Gaussian 09 GINC-KIMIK2069 CBGUSER 000255930 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 126.0471 0 1 AuxInfo=1/0/N:8,6,7,9,5,3,1,2,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30963.inp" -scrdir="/scratch/" chk=000255930.chk nprocshared=4 mem=3GB #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 000255930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 6 14 7 15 8 16 9 9 17 18 7 8 10 9 11 12 13 1.4428 0.985 1.4273 1.0024 1.4259 0.9909 1.2213 1.3814 1.0099 1.0084 1.5442 1.5427 1.1142 1.5418 1.1206 1.1093 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 9 9 17 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 12 4 4 5 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 14 15 16 17 18 18 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 5 7 7 109.9477 108.9702 110.241 121.7556 120.3964 117.3213 106.469 104.2522 109.6868 112.9521 110.8541 112.221 110.1222 109.3478 104.3492 110.9344 111.5849 110.2935 112.5737 109.9061 102.9728 109.8665 111.6092 109.7177 121.825 122.7559 115.4024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 15 15 15 16 16 16 17 17 18 18 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 2 2 6 6 11 11 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 7 7 7 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 7 8 10 6 9 11 6 12 13 4 7 4 7 2 9 11 2 9 11 2 9 11 3 12 13 3 12 13 3 12 13 4 5 4 5 4 5 86.9922 -153.3612 -33.0102 -37.0643 85.0732 -156.9411 63.2126 -59.604 -176.4532 174.2778 -7.1738 2.8268 -178.6248 43.741 -77.453 159.1324 -70.0867 168.7193 45.3047 162.9853 41.7912 -81.6233 -118.796 4.0427 125.9796 -3.6317 119.2071 -118.8561 122.569 -114.5923 7.3445 -145.8149 35.6516 -24.1662 157.3004 99.987 -78.5464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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= 2628 NPrTT= 13419 LenC2= 2541 LenP2D= 9284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.54D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00290 0.00880 0.01087 0.01268 0.01889 0.02104 0.02439 0.03605 0.04457 0.04908 0.05123 0.05537 0.05739 0.06149 0.07403 0.08282 0.11925 0.13824 0.14503 0.15679 0.15961 0.16214 0.16668 0.16942 0.18843 0.20656 0.22503 0.24355 0.25067 0.25759 0.28075 0.29719 0.31453 0.32186 0.32686 0.32834 0.34481 0.37867 0.40253 0.44819 0.45904 0.46502 0.47281 0.48481 0.49236 0.50716 0.82876 RFO step: Lambda=-2.16587950D-07. 1 2 3 0.00171879 0.00000140 0.00000000 0.00000111 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.78608 1.88020 2.80078 1.88146 2.77114 1.88067 2.40325 2.59475 1.92968 1.92663 2.91250 2.93225 2.09073 2.92437 2.08573 2.09567 2.07940 1.86704 1.85766 1.86574 2.08291 2.08716 2.11004 1.90812 1.84682 1.93187 1.94371 1.88348 1.95001 1.94008 1.93020 1.82873 1.93347 1.91606 1.91251 1.97319 1.94802 1.84053 1.88154 1.92651 1.89295 2.16229 2.13011 1.99078 1.32595 -2.86212 -0.74653 -0.82283 1.33249 -2.89136 1.20359 -0.92117 -2.97319 3.04694 -0.09581 -0.01130 3.12914 1.18856 -0.96490 -3.07947 -0.84602 -2.99948 1.16914 -2.99230 1.13742 -0.97715 -2.60751 -0.44578 1.61890 -0.53584 1.62588 -2.59262 1.57186 -2.54960 -0.48491 -2.55227 0.59045 -0.39313 2.74960 1.72354 -1.41692 0.00001 0.00004 -0.00007 -0.00001 0.00005 0.00005 0.00002 -0.00003 0.00000 -0.00001 -0.00005 -0.00009 -0.00002 0.00004 0.00002 -0.00003 0.00005 0.00005 0.00002 0.00010 0.00001 0.00000 0.00000 0.00005 0.00004 -0.00003 -0.00014 0.00004 0.00003 -0.00005 0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00010 0.00003 0.00006 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00007 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00031 -0.00004 0.00001 0.00011 0.00002 0.00003 -0.00007 0.00001 0.00000 -0.00002 -0.00014 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00039 -0.00035 0.00036 -0.00009 0.00004 0.00009 -0.00040 0.00019 -0.00010 -0.00011 0.00018 0.00021 -0.00055 0.00013 0.00011 0.00009 0.00008 0.00014 0.00005 0.00003 -0.00008 -0.00016 0.00010 0.00008 0.00005 -0.00005 0.00000 0.00132 0.00109 0.00141 0.00080 0.00063 0.00092 -0.00242 -0.00226 -0.00232 0.00026 0.00047 -0.00035 -0.00014 -0.00131 -0.00116 -0.00145 -0.00124 -0.00109 -0.00138 -0.00156 -0.00140 -0.00169 0.00264 0.00259 0.00264 0.00222 0.00217 0.00222 0.00252 0.00247 0.00252 -0.00062 -0.00083 -0.00116 -0.00137 -0.00091 -0.00112 -0.00025 0.00007 -0.00019 -0.00012 0.00000 0.00007 0.00009 -0.00006 0.00000 -0.00001 0.00000 -0.00018 -0.00007 0.00010 0.00005 -0.00008 0.00011 -0.00019 0.00040 -0.00005 0.00014 -0.00003 -0.00009 0.00038 -0.00014 0.00014 -0.00033 0.00006 -0.00010 0.00026 -0.00003 -0.00015 -0.00004 0.00013 -0.00018 -0.00014 -0.00019 0.00032 0.00002 0.00000 0.00000 -0.00004 -0.00005 0.00009 0.00044 0.00016 0.00004 -0.00039 -0.00027 -0.00059 -0.00044 -0.00021 -0.00031 0.00046 0.00021 0.00022 -0.00002 0.00001 -0.00011 0.00006 0.00015 0.00003 0.00019 0.00044 0.00032 0.00048 -0.00063 -0.00096 -0.00094 -0.00044 -0.00077 -0.00075 -0.00066 -0.00099 -0.00097 0.00279 0.00303 0.00307 0.00331 0.00309 0.00333 0.00006 0.00003 -0.00018 -0.00001 0.00002 0.00010 0.00002 -0.00005 0.00000 -0.00003 -0.00014 -0.00013 -0.00008 0.00009 0.00006 -0.00008 0.00012 0.00021 0.00005 0.00031 0.00005 0.00001 0.00000 -0.00002 0.00005 0.00004 -0.00044 0.00025 0.00011 -0.00029 0.00011 -0.00004 0.00005 0.00021 -0.00004 -0.00009 -0.00017 0.00024 -0.00015 0.00010 0.00008 0.00001 -0.00010 0.00009 0.00176 0.00126 0.00145 0.00042 0.00035 0.00033 -0.00286 -0.00248 -0.00263 0.00072 0.00069 -0.00013 -0.00016 -0.00130 -0.00127 -0.00139 -0.00109 -0.00106 -0.00119 -0.00112 -0.00109 -0.00121 0.00201 0.00163 0.00170 0.00178 0.00139 0.00147 0.00186 0.00148 0.00155 0.00217 0.00220 0.00190 0.00194 0.00218 0.00221 2.78614 1.88023 2.80060 1.88145 2.77117 1.88077 2.40327 2.59470 1.92968 1.92660 2.91236 2.93212 2.09065 2.92445 2.08579 2.09559 2.07952 1.86725 1.85771 1.86605 2.08296 2.08717 2.11004 1.90810 1.84687 1.93191 1.94327 1.88373 1.95012 1.93979 1.93031 1.82869 1.93353 1.91627 1.91246 1.97309 1.94785 1.84077 1.88139 1.92661 1.89303 2.16230 2.13001 1.99087 1.32771 -2.86086 -0.74509 -0.82242 1.33285 -2.89102 1.20073 -0.92365 -2.97582 3.04766 -0.09512 -0.01143 3.12897 1.18726 -0.96617 -3.08086 -0.84711 -3.00054 1.16795 -2.99342 1.13633 -0.97836 -2.60550 -0.44415 1.62060 -0.53407 1.62728 -2.59115 1.57373 -2.54812 -0.48336 -2.55010 0.59265 -0.39122 2.75154 1.72572 -1.41471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000036 0.006022 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.700498e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 6 14 7 15 8 16 9 9 17 18 7 8 10 9 11 12 13 1.4743 0.995 1.4821 0.9956 1.4664 0.9952 1.2717 1.3731 1.0211 1.0195 1.5412 1.5517 1.1064 1.5475 1.1037 1.109 1.1004 -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 = -0.0001|-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 6 7 8 9 9 17 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 12 4 4 5 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 14 15 16 17 18 18 7 8 10 8 10 10 6 9 11 9 11 11 6 12 13 12 13 13 5 7 7 106.9735 106.4361 106.8992 119.3419 119.5856 120.8966 109.3272 105.815 110.6882 111.3665 107.9157 111.7272 111.1586 110.5923 104.7783 110.7798 109.782 109.5786 113.0553 111.6131 105.4548 107.8042 110.3808 108.458 123.8903 122.0461 114.0636 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 14 14 15 15 15 16 16 16 17 17 18 18 1 1 1 8 8 8 10 10 10 1 1 1 7 7 7 10 10 10 2 2 6 6 11 1 1 1 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 7 7 7 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 7 8 10 6 9 11 6 12 13 4 7 4 7 2 9 11 2 9 11 2 9 11 3 12 13 3 12 13 3 12 13 4 5 4 5 4 75.9712 -163.9874 -42.7733 -47.1449 76.3463 -165.6625 68.9607 -52.7792 -170.3514 174.5767 -5.4895 -0.6475 179.2863 68.0996 -55.2845 -176.4405 -48.4733 -171.8573 66.9866 -171.4464 65.1696 -55.9865 -149.3991 -25.5413 92.7564 -30.7016 93.1562 -148.5461 90.0611 -146.0812 -27.7834 -146.2343 33.8305 -22.5245 157.5403 98.7516 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0471 AuxInfo=1/0/N:8,6,7,9,5,3,1,2,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.646821 0.000000 3.382714 2.901420 0.000000 3.314971 3.509315 4.884322 0.000000 4.095096 2.727188 5.064876 2.275788 0.000000 1.442837 2.436879 2.470270 2.831674 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1.541226 0.000000 2.414188 2.885810 1.466426 4.376042 4.951503 1.551681 2.554543 0.000000 2.895390 2.490945 4.323023 1.271746 1.373083 2.542143 1.547509 3.920826 0.000000 2.133121 3.425793 3.051026 2.697094 4.133781 1.106367 2.156038 2.214224 2.798231 0.000000 3.416366 2.061404 2.577954 3.050211 2.896613 2.178306 1.103722 2.853808 2.181215 2.459511 0.000000 2.383305 2.937016 2.139685 4.849454 5.234682 2.165609 3.058679 1.108980 4.337003 3.043637 3.589313 0.000000 2.945684 3.969605 2.054558 4.933782 5.851575 2.192666 3.447030 1.100372 4.701793 2.396024 3.627469 1.792587 0.000000 0.994959 3.512073 4.457914 2.305963 3.767723 2.005006 2.743142 3.263671 2.635915 2.275449 3.695934 3.366812 3.701022 0.000000 2.538472 0.995628 3.313855 3.732608 3.074465 2.548275 2.005734 2.931342 2.772128 3.594433 2.865152 2.657638 3.996276 3.114338 0.000000 3.776677 2.188782 0.995208 4.978843 4.646865 2.748570 2.543833 1.997324 4.068991 3.490838 2.391851 2.337901 2.867235 4.553557 2.717544 0.000000 4.330974 2.326547 4.923244 3.232277 1.021141 4.000014 2.560714 4.949208 2.074177 4.565662 2.898502 5.143920 5.944122 4.321220 2.774741 4.270491 0.000000 4.669197 3.732013 6.130139 2.591124 1.019526 4.580142 3.402254 5.880227 2.075358 4.856159 3.827448 6.149980 6.737612 4.268092 3.962706 5.665019 1.775199 0.000000 2.5699803 1.1287098 0.9253734 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= 108 108 108 108 108 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 2628 NPrTT= 13419 LenC2= 2540 LenP2D= 9268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.64D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -512.630909131548 -512.703895314247 -0.072986182699 -512.788114182542 -0.084218868295 -512.184558555181 0.603555627361 -512.787548381873 -0.602989826692 -512.857450763116 -0.069902381244 -512.858708169276 -0.001257406159 -512.858863822053 -0.000155652777 -512.858874108230 -0.000010286178 -512.858869876068 0.000004232162 -512.858869598908 0.000000277160 -512.858870015315 -0.000000416407 -512.858870024365 -0.000000009050 -512.858870042403 -0.000000018038 -512.858870042504 -0.000000000102 -512.858870042521 -0.000000000017 -512.858870042525 -0.000000000004 -512.858870043 17 5.110602835200e+02 -2.205648408783e+03 6.813872067639e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18333097. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.72777572e-01 5.73300645e-01 7.38822256e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 0.011819307 0.022784577 -0.013062996 0.000721115 0.028124029 0.020532193 -0.008794917 -0.003381271 0.029506544 0.001981192 -0.028912536 -0.064846330 -0.004714463 0.005836179 0.004815065 -0.006787139 -0.013066865 -0.005239596 -0.004906872 -0.021279502 0.001436658 -0.008318271 -0.005856990 -0.006260270 0.002840354 0.016604889 0.050627626 0.000509000 0.001111977 0.007449306 0.002933210 0.003249579 -0.010560937 0.003171076 -0.001758932 -0.006194414 0.003053597 0.003549648 -0.003777701 0.004106004 0.000339428 -0.003681682 -0.000737570 -0.006122759 -0.001627935 0.002227231 -0.000595599 0.000400363 -0.005692022 0.005564893 0.007283336 0.006589168 -0.006190743 -0.006799228 0.064846330 0.015175305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -512.871447546500 -512.871483622639 -0.000036076139 -512.871482243570 0.000001379069 -512.871484129704 -0.000001886134 -512.871484190536 -0.000000060832 -512.871484219356 -0.000000028820 -512.871484220221 -0.000000000865 -512.871484220253 -0.000000000032 -512.871484220253 0.000000000000 -512.871484220 9 5.106113135802e+02 -2.195807749113e+03 6.766530576034e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18332996. IVT= 54874 IEndB= 54874 NGot= 402653184 MDV= 385272870 LenX= 385272870 LenY= 385260765 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 -18.797698 -18.772722 -18.756774 -18.755690 -14.041004 -10.024951 -9.978269 -9.964795 -9.945884 -0.978096 -0.957013 -0.936816 -0.922006 -0.847930 -0.710533 -0.650896 -0.574244 -0.539908 -0.514965 -0.492773 -0.471907 -0.440124 -0.436425 -0.416692 -0.381669 -0.370844 -0.357608 -0.353953 -0.321668 -0.300382 -0.286009 -0.272459 -0.251642 -0.238335 -0.219892 -0.217956 -0.052984 0.018131 0.035986 0.062583 0.082242 0.094469 0.095757 0.111186 0.126727 0.141656 0.145017 0.156671 0.173557 0.202445 0.214284 0.223346 0.257019 0.261567 0.291276 0.300167 0.323216 0.330657 0.363251 0.372295 0.383431 0.411699 0.419518 0.429380 0.452599 0.478192 0.482683 0.504531 0.576058 0.614068 0.615858 0.640040 0.675047 0.753708 0.759784 0.782000 0.789651 0.810229 0.852169 0.868317 0.889137 0.909898 0.928707 0.945087 0.964824 0.973452 1.006619 1.029477 1.057977 1.091068 1.113670 1.150391 1.231912 1.306239 1.321223 1.579421 1.660982 1.717171 1.755398 22.365430 22.494047 22.576067 22.611022 31.430331 41.460459 41.495534 41.505865 41.536813 29.118690 29.118582 29.117762 29.118714 22.045657 15.957895 15.957636 15.959191 15.959134 2.351652 2.586343 2.584121 2.582932 2.163791 1.815556 1.660307 1.649519 1.779018 1.423928 1.605351 1.346537 1.493266 1.591640 1.680735 2.187555 1.694656 1.582735 1.691471 1.989855 2.127238 2.196031 2.251452 2.032961 2.230225 2.261851 2.391674 2.142162 1.631622 1.870939 1.480183 1.885765 1.798600 1.526548 1.544620 1.515040 1.829457 1.585329 1.682150 1.953916 1.709156 1.788938 1.426421 1.965679 1.817062 1.403987 1.739065 1.485459 1.645481 1.967905 2.265382 2.274527 1.975520 1.821193 1.842668 2.178146 2.887049 2.412541 2.394780 2.419279 2.409411 2.557045 2.490249 2.406930 2.736867 2.679278 2.855091 2.851169 2.991007 2.927309 2.912724 2.745537 3.113580 3.021289 2.873896 2.992913 2.937105 2.624192 2.911142 2.830149 2.697994 2.701458 2.647620 2.847215 3.467698 3.126694 4.877014 5.064157 4.993832 4.795607 57.415814 57.404762 57.393262 57.374840 80.073980 105.851182 105.848794 105.848483 105.844545 5.106113135802D+02 PT758.600S 2018-02-12T20:26:21.000+01:00 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 N C C C C H H H H H H H H H -0.478220 -0.460439 -0.418237 -0.235871 -0.609236 -0.154746 -0.238331 -0.365240 0.174984 0.268327 0.297087 0.226927 0.219151 0.372561 0.362205 0.364628 0.342852 0.331599 0.00000 -10.02495 -9.97827 -9.96480 -9.94588 -0.97810 -0.95701 -0.93682 -0.92201 -0.84793 -0.71053 -0.65090 -0.57424 -0.53991 -0.51496 -0.49277 -0.47191 -0.44012 -0.43642 -0.41669 -0.38167 -0.37084 -0.35761 -0.35395 -0.32167 -0.30038 -0.28601 -0.27246 -0.25164 -0.23833 -0.21989 -0.21796 -0.05298 0.01813 0.03599 0.06258 0.08224 0.09447 0.09576 0.11119 0.12673 0.14166 0.14502 0.15667 0.17356 0.20244 0.21428 0.22335 0.25702 0.26157 0.29128 0.30017 0.32322 0.33066 0.36325 0.37229 0.38343 0.41170 0.41952 0.42938 0.45260 0.47819 0.48268 0.50453 0.57606 0.61407 0.61586 0.64004 0.67505 0.75371 0.75978 0.78200 0.78965 0.81023 0.85217 0.86832 0.88914 0.90990 0.92871 0.94509 0.96482 0.97345 1.00662 1.02948 1.05798 1.09107 1.11367 1.15039 1.23191 1.30624 1.32122 1.57942 1.66098 1.71717 1.75540 22.36543 22.49405 22.57607 22.61102 31.43033 41.46046 41.49553 41.50587 41.53681 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 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1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13236 0.85947 0.94423 0.91656 1.16360 1.11815 1.15329 0.39375 0.40566 0.38170 1.13236 0.85948 0.94386 0.91717 1.33258 0.97945 1.12292 0.54723 0.22923 0.40993 1.13235 0.85949 0.94694 0.90665 1.20573 1.26860 0.96307 0.44115 0.48284 0.22996 1.13251 0.85921 0.97107 0.86172 1.30468 1.04348 1.02985 0.45416 0.37258 0.24772 1.15913 0.83129 0.82793 0.72559 0.98432 1.13852 1.01848 0.19705 0.47740 0.23667 1.17446 0.81408 0.74589 0.54920 0.85955 0.84631 0.83698 0.03661 0.15057 0.12035 1.17445 0.81400 0.74528 0.56764 0.89753 0.80293 0.85474 0.14727 0.11201 0.11808 1.17441 0.81421 0.74413 0.60468 0.90866 0.92565 0.75129 0.15438 0.19837 0.08831 1.17460 0.81409 0.79384 0.24583 0.88632 0.73952 0.83756 0.11472 0.15980 0.04406 0.51381 0.23475 0.50994 0.19314 0.51121 0.27524 0.51716 0.25050 0.47501 0.14939 0.47607 0.16017 0.47825 0.15329 0.48204 0.16454 0.48680 0.17327 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 N C C C C H H H H H H H H H -0.468748 -0.474210 -0.436781 -0.276963 -0.596358 -0.134005 -0.233920 -0.364085 0.189660 0.251440 0.296925 0.213549 0.232336 0.375594 0.363759 0.368462 0.353413 0.339932 0.00000 1.19636148e+00 3.09802205e-01 6.28188236e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0408 0.7874 1.5967 3.5237 -53.0645 -55.4865 -55.7452 0.1848 9.4702 -0.9615 1.7009 -0.7211 -0.9798 0.1848 9.4702 -0.9615 80.3481 54.9985 -15.9410 3.3016 16.5901 -7.7022 12.3398 16.9120 4.9035 -13.0908 -900.7858 -265.3538 -371.4153 59.3312 129.5816 121.9970 -4.0576 22.0634 -9.9841 -202.9296 -228.3615 -121.3479 -5.9881 15.6818 46.7431 0 -512.8714842 7.344E-9 3.303E-5 1.2646048,-0.5361184,-0.7284864,0.1374153,7.0408461,-0.7148409 C01 [X(C4H9N1O4)] 1.1963615 0.3098022 0.6281882 @ -0.000013357 -0.000011968 0.000023222 -0.000036360 -0.000027311 -0.000077605 0.000031017 0.000068356 0.000011688 -0.000007079 -0.000026021 -0.000013466 -0.000001741 0.000000594 -0.000045999 0.000004873 0.000040920 0.000003323 -0.000093613 0.000068584 0.000026439 0.000022720 -0.000020228 -0.000026252 0.000054359 0.000009027 0.000057904 -0.000004975 0.000008919 0.000013611 0.000004523 0.000003465 0.000045509 0.000004232 -0.000028150 -0.000001877 -0.000016008 -0.000009874 -0.000052052 0.000019416 -0.000008521 -0.000048614 0.000002446 -0.000001697 0.000005824 0.000042579 -0.000043655 0.000060700 0.000000799 -0.000019784 0.000010013 -0.000013832 -0.000002654 0.000007632 126.0471 AuxInfo=1/0/N:8,6,7,9,5,3,1,2,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000255930 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 126.0471 0 1 AuxInfo=1/0/N:8,6,7,9,5,3,1,2,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31609.inp" -scrdir="/scratch/" chk=000255930-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255930 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 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 (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| 0.000221 0.000058 0.024143 0.007420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.835907e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 495.6718643264 108 252 108 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:8,6,7,9,5,3,1,2,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.997720 0.000000 3.676590 2.883370 0.000000 2.944059 3.619494 5.027612 0.000000 3.991280 2.741673 5.133981 2.334543 0.000000 1.474329 2.494201 2.518000 2.834895 3.745946 0.000000 2.460305 1.482109 2.787981 2.469942 2.452134 1.541226 0.000000 2.414187 2.885810 1.466426 4.376042 4.951502 1.551681 2.554543 0.000000 2.895390 2.490945 4.323024 1.271746 1.373084 2.542143 1.547509 3.920826 0.000000 2.133122 3.425792 3.051026 2.697094 4.133781 1.106367 2.156038 2.214224 2.798231 0.000000 3.416367 2.061404 2.577954 3.050212 2.896613 2.178306 1.103722 2.853808 2.181215 2.459511 0.000000 2.383305 2.937016 2.139684 4.849454 5.234682 2.165608 3.058679 1.108979 4.337003 3.043637 3.589313 0.000000 2.945684 3.969605 2.054558 4.933782 5.851574 2.192666 3.447030 1.100372 4.701792 2.396024 3.627469 1.792586 0.000000 0.994958 3.512073 4.457914 2.305964 3.767723 2.005006 2.743142 3.263670 2.635915 2.275449 3.695934 3.366811 3.701022 0.000000 2.538471 0.995629 3.313855 3.732608 3.074465 2.548275 2.005734 2.931342 2.772129 3.594433 2.865153 2.657638 3.996276 3.114338 0.000000 3.776677 2.188783 0.995207 4.978844 4.646864 2.748570 2.543833 1.997324 4.068992 3.490838 2.391850 2.337901 2.867235 4.553556 2.717545 0.000000 4.330974 2.326546 4.923244 3.232278 1.021141 4.000015 2.560715 4.949208 2.074178 4.565663 2.898503 5.143920 5.944122 4.321220 2.774741 4.270492 0.000000 4.669197 3.732013 6.130139 2.591124 1.019527 4.580142 3.402254 5.880227 2.075358 4.856158 3.827449 6.149980 6.737612 4.268093 3.962707 5.665019 1.775200 0.000000 C4H9NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0471 AuxInfo=1/0/N:8,6,7,9,5,3,1,2,4/CRV:4.3,9.1/rA:18OOOO1NCCCC3HHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s5s7;s6;s7;s8;s8;s1;s2;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;; 2.5699798 1.1287097 0.9253734 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= 2628 NPrTT= 13419 LenC2= 2540 LenP2D= 9268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.64D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -512.649527255286 -512.713515797347 -0.063988542061 -512.774288794759 -0.060772997412 -512.267417870594 0.506870924165 -512.822328501822 -0.554910631228 -512.866781658338 -0.044453156516 -512.871117774239 -0.004336115901 -512.871427901642 -0.000310127404 -512.871435951724 -0.000008050082 -512.871436912674 -0.000000960949 -512.871441476289 -0.000004563616 -512.871441610294 -0.000000134005 -512.871441577013 0.000000033282 -512.871441729672 -0.000000152659 -512.871441737481 -0.000000007809 -512.871441737658 -0.000000000178 -512.871441737664 -0.000000000005 -512.871441737676 -0.000000000012 -512.871441738 18 5.106115623747e+02 -2.195808023684e+03 6.766531552450e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18333176. IVT= 55054 IEndB= 55054 NGot= 402653184 MDV= 385272690 LenX= 385272690 LenY= 385260585 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= 5886 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18328455. 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= 5886 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= 4.55D-15 1.75D-09 XBig12= 9.32D+01 5.93D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.55D-15 1.75D-09 XBig12= 4.72D+01 2.02D+00. 54 vectors produced by pass 2 Test12= 4.55D-15 1.75D-09 XBig12= 1.49D-01 4.18D-02. 54 vectors produced by pass 3 Test12= 4.55D-15 1.75D-09 XBig12= 9.52D-05 1.01D-03. 33 vectors produced by pass 4 Test12= 4.55D-15 1.75D-09 XBig12= 8.69D-09 1.08D-05. 3 vectors produced by pass 5 Test12= 4.55D-15 1.75D-09 XBig12= 6.79D-13 9.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 252 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.070 -1.729 66.519 1.619 -3.445 50.443 97.010 0.620 129.634 3.611 -12.230 86.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT368.400S 2018-02-12T20:28:01.000+01:00 -18.79770 -18.77271 -18.75677 -18.75568 -14.04101 -10.02495 -9.97826 -9.96479 -9.94588 -0.97810 -0.95701 -0.93681 -0.92200 -0.84793 -0.71053 -0.65090 -0.57424 -0.53991 -0.51497 -0.49277 -0.47190 -0.44012 -0.43642 -0.41669 -0.38167 -0.37084 -0.35761 -0.35395 -0.32167 -0.30038 -0.28601 -0.27245 -0.25164 -0.23833 -0.21988 -0.21796 -0.05298 0.01814 0.03599 0.06258 0.08225 0.09447 0.09576 0.11118 0.12673 0.14165 0.14502 0.15667 0.17356 0.20244 0.21428 0.22332 0.25702 0.26155 0.29124 0.30017 0.32321 0.33062 0.36325 0.37229 0.38343 0.41171 0.41954 0.42937 0.45262 0.47818 0.48271 0.50454 0.57608 0.61409 0.61587 0.64005 0.67505 0.75370 0.75978 0.78200 0.78964 0.81024 0.85217 0.86834 0.88915 0.90990 0.92871 0.94509 0.96483 0.97347 1.00661 1.02949 1.05798 1.09106 1.11366 1.15039 1.23191 1.30618 1.32122 1.57942 1.66098 1.71716 1.75539 22.36543 22.49405 22.57607 22.61103 31.43033 41.46047 41.49555 41.50588 41.53682 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 N C C C C H H H H H H H H H -0.468768 -0.474257 -0.436812 -0.276910 -0.596317 -0.134061 -0.233679 -0.364061 0.189501 0.251449 0.296910 0.213538 0.232336 0.375582 0.363747 0.368452 0.353414 0.339937 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O N C C C C -0.093185 -0.110509 -0.068360 -0.276910 0.097033 0.117388 0.063231 0.081812 0.189501 0.00000 1.00121141e+00 -7.33633601e-01 6.17627058e-01 7.10697155e+01 -1.72940795e+00 6.65186092e+01 1.61911540e+00 -3.44548924e+00 5.04431262e+01 -18.9272 -13.2677 -5.5665 0.0004 0.0006 0.0008 58.7725 76.1318 101.3940 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 58.6704 76.0819 101.3478 159.9557 219.2774 223.1635 305.1864 389.2174 433.8557 467.1472 496.6512 535.6171 562.9191 596.7600 607.9774 654.2810 676.7463 716.7390 805.8226 909.8931 928.3251 959.1562 1012.1767 1025.3358 1061.9684 1093.4319 1158.3013 1210.3477 1242.1983 1247.2837 1320.5403 1339.6440 1356.3978 1359.5341 1370.1550 1390.8319 1470.7852 1572.4670 1634.2552 2986.6196 3022.6263 3057.3050 3104.3527 3492.2725 3501.3179 3503.9163 3511.1204 3662.9778 6.6742 3.5632 4.4733 4.4702 4.6006 7.3667 4.2650 4.5781 2.7203 5.8380 1.3226 2.0139 1.1203 2.5232 1.1202 1.7391 1.1782 2.7780 4.1241 3.0278 3.5377 4.8932 1.8166 3.1248 1.9442 2.7152 1.0861 1.3040 1.3348 1.2448 1.2936 1.3995 1.3845 3.2568 1.2470 1.2429 1.0759 1.4551 3.9634 1.0679 1.0851 1.0844 1.0978 1.0657 1.0648 1.0451 1.0649 1.1048 0.0135 0.0122 0.0271 0.0674 0.1303 0.2162 0.2340 0.4086 0.3017 0.7506 0.1922 0.3404 0.2092 0.5294 0.2440 0.4386 0.3179 0.8408 1.5778 1.4769 1.7963 2.6523 1.0965 1.9356 1.2918 1.9126 0.8585 1.1255 1.2135 1.1410 1.3291 1.4798 1.5008 3.5467 1.3792 1.4166 1.3713 2.1198 6.2367 5.6122 5.8409 5.9719 6.2331 7.6581 7.6912 7.5596 7.7350 8.7335 14.5012 8.8402 5.3597 8.1272 7.5761 1.1168 18.9484 9.7074 1.6445 5.7036 0.6192 54.4374 201.1150 35.1126 291.4131 212.1593 86.7080 46.3328 15.0224 20.3151 12.5401 141.7564 51.2863 6.1391 1.3344 16.3969 51.5236 49.5374 21.0691 7.3379 8.3328 39.5908 2.7499 94.8711 22.3846 25.2560 6.3700 65.6234 317.4459 37.5593 18.8783 11.8839 26.3504 17.2087 17.1226 51.4843 21.8369 53.0771 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.03 0.14 -0.19 -0.02 0.04 0.05 0.02 -0.09 0.12 0.02 0.09 0.41 0.02 -0.16 -0.31 -0.02 0.00 -0.09 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.00 -0.01 0.06 -0.04 -0.10 -0.16 0.03 -0.05 0.04 0.00 0.12 -0.04 -0.02 -0.08 -0.13 0.05 0.01 -0.23 0.03 0.06 0.04 0.07 -0.01 0.19 0.04 -0.23 -0.50 0.02 -0.16 -0.29 -0.07 -0.13 0.18 0.00 0.14 0.15 0.10 -0.07 0.00 0.01 -0.02 -0.06 -0.01 -0.05 -0.13 0.02 0.04 0.03 -0.01 0.03 0.04 -0.03 0.06 -0.20 0.00 -0.01 -0.05 0.17 0.15 0.12 -0.07 -0.04 0.10 -0.25 0.28 -0.24 0.06 -0.05 -0.49 -0.08 -0.06 0.31 0.00 0.26 0.07 0.07 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