.00058 -0.00037 -0.00029 -0.00027 -0.00072 -0.00064 -0.00062 -0.00052 -0.00044 -0.00041 0.00035 0.00016 0.00055 0.00036 0.00024 0.00006 -0.00031 -0.00058 -0.00040 -0.00066 -0.00032 -0.00058 0.00439 0.00507 0.00482 0.00463 0.00530 0.00506 2.76355 1.87398 2.40692 2.40260 2.65530 1.87893 2.35247 2.77288 2.61900 1.94518 2.58813 2.76617 1.93179 2.93860 2.92088 2.09743 2.09162 2.08514 2.86820 2.09199 2.09291 2.88047 2.08540 2.08597 2.08474 1.88550 1.92261 2.11853 1.99621 2.13661 2.10381 2.12751 2.04790 1.94150 1.85605 1.91120 1.95720 1.87307 1.92520 1.95234 1.95712 1.83534 1.88262 1.93669 1.89968 2.13487 2.12260 2.02571 1.97268 1.93806 1.93174 1.88660 1.88868 1.84043 2.12202 2.14085 2.02030 1.90605 1.90275 1.97822 1.86913 1.90261 1.90198 2.14390 1.95290 2.18639 -1.01698 1.10073 -3.12073 -0.00854 3.13180 1.35516 -2.79234 -0.71229 -2.04870 0.08698 2.16703 -0.10255 3.04503 -2.96060 0.18699 -0.05813 3.08632 -3.10157 0.04287 -3.07372 1.08585 -0.95204 -0.02592 -2.14954 2.09576 1.13950 -1.02070 -3.10005 -0.93660 -3.09680 1.10704 -3.05344 1.06955 -1.00980 -0.06756 3.07121 2.05817 -1.08625 -2.13843 1.00034 0.02039 -3.12249 2.17273 -0.97015 -2.12538 1.01492 -0.98964 1.04718 -3.11442 2.14589 -2.10048 0.02111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000021 0.008520 0.001834 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.706973e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 13 13 13 9 22 10 12 14 26 14 8 12 18 10 11 19 9 10 15 16 17 14 20 21 13 23 24 25 1.4624 0.9917 1.2737 1.2714 1.4051 0.9943 1.2449 1.4673 1.3859 1.0293 1.3696 1.4638 1.0222 1.555 1.5456 1.1099 1.1068 1.1034 1.5178 1.107 1.1076 1.5242 1.1036 1.1038 1.1032 -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 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 14 8 8 12 10 10 11 6 6 6 9 9 10 1 1 1 8 8 16 2 2 7 7 7 7 14 14 20 3 3 6 12 12 12 23 23 24 4 4 5 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 22 26 12 18 18 11 19 19 9 10 15 10 15 15 8 16 17 16 17 17 7 8 8 14 20 21 20 21 21 6 13 13 23 24 25 24 25 25 5 11 11 108.0252 110.156 121.3763 114.3756 122.4247 120.5339 121.9002 117.3327 111.239 106.3298 109.5038 112.1368 107.3321 110.309 111.8548 112.1372 105.1514 107.8731 110.9726 108.8371 122.3227 121.6081 116.069 113.0333 111.045 110.6742 108.0904 108.2173 105.4449 121.5824 122.6383 115.7783 109.2 109.0004 113.3745 107.074 109.0197 108.9805 122.8299 111.9009 125.2692 -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 = 0.0001|-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 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 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 22 22 22 26 26 12 12 12 18 18 18 8 8 18 18 11 11 19 19 10 10 10 19 19 19 6 6 6 10 10 10 15 15 15 6 6 9 9 15 15 7 7 20 20 21 21 3 3 3 6 6 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 9 9 9 14 14 8 8 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 13 13 13 13 13 8 16 17 5 11 9 10 15 9 10 15 3 13 3 13 2 8 2 8 14 20 21 14 20 21 1 16 17 1 16 17 1 16 17 2 7 2 7 2 7 4 5 4 5 4 5 23 24 25 23 24 -58.3124 63.0303 -178.8519 -0.4967 179.4459 77.649 -159.9974 -40.8234 -117.3764 4.9772 124.1512 -5.8742 174.4826 -169.6288 10.728 -3.3484 176.8043 -177.6507 2.502 -176.0125 62.3113 -54.4437 -1.4568 -123.133 120.1119 65.3098 -58.465 -177.604 -53.622 -177.3968 63.4642 -174.9195 61.3056 -57.8333 -3.8907 175.9579 117.8931 -62.2584 -122.5366 57.3119 1.1864 -178.8727 124.5113 -55.5477 -121.757 58.184 -56.9535 59.7084 -178.7196 122.6855 -120.6526 -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|-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 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:13,11,9,12,8,14,10,7,6,1,3,4,5,2/CRV:4.3,6.3,7.3,11.1,13.1,14.1/rA:26OO1O1OO1NNCCC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s2s7s8;s7;s3s6;s12;s4s5s11;s8;s9;s9;s6;s7;s11;s11;s1;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.322836 0.000000 4.787694 4.650977 0.000000 3.944256 4.417526 7.177140 0.000000 5.021442 4.498361 8.411715 2.242509 0.000000 3.203840 2.690562 2.276828 5.920970 6.745229 0.000000 3.308413 2.290897 4.943602 2.669005 3.612259 3.709151 0.000000 2.464112 2.425184 2.759614 4.594279 5.711767 1.476920 2.484986 0.000000 1.426881 3.434940 3.543602 4.362572 5.765592 2.488795 3.140132 1.547479 0.000000 2.739780 1.219555 4.082566 3.743472 4.417464 2.443278 1.399144 1.540181 2.542222 0.000000 4.238289 2.777871 6.328543 2.378088 2.457220 4.913081 1.472968 3.852419 4.430100 2.474115 0.000000 4.396536 3.937766 1.218498 7.079991 8.041330 1.407258 4.772206 2.491767 3.413487 3.647443 6.049850 0.000000 5.461941 4.716919 2.413370 8.352648 9.081022 2.449927 6.002923 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85953 0.94462 0.88968 1.16607 1.32331 0.97367 0.42175 0.51895 0.18578 1.13242 0.85928 0.96881 0.83743 1.27974 1.06962 1.06893 0.44421 0.32032 0.26362 1.13243 0.85928 0.97011 0.83649 1.29334 1.05613 1.06674 0.43635 0.36996 0.21852 1.13229 0.85949 0.94810 0.87071 1.21549 1.03369 1.22215 0.44840 0.24278 0.46433 1.13247 0.85920 0.97725 0.82617 1.08107 1.26184 1.06511 0.25910 0.42947 0.29760 1.15920 0.83115 0.82455 0.71828 0.95472 1.15015 0.99699 0.11178 0.45032 0.20734 1.15919 0.83113 0.82668 0.72214 0.95495 1.09107 1.05553 0.12736 0.33424 0.26276 1.17431 0.81406 0.72772 0.62673 0.81597 0.88056 0.91415 0.04727 0.03353 0.20351 1.17441 0.81420 0.74802 0.58919 0.89947 0.88357 0.80907 0.20574 0.10350 0.11361 1.17452 0.81406 0.79184 0.22483 0.87942 0.79942 0.81491 0.06014 0.11807 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AuxInfo=1/0/N:13,11,9,12,8,14,10,7,6,1,3,4,5,2/CRV:4.3,6.3,7.3,11.1,13.1,14.1/rA:26OO1O1OO1NNCCC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s2s7s8;s7;s3s6;s12;s4s5s11;s8;s9;s9;s6;s7;s11;s11;s1;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.565359 0.000000 4.228163 4.851780 0.000000 5.272100 4.846310 7.278803 0.000000 6.553126 5.223318 8.872252 2.328215 0.000000 3.013967 2.646881 2.320112 6.146784 7.287844 0.000000 3.517858 2.315937 5.227057 2.615144 3.671249 3.675118 0.000000 2.499978 2.464681 2.823365 4.768415 6.143277 1.467320 2.474944 0.000000 1.462410 3.542368 3.234493 4.825610 6.449995 2.494862 3.067644 1.555040 0.000000 2.962969 1.273668 4.280644 3.976589 4.880828 2.411900 1.369623 1.545612 2.572630 0.000000 4.563313 2.801222 6.620033 2.422589 2.456746 4.871465 1.463788 3.848487 4.412592 2.460823 0.000000 3.900443 3.987786 1.271444 7.225782 8.539721 1.385882 4.884763 2.488220 3.215872 3.712267 6.158608 0.000000 4.992250 4.729535 2.455639 8.567535 9.675755 2.466000 6.099682 3.845445 4.593998 4.811623 7.236862 1.524204 0.000000 5.463222 4.299216 7.654021 1.405070 1.244894 6.149752 2.486972 4.944494 5.246165 3.769896 1.517814 7.369857 8.562794 0.000000 3.425652 3.197860 2.624958 4.738064 6.313776 2.114814 2.761993 1.109921 2.162971 2.193556 4.175068 2.678038 4.115581 5.096247 0.000000 2.140944 4.419991 2.616287 5.729302 7.486291 2.712935 4.077549 2.167889 1.106841 3.508408 5.470579 2.928678 4.304559 6.266973 2.472427 0.000000 2.049308 4.010033 4.035312 4.020665 5.864842 3.450467 2.835333 2.205432 1.103407 2.864653 4.127807 4.185357 5.623299 4.663511 2.494605 1.797572 0.000000 3.376133 2.100129 3.249403 6.354131 7.172593 1.029323 3.759679 2.111687 3.202954 2.392039 4.716475 2.123664 2.656837 6.125547 2.862658 3.605965 4.116388 0.000000 3.584775 3.238929 5.192467 2.131447 3.818666 4.043743 1.022248 2.641286 2.892875 2.097759 2.135834 5.096157 6.453247 2.574006 2.674865 3.812315 2.333660 4.357478 0.000000 5.350900 2.827287 6.887205 3.170606 2.754753 5.091305 2.128845 4.254459 5.118306 2.804546 1.107023 6.344049 7.294615 2.138400 4.480455 6.127405 4.958454 4.808093 2.889627 0.000000 4.390052 2.762025 6.994050 3.154885 2.771945 5.039646 2.124641 4.185877 4.598043 2.747646 1.107551 6.400451 7.367701 2.140443 4.753974 5.697908 4.424763 4.743432 2.871322 1.762160 0.000000 0.991651 3.513874 3.985565 6.085009 7.215451 2.644376 4.058307 2.656348 2.004869 3.199381 5.074995 3.449828 4.313819 6.145561 3.667943 2.417343 2.875023 2.885764 4.289145 5.730623 4.829137 0.000000 5.229673 5.576474 2.763178 9.282596 10.482472 3.201186 6.871763 4.515012 4.950148 5.602888 8.053607 2.155787 1.103572 9.348346 4.829003 4.478526 6.006732 3.478865 7.156168 8.206171 8.124555 4.483286 0.000000 5.935347 5.316446 2.776650 9.053803 10.164967 3.186930 6.630476 4.455044 5.363210 5.393684 7.755707 2.153424 1.103849 9.061329 4.489702 5.042235 6.320691 3.374569 6.964665 7.696365 7.994703 5.329499 1.775298 0.000000 5.035802 4.322717 3.368892 8.613691 9.474287 2.575417 6.043751 4.040015 4.883470 4.689072 7.018229 2.207796 1.103166 8.433236 4.504897 4.808667 5.931922 2.322647 6.555356 7.008732 7.024622 4.267055 1.796760 1.796547 0.000000 6.107398 5.826026 8.150276 0.994295 2.425230 7.116449 3.609368 5.717270 5.676339 4.970425 3.291981 8.163989 9.529778 1.981321 5.632942 6.532242 4.787147 7.345468 3.079553 3.960271 3.944620 6.962944 10.229723 10.003835 9.599041 0.000000 1.5140750 0.2702075 0.2573353 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= 158 158 158 159 159 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5249 LenP2D= 17528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.65D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.297889116549 -758.116976404377 0.180912712171 -758.552532850373 -0.435556445995 -758.588027056124 -0.035494205751 -758.669525128791 -0.081498072667 -758.674970089473 -0.005444960682 -758.676222612926 -0.001252523453 -758.676294592419 -0.000071979493 -758.676299522226 -0.000004929807 -758.676278715100 0.000020807126 -758.676278370423 0.000000344677 -758.676278983121 -0.000000612698 -758.676279015667 -0.000000032546 -758.676279039247 -0.000000023580 -758.676279039899 -0.000000000651 -758.676279040017 -0.000000000118 -758.676279040020 -0.000000000004 -758.676279040 17 7.559296217940e+02 -3.636774143971e+03 1.193304634645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.71525983e-02 3.57858856e-01 1.75380706e-02 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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018359607 0.008143685 -0.018564483 0.002547926 -0.036604153 -0.058078865 0.016065464 0.015904006 0.067648873 0.010285622 0.021388933 0.019275297 -0.050483901 -0.015886444 -0.046890802 -0.002069517 -0.001421151 0.005779905 -0.001137037 -0.000745939 -0.010719457 0.013020592 -0.000913356 0.010951825 0.000624087 0.004773203 0.016736174 -0.007043887 0.029215125 0.061105583 0.004739094 -0.017972119 -0.001445268 -0.027238265 -0.005399148 -0.058167141 0.017634342 -0.007523786 -0.004921611 0.034057778 0.004616274 0.029430988 -0.000538110 0.001295426 -0.015838673 0.003220877 -0.003618727 0.005705308 0.004310901 -0.001965944 0.001750718 0.000314763 -0.003864772 -0.000409091 0.003828315 0.000459302 0.001024323 -0.000294085 0.004823515 -0.005111694 0.001055561 0.011387096 0.011793091 0.002560876 -0.001762994 -0.006278956 -0.002331697 0.000929996 0.001456064 -0.003219386 -0.003308528 -0.001446254 -0.002420081 0.002858292 -0.003527681 0.000869375 -0.004807793 -0.001258174 0.067648873 0.019492118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -758.697634439918 -758.697733705788 -0.000099265870 -758.697733273559 0.000000432229 -758.697808276756 -0.000075003197 -758.697807821151 0.000000455605 -758.697808449952 -0.000000628801 -758.697808451062 -0.000000001109 -758.697808454759 -0.000000003698 -758.697808455451 -0.000000000692 -758.697808455540 -0.000000000088 -758.697808455547 -0.000000000007 -758.697808455532 0.000000000014 -758.697808456 12 7.553613498296e+02 -3.600600256411e+03 1.175339253826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.845228 -18.797043 -18.766948 -18.758787 -18.734936 -14.052789 -14.032140 -10.072200 -10.024205 -10.007368 -9.978177 -9.965981 -9.958216 -9.905704 -1.049154 -0.974676 -0.970360 -0.949280 -0.935787 -0.874505 -0.850177 -0.731870 -0.700437 -0.662244 -0.608183 -0.597792 -0.562507 -0.534598 -0.518674 -0.466377 -0.464578 -0.457873 -0.445967 -0.439147 -0.425481 -0.416769 -0.406397 -0.398553 -0.390995 -0.382487 -0.374040 -0.358074 -0.354598 -0.342050 -0.338634 -0.318264 -0.308436 -0.286951 -0.265418 -0.245988 -0.241649 -0.232054 -0.217989 -0.204858 -0.079748 -0.046311 -0.027906 0.005826 0.034795 0.049970 0.071687 0.081238 0.090529 0.109008 0.112150 0.116156 0.126159 0.129256 0.143358 0.148940 0.155421 0.165519 0.170619 0.174415 0.187102 0.196096 0.203496 0.218540 0.235700 0.241157 0.249047 0.256945 0.269745 0.274820 0.285888 0.292610 0.308265 0.324941 0.327088 0.341603 0.347535 0.367124 0.372655 0.386376 0.399596 0.409356 0.415560 0.447269 0.462030 0.474952 0.478257 0.505743 0.530992 0.551373 0.563265 0.574373 0.580368 0.605070 0.625590 0.630231 0.638739 0.671729 0.699977 0.708147 0.733952 0.751603 0.773681 0.779956 0.782507 0.804395 0.828249 0.839845 0.843731 0.851844 0.881601 0.886781 0.896370 0.905872 0.973934 0.987977 1.003805 1.034844 1.049784 1.053044 1.070496 1.088549 1.115447 1.134002 1.150078 1.182892 1.205015 1.246638 1.299595 1.425368 1.474725 1.555517 1.629810 1.644110 1.661089 1.693448 22.347344 22.379571 22.411387 22.547379 22.558867 22.607125 22.609410 31.475018 31.480099 41.411542 41.476671 41.496618 41.531571 41.547810 29.116443 29.116931 29.118787 29.117779 29.117858 22.044820 22.045296 15.957617 15.957181 15.959086 15.956895 15.957180 15.959200 15.955224 2.511485 2.396498 2.840955 2.440386 2.552575 2.120794 2.192647 1.654970 1.670909 1.567736 1.720181 1.689483 1.789680 1.586016 1.534061 1.638286 1.228685 1.625992 1.301711 2.377286 1.534208 1.527333 1.680661 1.361745 1.381930 1.434689 2.241880 2.037175 1.431480 1.862951 1.905668 1.610623 2.380370 2.072277 2.471170 1.992411 2.201448 2.226178 2.126903 2.378941 2.287451 2.147941 2.113804 1.634948 1.562479 1.461882 1.466056 1.390723 1.897434 1.388347 1.638283 1.722208 1.832211 1.882465 1.552398 1.219669 1.580597 1.227868 1.429955 1.535756 1.512209 1.475441 2.076809 1.845624 1.786012 1.247252 1.335685 1.754608 1.374444 1.635505 1.782469 1.549598 1.932478 1.823736 1.583602 1.937450 2.227846 2.191648 2.217499 2.046030 1.907403 2.397099 2.231419 3.372367 1.745059 2.362674 3.182285 3.456234 2.272755 2.329229 2.211814 2.705449 2.288927 2.308748 2.304985 2.284674 2.413138 2.450749 2.614380 2.228995 2.735935 2.675719 2.652931 2.658086 2.814397 2.816497 2.645352 2.825606 2.870517 2.935748 3.110699 2.925306 2.925954 2.926505 2.864952 2.928761 2.733809 2.741224 2.545154 2.733542 2.736522 2.814915 2.729804 2.938653 2.718551 2.803142 2.703616 2.698920 3.226404 3.878360 3.548592 4.733824 4.980689 5.142729 5.162270 4.958713 57.406645 57.407849 57.406023 57.386278 57.398461 57.386254 57.387045 80.074117 80.073579 105.854104 105.851919 105.843331 105.844943 105.846349 7.553613498296D+02 PT2897.300S 2017-10-22T14:44:17.000+02:00 Mulliken charges: 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 O O O O O N N C C C C C C C H H H H H H H H H H H H -0.415653 -0.244368 -0.239337 -0.437428 -0.189264 -0.404486 -0.365055 -0.237804 -0.340781 0.261727 -0.457380 0.246632 -0.800531 0.214176 0.273143 0.233842 0.208989 0.328963 0.334163 0.261573 0.287464 0.346524 0.258696 0.244767 0.239445 0.391984 0.00000 -14.05279 -14.03214 -10.07220 -10.02420 -10.00737 -9.97818 -9.96598 -9.95822 -9.90570 -1.04915 -0.97468 -0.97036 -0.94928 -0.93579 -0.87451 -0.85018 -0.73187 -0.70044 -0.66224 -0.60818 -0.59779 -0.56251 -0.53460 -0.51867 -0.46638 -0.46458 -0.45787 -0.44597 -0.43915 -0.42548 -0.41677 -0.40640 -0.39855 -0.39099 -0.38249 -0.37404 -0.35807 -0.35460 -0.34205 -0.33863 -0.31826 -0.30844 -0.28695 -0.26542 -0.24599 -0.24165 -0.23205 -0.21799 -0.20486 -0.07975 -0.04631 -0.02791 0.00583 0.03479 0.04997 0.07169 0.08124 0.09053 0.10901 0.11215 0.11616 0.12616 0.12926 0.14336 0.14894 0.15542 0.16552 0.17062 0.17442 0.18710 0.19610 0.20350 0.21854 0.23570 0.24116 0.24905 0.25695 0.26975 0.27482 0.28589 0.29261 0.30826 0.32494 0.32709 0.34160 0.34753 0.36712 0.37265 0.38638 0.39960 0.40936 0.41556 0.44727 0.46203 0.47495 0.47826 0.50574 0.53099 0.55137 0.56326 0.57437 0.58037 0.60507 0.62559 0.63023 0.63874 0.67173 0.69998 0.70815 0.73395 0.75160 0.77368 0.77996 0.78251 0.80439 0.82825 0.83985 0.84373 0.85184 0.88160 0.88678 0.89637 0.90587 0.97393 0.98798 1.00381 1.03484 1.04978 1.05304 1.07050 1.08855 1.11545 1.13400 1.15008 1.18289 1.20501 1.24664 1.29960 1.42537 1.47472 1.55552 1.62981 1.64411 1.66109 1.69345 22.34734 22.37957 22.41139 22.54738 22.55887 22.60712 22.60941 31.47502 31.48010 41.41154 41.47667 41.49662 41.53157 41.54781 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13236 0.85949 0.94800 0.90277 1.18443 1.28622 0.96606 0.40827 0.49742 0.23806 1.13251 0.85921 0.97020 0.86792 1.30102 1.04358 1.03481 0.46330 0.31123 0.30547 1.13252 0.85922 0.97099 0.86417 1.29816 1.05202 1.02872 0.44919 0.33932 0.28489 1.13234 0.85944 0.95108 0.88242 1.17236 1.13841 1.14132 0.41123 0.37895 0.38401 1.13256 0.85912 0.98056 0.85335 1.07921 1.14522 1.14587 0.21953 0.39399 0.39997 1.15919 0.83112 0.82682 0.71135 0.95478 1.08893 1.06364 0.09098 0.37498 0.30793 1.15911 0.83117 0.82362 0.70677 0.95066 1.08877 1.08759 0.08216 0.32360 0.32083 1.17431 0.81406 0.72922 0.62471 0.80535 0.87926 0.92882 0.06086 0.02563 0.19461 1.17442 0.81421 0.74417 0.61062 0.98013 0.87031 0.73044 0.25631 0.10250 0.05485 1.17453 0.81409 0.78770 0.25253 0.88605 0.80270 0.79229 0.05102 0.09447 0.08912 1.17423 0.81430 0.73733 0.63510 0.78111 0.94359 0.94983 0.01668 0.16509 0.16800 1.17459 0.81423 0.79621 0.23351 0.86744 0.78833 0.81147 0.07748 0.10975 0.08071 1.17419 0.81433 0.72641 0.71297 0.90631 0.91602 0.91616 0.19451 0.20852 0.20193 1.17468 0.81396 0.81077 0.23953 0.90792 0.75538 0.75876 0.09249 0.12745 0.13485 0.50509 0.22688 0.50990 0.23159 0.51735 0.27950 0.47635 0.17240 0.48368 0.15592 0.50203 0.21728 0.50067 0.21141 0.48527 0.16812 0.50392 0.24347 0.50354 0.24306 0.50999 0.26954 0.46726 0.13381 Mulliken charges: 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 O O O O O N N C C C C C C C H H H H H H H H H H H H -0.423058 -0.289256 -0.279183 -0.451580 -0.209388 -0.409723 -0.374297 -0.236835 -0.337963 0.255494 -0.385264 0.246275 -0.771357 0.184200 0.268028 0.258504 0.203144 0.351245 0.360395 0.280693 0.287919 0.346605 0.252616 0.253396 0.220466 0.398924 0.00000 -3.53897022e-01 -3.92887483e-02 4.07797167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8995 -0.0999 1.0365 1.3760 -88.3150 -86.0534 -81.6636 -12.6470 -18.6776 2.3773 -2.9710 -0.7094 3.6804 -12.6470 -18.6776 2.3773 42.6168 -21.3554 -7.6638 -7.5093 8.6910 -21.0516 -26.8972 0.6818 15.0159 -18.7762 -4732.4588 -622.9113 -370.1966 -349.1819 -146.1317 -17.7313 -4.7119 102.9699 -29.4683 -745.0955 -713.7141 -167.9521 20.1661 31.0897 -33.1135 0 -758.6978085 3.792E-9 2.302E-5 -2.2088471,-0.5274179,2.736265,-9.4027693,-13.8863696,1.7674602 C01 [X(C7H12N2O5)] -0.353897 -0.0392887 0.4077972 @ 0.000019088 0.000014105 0.000014992 -0.000014394 -0.000016599 0.000004265 -0.000030378 -0.000019740 -0.000018997 0.000038695 0.000037435 0.000032777 0.000014368 0.000003766 -0.000019044 0.000025018 0.000003714 0.000028643 -0.000012979 -0.000003051 -0.000058072 0.000011665 0.000000679 0.000003610 -0.000025916 0.000021527 -0.000003077 -0.000044876 0.000007104 0.000007609 -0.000000377 0.000026345 -0.000023383 0.000020985 0.000067900 0.000057636 0.000049767 -0.000035796 0.000013402 -0.000045109 -0.000058113 -0.000015044 -0.000002765 0.000016598 -0.000005728 0.000008403 -0.000016945 0.000003157 -0.000006674 -0.000023038 0.000015745 0.000006104 -0.000005977 -0.000017142 0.000022659 -0.000003204 0.000022357 -0.000003065 -0.000008037 0.000010690 -0.000005021 0.000004789 0.000023392 0.000001139 -0.000002875 -0.000019560 -0.000004068 -0.000009882 -0.000023681 -0.000008972 -0.000007842 -0.000013975 -0.000022345 0.000013055 -0.000018314 0.000009046 -0.000005919 -0.000002257 192.0852999999999 AuxInfo=1/0/N:13,11,9,12,8,14,10,7,6,1,3,4,5,2/CRV:4.3,6.3,7.3,11.1,13.1,14.1/rA:26OO1O1OO1NNCCC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s2s7s8;s7;s3s6;s12;s4s5s11;s8;s9;s9;s6;s7;s11;s11;s1;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000193372 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H12N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.0852999999999 0 1 AuxInfo=1/0/N:13,11,9,12,8,14,10,7,6,1,3,4,5,2/CRV:4.3,6.3,7.3,11.1,13.1,14.1/rA:26OO1O1OO1NNCCC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s2s7s8;s7;s3s6;s12;s4s5s11;s8;s9;s9;s6;s7;s11;s11;s1;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4707.inp" -scrdir="/scratch/" chk=000193372-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 000193372 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000118 0.000041 0.073717 0.023609 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.572371e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 911.2018367638 164 384 164 54 54 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:13,11,9,12,8,14,10,7,6,1,3,4,5,2/CRV:4.3,6.3,7.3,11.1,13.1,14.1/rA:26OO1O1OO1NNCCC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s2s7s8;s7;s3s6;s12;s4s5s11;s8;s9;s9;s6;s7;s11;s11;s1;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.565358 0.000000 4.228163 4.851781 0.000000 5.272100 4.846310 7.278803 0.000000 6.553126 5.223317 8.872252 2.328215 0.000000 3.013967 2.646881 2.320112 6.146784 7.287843 0.000000 3.517858 2.315937 5.227058 2.615144 3.671249 3.675118 0.000000 2.499977 2.464682 2.823366 4.768415 6.143277 1.467320 2.474944 0.000000 1.462411 3.542368 3.234494 4.825610 6.449994 2.494861 3.067644 1.555039 0.000000 2.962969 1.273669 4.280644 3.976588 4.880828 2.411899 1.369623 1.545612 2.572629 0.000000 4.563313 2.801222 6.620034 2.422590 2.456746 4.871465 1.463788 3.848487 4.412592 2.460823 0.000000 3.900443 3.987787 1.271444 7.225782 8.539720 1.385882 4.884763 2.488220 3.215872 3.712267 6.158608 0.000000 4.992250 4.729535 2.455640 8.567535 9.675755 2.466001 6.099683 3.845446 4.593998 4.811623 7.236862 1.524204 0.000000 5.463222 4.299215 7.654021 1.405070 1.244894 6.149751 2.486971 4.944493 5.246164 3.769895 1.517814 7.369856 8.562794 0.000000 3.425653 3.197860 2.624959 4.738063 6.313776 2.114815 2.761993 1.109922 2.162970 2.193556 4.175069 2.678038 4.115581 5.096246 0.000000 2.140944 4.419990 2.616288 5.729301 7.486291 2.712934 4.077549 2.167888 1.106841 3.508407 5.470579 2.928677 4.304559 6.266972 2.472427 0.000000 2.049308 4.010032 4.035312 4.020665 5.864841 3.450466 2.835333 2.205431 1.103407 2.864652 4.127807 4.185357 5.623300 4.663510 2.494605 1.797572 0.000000 3.376133 2.100128 3.249403 6.354130 7.172593 1.029322 3.759679 2.111687 3.202953 2.392039 4.716474 2.123664 2.656838 6.125546 2.862658 3.605964 4.116387 0.000000 3.584775 3.238928 5.192467 2.131447 3.818666 4.043742 1.022248 2.641285 2.892874 2.097759 2.135835 5.096157 6.453247 2.574006 2.674865 3.812314 2.333659 4.357478 0.000000 5.350900 2.827287 6.887206 3.170607 2.754752 5.091305 2.128845 4.254459 5.118306 2.804545 1.107022 6.344048 7.294615 2.138400 4.480455 6.127405 4.958454 4.808092 2.889627 0.000000 4.390052 2.762025 6.994051 3.154885 2.771944 5.039647 2.124642 4.185878 4.598043 2.747646 1.107550 6.400451 7.367701 2.140442 4.753974 5.697908 4.424763 4.743432 2.871321 1.762160 0.000000 0.991650 3.513874 3.985565 6.085009 7.215450 2.644376 4.058307 2.656349 2.004870 3.199380 5.074995 3.449828 4.313819 6.145560 3.667944 2.417344 2.875022 2.885763 4.289144 5.730623 4.829137 0.000000 5.229672 5.576474 2.763177 9.282596 10.482471 3.201186 6.871763 4.515012 4.950148 5.602888 8.053607 2.155787 1.103572 9.348345 4.829003 4.478525 6.006731 3.478865 7.156167 8.206171 8.124555 4.483286 0.000000 5.935346 5.316446 2.776649 9.053803 10.164966 3.186930 6.630476 4.455044 5.363209 5.393684 7.755707 2.153423 1.103849 9.061328 4.489702 5.042235 6.320690 3.374569 6.964664 7.696365 7.994703 5.329498 1.775298 0.000000 5.035802 4.322717 3.368892 8.613691 9.474287 2.575417 6.043752 4.040015 4.883470 4.689072 7.018229 2.207796 1.103165 8.433236 4.504898 4.808666 5.931921 2.322648 6.555356 7.008732 7.024622 4.267055 1.796759 1.796547 0.000000 6.107398 5.826026 8.150276 0.994295 2.425229 7.116449 3.609368 5.717270 5.676339 4.970424 3.291981 8.163989 9.529778 1.981321 5.632941 6.532242 4.787147 7.345468 3.079553 3.960271 3.944619 6.962944 10.229722 10.003834 9.599041 0.000000 C7H12N2O5 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 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:13,11,9,12,8,14,10,7,6,1,3,4,5,2/CRV:4.3,6.3,7.3,11.1,13.1,14.1/rA:26OO1O1OO1NNCCC3CC3CC3HHHHHHHHHHHH/rB:;;;;;;s6;s1s8;s2s7s8;s7;s3s6;s12;s4s5s11;s8;s9;s9;s6;s7;s11;s11;s1;s13;s13;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5140749 0.2702075 0.2573353 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= 5886 NPrTT= 30220 LenC2= 5249 LenP2D= 17528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.65D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.307237269704 -757.991809518436 0.315427751269 -758.557446878291 -0.565637359855 -758.561413337268 -0.003966458977 -758.678304964348 -0.116891627080 -758.693417974048 -0.015113009700 -758.697483981663 -0.004066007614 -758.697660497552 -0.000176515889 -758.697675656769 -0.000015159217 -758.697678212320 -0.000002555551 -758.697790605061 -0.000112392741 -758.697790489867 0.000000115194 -758.697790743194 -0.000000253327 -758.697790803376 -0.000000060181 -758.697790820054 -0.000000016678 -758.697790820824 -0.000000000770 -758.697790820907 -0.000000000083 -758.697790820903 0.000000000003 -758.697790821 18 7.553614483848e+02 -3.600600268890e+03 1.175339192920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790993. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.33D-15 1.23D-09 XBig12= 1.51D+02 4.10D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.33D-15 1.23D-09 XBig12= 7.35D+01 3.32D+00. 78 vectors produced by pass 2 Test12= 7.33D-15 1.23D-09 XBig12= 1.83D-01 1.18D-01. 78 vectors produced by pass 3 Test12= 7.33D-15 1.23D-09 XBig12= 1.34D-04 1.46D-03. 55 vectors produced by pass 4 Test12= 7.33D-15 1.23D-09 XBig12= 1.31D-08 1.27D-05. 7 vectors produced by pass 5 Test12= 7.33D-15 1.23D-09 XBig12= 1.48D-12 1.65D-07. 1 vectors produced by pass 6 Test12= 7.33D-15 1.23D-09 XBig12= 3.18D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 375 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.808 4.581 96.512 2.090 -13.582 78.297 203.290 -2.417 182.767 10.166 -49.207 142.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1041.800S 2017-10-22T14:48:55.000+02:00 -18.84523 -18.79705 -18.76694 -18.75879 -18.73493 -14.05280 -14.03213 -10.07220 -10.02421 -10.00737 -9.97818 -9.96598 -9.95822 -9.90570 -1.04916 -0.97468 -0.97036 -0.94928 -0.93578 -0.87451 -0.85017 -0.73187 -0.70044 -0.66224 -0.60818 -0.59779 -0.56251 -0.53460 -0.51868 -0.46638 -0.46458 -0.45787 -0.44596 -0.43915 -0.42548 -0.41677 -0.40640 -0.39855 -0.39099 -0.38249 -0.37404 -0.35808 -0.35460 -0.34205 -0.33863 -0.31826 -0.30844 -0.28695 -0.26542 -0.24599 -0.24165 -0.23205 -0.21798 -0.20485 -0.07975 -0.04631 -0.02791 0.00582 0.03480 0.04997 0.07169 0.08123 0.09053 0.10901 0.11215 0.11616 0.12616 0.12926 0.14336 0.14895 0.15542 0.16553 0.17061 0.17443 0.18710 0.19610 0.20351 0.21854 0.23571 0.24113 0.24906 0.25693 0.26972 0.27480 0.28590 0.29263 0.30826 0.32495 0.32707 0.34157 0.34754 0.36712 0.37266 0.38634 0.39959 0.40933 0.41555 0.44727 0.46200 0.47495 0.47824 0.50574 0.53100 0.55136 0.56329 0.57438 0.58037 0.60508 0.62559 0.63023 0.63873 0.67174 0.69998 0.70814 0.73394 0.75156 0.77366 0.77993 0.78250 0.80437 0.82821 0.83984 0.84373 0.85185 0.88161 0.88677 0.89638 0.90588 0.97396 0.98798 1.00381 1.03485 1.04978 1.05305 1.07049 1.08854 1.11545 1.13400 1.15008 1.18290 1.20499 1.24666 1.29960 1.42535 1.47474 1.55552 1.62981 1.64412 1.66109 1.69345 22.34734 22.37957 22.41138 22.54738 22.55886 22.60713 22.60941 31.47501 31.48010 41.41154 41.47668 41.49662 41.53157 41.54781 1-A. Mulliken charges: 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 O O O O O N N C C C C C C C H H H H H H H H H H H H -0.423127 -0.289207 -0.279166 -0.451581 -0.209400 -0.409706 -0.374226 -0.236780 -0.337845 0.255287 -0.385250 0.246201 -0.771233 0.184220 0.268016 0.258505 0.203115 0.351235 0.360392 0.280699 0.287931 0.346602 0.252591 0.253368 0.220436 0.398923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O N N C C C C C C C -0.076525 -0.289207 -0.279166 -0.052658 -0.209400 -0.058471 -0.013834 0.031236 0.123775 0.255287 0.183380 0.246201 -0.044838 0.184220 0.00000 3.90162132e-01 7.15559616e-02 -3.68597834e-01 1.41807755e+02 4.58106432e+00 9.65118069e+01 2.08990409e+00 -1.35815150e+01 7.82973667e+01 -18.0021 -2.6158 0.0004 0.0007 0.0010 5.3554 19.8297 40.5423 53.6509 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6436 40.4967 53.6153 60.8029 67.9055 75.0153 87.8461 100.7404 147.8959 176.9125 222.6178 224.4829 275.0377 297.9127 341.6260 377.7438 444.9749 490.4184 522.2992 535.0624 546.4042 585.7489 600.6673 612.1504 650.1507 665.8158 728.7941 776.5224 818.4676 857.5424 911.9531 950.2632 977.3009 980.5886 1008.4294 1026.4581 1043.1487 1078.8452 1098.7273 1136.2270 1182.8812 1210.0241 1215.9209 1236.3192 1257.5163 1302.1062 1318.6156 1334.1319 1343.6227 1373.3392 1388.3960 1449.9144 1455.6781 1457.3916 1473.8114 1476.0926 1504.9479 1597.3485 1619.1687 1688.9375 2980.8482 2996.4049 2998.6168 3007.4046 3036.5203 3079.8649 3097.6765 3104.3984 3441.7076 3535.5234 3547.5839 3549.9991 5.4607 8.5120 2.3715 1.9573 4.2682 3.0088 5.9654 3.7317 3.6067 3.3840 6.6328 4.0617 3.6160 6.4549 3.1848 1.3646 3.3737 1.8892 4.7394 4.6212 4.0377 3.8105 1.3163 3.0682 1.4844 3.4270 1.1467 5.9193 4.6992 3.5365 3.8338 3.0772 1.9520 1.9455 2.9934 1.7886 1.6568 2.1084 4.1177 1.9463 1.5397 1.5005 1.1101 1.6761 1.7045 2.2373 1.5171 1.2790 1.6464 1.2447 1.2328 1.0605 1.4535 1.0997 1.4680 1.0953 2.1887 8.7946 6.2452 9.3260 1.0804 1.0602 1.0358 1.0633 1.0997 1.1038 1.0977 1.1014 1.0779 1.0646 1.0782 1.0657 0.0012 0.0082 0.0040 0.0043 0.0116 0.0100 0.0271 0.0223 0.0465 0.0624 0.1937 0.1206 0.1612 0.3375 0.2190 0.1147 0.3936 0.2677 0.7618 0.7795 0.7103 0.7703 0.2798 0.6774 0.3697 0.8951 0.3589 2.1029 1.8547 1.5323 1.8786 1.6372 1.0984 1.1022 1.7935 1.1103 1.0622 1.4459 2.9288 1.4805 1.2693 1.2944 0.9670 1.5095 1.5881 2.2350 1.5542 1.3412 1.7512 1.3832 1.4001 1.3136 1.8147 1.3761 1.8787 1.4060 2.9207 13.2211 9.6467 15.6738 5.6562 5.6085 5.4875 5.6660 5.9744 6.1688 6.2060 6.2537 7.5227 7.8403 7.9949 7.9130 0.1098 5.0717 0.8030 2.8154 5.2716 2.2901 11.2613 0.8861 14.7311 10.3599 1.5897 11.0862 17.0022 3.5955 8.0321 144.0889 35.8272 52.0343 15.9831 3.3623 44.5105 9.8752 42.5514 5.1750 205.8612 10.7345 86.3583 7.1720 5.8501 16.3812 53.7345 36.4544 14.1380 1.1897 43.0390 19.2019 14.7841 229.1556 13.7221 10.0568 10.4112 9.4772 1.6037 13.9631 19.8573 47.2261 7.0737 16.2257 13.1263 26.4873 70.8531 39.6362 412.3795 23.0400 221.1813 24.5381 214.3065 262.1451 62.7958 261.3622 17.5736 21.2065 8.1186 30.4694 3.5038 33.5488 8.1821 19.2281 126.0950 35.5901 77.5378 2.6106 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.15 0.03 -0.15 -0.01 -0.07 -0.13 -0.06 0.01 0.08 -0.01 0.09 0.19 -0.01 0.10 0.20 -0.01 -0.01 0.01 -0.01 -0.08 -0.13 -0.01 -0.05 -0.09 0.06 -0.02 -0.15 -0.01 -0.07 -0.12 -0.01 -0.08 -0.14 -0.04 0.02 0.09 -0.04 0.06 0.19 -0.01 0.04 0.10 -0.06 -0.10 -0.10 0.05 -0.02 -0.11 0.05 -0.05 -0.23 0.00 -0.01 0.01 -0.01 -0.05 -0.09 0.09 -0.01 -0.29 -0.11 -0.25 -0.16 0.16 0.07 -0.08 0.01 0.10 0.24 -0.13 0.06 0.23 -0.01 0.06 0.18 -0.02 0.17 0.34 -0.08 0.16 -0.11 0.01 -0.03 -0.11 -0.04 -0.08 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