Gaussian 09 GINC-KIMIK2034 CBGUSER 000095133 EM64L-G09RevD.01 5-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 182.06729999999993 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,5,4,3,2,1,6/CRV:1.3,7.2/rA:26OOOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s4s9;s5s10;s7s11;s8;s9;s10;s11;s12;s12;s1;s2;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8796.inp" -scrdir="/scratch/" chk=000095133.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 000095133 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 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 1 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 8 20 9 21 10 23 11 24 12 25 7 26 13 9 10 14 11 15 12 16 13 17 18 19 22 1.4356 0.9889 1.4202 0.9919 1.4393 0.9763 1.439 0.9812 1.4304 0.9776 1.3882 1.0155 1.2961 1.5489 1.5448 1.1197 1.5566 1.1232 1.5409 1.1119 1.5149 1.1168 1.1137 1.1009 1.1053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 11 12 7 6 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 13 5 5 5 10 10 18 7 7 11 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 20 21 23 24 25 26 13 9 10 14 10 14 14 8 11 15 11 15 15 8 12 16 12 16 16 9 13 17 13 17 17 10 18 19 18 19 19 11 22 22 108.8908 111.0254 111.0284 110.6937 110.9796 103.0521 112.8204 103.9629 110.0059 107.881 112.4215 112.2974 110.0109 111.1607 110.2404 102.941 110.7343 112.4164 109.0845 102.6122 109.2214 109.6958 112.9915 110.7785 111.1785 106.4051 109.9412 107.0799 110.7619 110.2767 112.1489 108.8634 103.4948 111.2951 111.6374 112.2514 108.9725 117.4992 127.0229 115.4745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 6 6 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 2 2 2 8 8 8 15 15 15 3 3 3 8 8 8 16 16 16 4 4 9 9 17 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 10 14 8 11 15 8 12 16 9 13 17 10 18 19 13 11 22 2 11 15 2 11 15 2 11 15 3 12 16 3 12 16 3 12 16 4 13 17 4 13 17 4 13 17 5 18 19 5 18 19 5 18 19 7 22 7 22 7 22 -178.3911 -57.8074 62.2007 -25.5343 97.6509 -146.0989 166.8312 -73.0433 49.0424 163.6604 43.6661 -78.4097 -80.4063 160.7308 43.8338 178.8262 178.8541 -0.4456 -22.7321 -145.6336 92.0674 -141.6761 95.4223 -26.8767 93.6223 -29.2793 -151.5783 63.52 -53.958 -179.4611 178.8617 61.3836 -64.1194 -55.1882 -172.6662 61.8307 -83.4389 36.0223 160.7652 39.9948 159.4559 -75.8011 164.2187 -76.3201 48.4228 152.1406 -94.2295 28.4677 -94.3355 19.2944 141.9916 30.9517 144.5816 -92.7212 -91.875 87.5057 150.8122 -29.8071 27.1383 -153.4811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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= 5460 NPrTT= 27807 LenC2= 5021 LenP2D= 17058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.45D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00308 0.00345 0.00431 0.00434 0.00681 0.01058 0.01164 0.01275 0.01350 0.01436 0.01587 0.03511 0.04010 0.04082 0.04606 0.04818 0.05021 0.05149 0.05434 0.05577 0.05853 0.06131 0.07723 0.07988 0.08312 0.08436 0.11607 0.13795 0.14186 0.15866 0.16090 0.16101 0.16268 0.16432 0.16814 0.16954 0.17144 0.18379 0.19550 0.19751 0.20258 0.21215 0.21509 0.21791 0.25482 0.26508 0.28386 0.29955 0.30663 0.31309 0.31555 0.32024 0.32191 0.32413 0.32570 0.33075 0.33464 0.33716 0.36563 0.39597 0.40753 0.41746 0.42410 0.43387 0.45385 0.49844 0.50060 0.51108 0.51864 0.52066 0.70198 RFO step: Lambda=-9.54190291D-08. 1 2 0.00101473 0.00000094 0.00000046 0.00000004 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 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 D53 D54 D55 D56 D57 D58 D59 D60 2.79586 1.87498 2.77785 1.87849 2.80777 1.86914 2.81346 1.87259 2.78171 1.87157 2.77075 1.87518 2.47638 2.91039 2.90822 2.09005 2.90740 2.09345 2.92178 2.09843 2.85363 2.09202 2.08173 2.10125 2.07494 1.86298 1.84901 1.92611 1.88854 1.90899 1.78995 1.92765 1.81278 1.91087 1.91704 2.04692 1.89335 1.88047 1.87964 1.89308 1.91487 1.98179 1.90935 1.88464 1.78645 1.90835 1.92736 2.00659 1.89906 1.93091 1.87991 1.92397 1.91104 1.95376 1.89086 1.90365 1.95886 1.84130 1.93304 1.91747 1.91339 1.89781 2.03770 2.17148 2.07355 3.13840 -0.94528 1.11629 0.75588 2.90743 -1.32088 3.02847 -1.11956 1.00897 2.90689 0.77065 -1.32365 -1.24962 2.94576 0.89521 3.10421 3.09454 -0.01408 -0.99612 -3.09249 1.08416 -3.10658 1.08024 -1.02630 1.04261 -1.05375 3.12289 0.97727 -1.08962 3.01719 3.03561 0.96872 -1.20766 -1.10696 3.10934 0.93295 -1.46436 0.65340 2.75316 0.62438 2.74214 -1.44129 2.74478 -1.42064 0.67911 2.90953 -1.33091 0.75365 -1.37645 0.66630 2.75086 0.78314 2.82589 -1.37274 -1.79796 1.31258 2.39307 -0.77957 0.30079 -2.87185 0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00004 0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00005 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00000 -0.00009 -0.00004 -0.00002 0.00000 -0.00019 -0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00007 0.00003 0.00001 0.00000 0.00012 -0.00001 0.00009 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 -0.00002 0.00020 0.00006 -0.00016 -0.00016 0.00009 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00003 0.00003 -0.00007 -0.00005 0.00000 0.00002 -0.00003 0.00002 0.00003 0.00011 0.00002 0.00013 -0.00007 -0.00010 -0.00008 0.00006 0.00009 -0.00002 -0.00004 -0.00007 -0.00002 0.00009 0.00012 -0.00020 -0.00007 -0.00006 -0.00011 0.00003 0.00008 -0.00002 -0.00020 -0.00026 -0.00021 -0.00011 -0.00010 -0.00009 0.00000 -0.00004 -0.00006 -0.00042 0.00061 0.00008 -0.00040 -0.00045 -0.00039 -0.00039 -0.00043 -0.00038 -0.00035 -0.00039 -0.00033 -0.00020 -0.00015 -0.00019 -0.00014 -0.00009 -0.00013 -0.00018 -0.00012 -0.00016 0.00004 0.00010 -0.00011 0.00011 0.00017 -0.00005 0.00011 0.00016 -0.00005 -0.00028 -0.00015 -0.00024 -0.00036 -0.00023 -0.00032 -0.00032 -0.00020 -0.00029 -0.00116 -0.00066 -0.00126 -0.00076 -0.00104 -0.00054 0.00000 -0.00002 0.00002 0.00007 -0.00003 0.00001 -0.00040 -0.00003 -0.00006 0.00000 0.00006 0.00000 0.00005 0.00006 0.00007 -0.00001 0.00009 -0.00004 0.00001 0.00001 0.00009 0.00006 -0.00002 0.00002 -0.00001 0.00007 -0.00005 0.00003 0.00011 0.00006 0.00015 0.00016 -0.00004 0.00012 0.00001 -0.00008 -0.00004 0.00003 -0.00005 -0.00002 0.00023 -0.00021 -0.00001 0.00006 0.00004 0.00003 0.00002 0.00002 0.00005 -0.00015 0.00002 0.00008 0.00011 -0.00012 0.00000 -0.00009 0.00002 0.00001 0.00010 -0.00003 -0.00007 -0.00003 0.00004 -0.00011 0.00009 -0.00016 -0.00021 -0.00010 0.00075 0.00046 0.00066 -0.00042 -0.00036 -0.00051 -0.00048 -0.00040 -0.00041 0.00008 0.00011 0.00008 -0.00046 0.00090 0.00002 0.00058 0.00077 0.00083 0.00050 0.00069 0.00075 0.00056 0.00075 0.00081 0.00003 -0.00004 0.00010 0.00002 -0.00005 0.00009 -0.00007 -0.00014 0.00000 0.00011 0.00015 -0.00003 -0.00009 -0.00006 -0.00024 -0.00019 -0.00015 -0.00033 0.00037 0.00037 0.00028 0.00045 0.00046 0.00036 0.00042 0.00042 0.00032 -0.00064 0.00018 -0.00064 0.00018 -0.00051 0.00031 -0.00006 -0.00002 -0.00008 0.00003 -0.00005 0.00001 -0.00059 -0.00004 -0.00008 0.00001 0.00010 -0.00003 -0.00003 0.00009 0.00008 -0.00002 0.00021 -0.00005 0.00010 0.00002 0.00012 0.00006 -0.00001 0.00002 0.00001 0.00010 -0.00003 0.00001 0.00031 0.00013 -0.00001 -0.00001 0.00005 0.00007 0.00003 -0.00009 -0.00005 0.00001 -0.00001 -0.00002 0.00021 -0.00018 0.00002 -0.00001 0.00000 0.00002 0.00005 -0.00001 0.00007 -0.00012 0.00013 0.00010 0.00024 -0.00019 -0.00010 -0.00017 0.00007 0.00011 0.00008 -0.00007 -0.00013 -0.00005 0.00014 0.00002 -0.00012 -0.00023 -0.00027 -0.00021 0.00078 0.00054 0.00064 -0.00062 -0.00062 -0.00072 -0.00059 -0.00050 -0.00050 0.00008 0.00006 0.00002 -0.00087 0.00151 0.00010 0.00018 0.00032 0.00044 0.00011 0.00026 0.00038 0.00022 0.00036 0.00048 -0.00017 -0.00019 -0.00009 -0.00012 -0.00014 -0.00004 -0.00025 -0.00027 -0.00016 0.00016 0.00025 -0.00015 0.00002 0.00011 -0.00029 -0.00008 0.00001 -0.00038 0.00009 0.00023 0.00004 0.00010 0.00023 0.00004 0.00009 0.00022 0.00004 -0.00180 -0.00048 -0.00190 -0.00058 -0.00155 -0.00023 2.79580 1.87496 2.77777 1.87853 2.80772 1.86915 2.81287 1.87256 2.78163 1.87158 2.77085 1.87515 2.47635 2.91048 2.90830 2.09003 2.90761 2.09340 2.92188 2.09844 2.85375 2.09208 2.08172 2.10127 2.07495 1.86308 1.84898 1.92611 1.88885 1.90911 1.78994 1.92765 1.81283 1.91094 1.91707 2.04683 1.89330 1.88048 1.87963 1.89306 1.91508 1.98161 1.90937 1.88463 1.78644 1.90837 1.92741 2.00658 1.89914 1.93080 1.88004 1.92407 1.91129 1.95357 1.89076 1.90348 1.95893 1.84141 1.93312 1.91740 1.91326 1.89776 2.03784 2.17149 2.07343 3.13817 -0.94555 1.11608 0.75665 2.90797 -1.32024 3.02785 -1.12018 1.00825 2.90630 0.77015 -1.32415 -1.24954 2.94582 0.89523 3.10334 3.09604 -0.01397 -0.99594 -3.09216 1.08460 -3.10646 1.08050 -1.02593 1.04283 -1.05339 3.12337 0.97710 -1.08981 3.01710 3.03549 0.96858 -1.20770 -1.10721 3.10907 0.93279 -1.46420 0.65365 2.75302 0.62439 2.74225 -1.44157 2.74470 -1.42063 0.67873 2.90962 -1.33068 0.75369 -1.37636 0.66653 2.75090 0.78323 2.82612 -1.37270 -1.79976 1.31210 2.39117 -0.78015 0.29924 -2.87207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000018 0.006818 0.001015 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.860932e-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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 8 20 9 21 10 23 11 24 12 25 7 26 13 9 10 14 11 15 12 16 13 17 18 19 22 1.4795 0.9922 1.47 0.9941 1.4858 0.9891 1.4888 0.9909 1.472 0.9904 1.4662 0.9923 1.3104 1.5401 1.539 1.106 1.5385 1.1078 1.5461 1.1104 1.5101 1.107 1.1016 1.1119 1.098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 9 10 11 12 7 6 1 1 1 9 9 10 2 2 2 8 8 11 3 3 3 8 8 12 4 4 4 9 9 13 5 5 5 10 10 18 7 7 11 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 20 21 23 24 25 26 13 9 10 14 10 14 14 8 11 15 11 15 15 8 12 16 12 16 16 9 13 17 13 17 17 10 18 19 18 19 19 11 22 22 106.7412 105.9403 110.3578 108.2053 109.3769 102.5567 110.4464 103.8645 109.4849 109.8381 117.2801 108.4808 107.7432 107.6953 108.4653 109.7139 113.548 109.3977 107.982 102.356 109.3404 110.4295 114.9694 108.8084 110.6332 107.7109 110.2356 109.4948 111.9422 108.338 109.0713 112.2343 105.4989 110.7552 109.8632 109.6294 108.7364 116.7518 124.4164 118.8056 -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 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 D53 D54 D55 D56 D57 D58 D59 20 20 20 21 21 21 23 23 23 24 24 24 25 25 25 26 6 6 1 1 1 10 10 10 14 14 14 1 1 1 9 9 9 14 14 14 2 2 2 8 8 8 15 15 15 3 3 3 8 8 8 16 16 16 4 4 9 9 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 9 10 14 8 11 15 8 12 16 9 13 17 10 18 19 13 11 22 2 11 15 2 11 15 2 11 15 3 12 16 3 12 16 3 12 16 4 13 17 4 13 17 4 13 17 5 18 19 5 18 19 5 18 19 7 22 7 22 7 179.8168 -54.1606 63.9587 43.3085 166.5836 -75.6808 173.5185 -64.146 57.8097 166.5526 44.155 -75.8396 -71.5982 168.7795 51.2917 177.8581 177.3039 -0.8066 -57.0735 -177.1865 62.1177 -177.9939 61.8931 -58.8027 59.7373 -60.3756 178.9285 55.9936 -62.4306 172.872 173.9279 55.5037 -69.1937 -63.4241 178.1518 53.4544 -83.9014 37.4373 157.7446 35.7742 157.113 -82.5798 157.2643 -81.397 38.9103 166.7035 -76.2553 43.1811 -78.865 38.1762 157.6126 44.8705 161.9116 -78.652 -103.0158 75.2054 137.113 -44.6658 17.2342 -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|-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 0 182.06729999999993 AuxInfo=1/0/N:13,12,11,10,9,8,7,5,4,3,2,1,6/CRV:1.3,7.2/rA:26OOOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s4s9;s5s10;s7s11;s8;s9;s10;s11;s12;s12;s1;s2;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.467770 0.000000 2.761598 4.703389 0.000000 3.723636 3.047042 4.518355 0.000000 3.932026 4.204736 3.615031 5.129992 0.000000 6.901482 4.719439 8.185274 4.339086 6.815032 0.000000 5.911299 4.007069 6.918247 3.167845 5.757856 1.388155 0.000000 1.435585 2.450379 2.330016 2.692046 3.307705 6.094331 4.938515 0.000000 2.352281 1.420193 3.747833 2.399773 3.214608 4.717488 3.669526 1.548942 0.000000 2.442308 3.713218 1.439265 3.772479 2.417785 6.956794 5.711619 1.544834 2.571205 0.000000 3.659698 2.443255 4.560155 1.439000 4.116089 3.647212 2.405892 2.555265 1.556585 3.432721 0.000000 2.922023 4.003527 2.430230 4.951530 1.430436 7.433790 6.315213 2.573004 3.100093 1.540875 4.263507 0.000000 4.698578 2.722278 6.009538 2.419240 5.054183 2.236656 1.296148 3.863715 2.527806 4.826045 1.514929 5.414849 0.000000 2.074046 3.030356 2.533798 2.161833 4.263584 6.184133 4.986548 1.119682 2.229117 2.196366 2.633713 3.532613 3.998530 0.000000 2.919363 1.998227 4.017043 3.358899 2.369983 4.870839 3.890987 2.233289 1.123173 2.656882 2.197213 2.652870 2.911672 3.132605 0.000000 3.407606 4.217513 2.094377 3.636854 2.506852 6.661992 5.342713 2.200334 2.869266 1.111871 3.247408 2.201923 4.673937 2.559028 2.886560 0.000000 4.253563 3.381957 4.500246 2.064418 3.801580 3.950896 2.588152 2.943021 2.207925 3.320929 1.116750 4.157835 2.194951 3.031700 2.467425 2.789639 0.000000 2.466284 3.480261 3.001428 5.095319 2.007482 7.380433 6.389268 2.615866 2.962717 2.209109 4.381285 1.113700 5.355716 3.691740 2.520663 3.071415 4.534388 0.000000 3.636887 5.042653 2.522517 5.898010 2.098047 8.509817 7.370857 3.450115 4.176133 2.206997 5.304493 1.100854 6.500477 4.293173 3.748683 2.789302 5.122656 1.802609 0.000000 0.988919 3.444888 2.368121 4.308562 4.383617 7.803403 6.761843 1.989510 3.237530 2.598718 4.435633 3.150269 5.581723 2.342879 3.777113 3.621142 4.929631 2.823269 3.599124 0.000000 2.102392 0.991867 4.609329 3.099655 4.823743 5.355925 4.648671 2.446107 2.002882 3.889277 2.950831 4.347502 3.356580 2.804827 2.801583 4.519468 3.945858 3.783455 5.302929 2.979077 0.000000 4.561207 2.247238 6.338826 2.977223 5.371466 2.531405 2.151016 4.052874 2.656324 5.192531 2.226434 5.631764 1.105275 4.289316 3.052711 5.259933 3.118831 5.350110 6.730847 5.499090 2.854937 0.000000 3.707863 5.575193 0.976255 5.239611 3.792751 8.821087 7.516204 3.209673 4.524229 2.008217 5.234431 2.729383 6.705636 3.388027 4.655482 2.315133 4.995493 3.507750 2.489504 3.287832 5.549699 7.120867 0.000000 4.683731 3.794480 5.402825 0.981244 5.936320 3.993126 2.905593 3.670466 3.264228 4.680425 2.007857 5.867493 2.506104 3.078881 4.146253 4.415371 2.460956 6.041830 6.812850 5.254634 3.862385 3.166433 6.071263 0.000000 4.695155 5.061900 3.830465 5.573966 0.977637 7.253669 6.144391 3.924342 3.941966 2.776319 4.605540 2.000826 5.596737 4.748822 3.160612 2.546659 4.069998 2.834681 2.299580 5.043867 5.672973 6.054123 3.772234 6.319001 0.000000 7.738488 5.647564 8.800148 4.947879 7.357588 1.015543 1.896060 6.823922 5.497292 7.567650 4.301437 8.071367 3.043785 6.866129 5.597367 7.146009 4.389553 8.117596 9.119835 8.615707 6.295061 3.507927 9.368231 4.485834 7.688012 0.000000 1.3064117 0.3799667 0.3544636 -18.73900 -14.05210 -9.95878 -9.95303 -9.94601 -9.94554 -9.94241 -9.92422 -1.01370 -0.96731 -0.95078 -0.94606 -0.93834 -0.91337 -0.79332 -0.70982 -0.66979 -0.62425 -0.58073 -0.53696 -0.52909 -0.49115 -0.48098 -0.47799 -0.45767 -0.44478 -0.43338 -0.41979 -0.40529 -0.38574 -0.37616 -0.36611 -0.35730 -0.35059 -0.33911 -0.31460 -0.29849 -0.28375 -0.27886 -0.26247 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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 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 -18.80851 -18.77415 -18.76550 -18.76063 -18.75902 -18.73900 -14.05210 -9.95878 -9.95303 -9.94601 -9.94554 -9.94241 -9.92422 -1.01370 -0.96731 -0.95078 -0.94606 -0.93834 -0.91337 -0.79332 -0.70982 -0.66979 -0.62425 -0.58073 -0.53696 -0.52909 -0.49115 -0.48098 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.85951 0.93884 0.91569 1.12191 1.16081 1.17917 0.35396 0.39062 0.41841 1.13225 0.85955 0.93784 0.90683 1.29718 1.00355 1.17223 0.50479 0.21365 0.42562 1.13227 0.85955 0.93756 0.90732 1.07259 1.14257 1.25256 0.29346 0.41177 0.45074 1.13229 0.85953 0.94007 0.90737 1.14905 1.18367 1.12942 0.39111 0.41520 0.36105 1.13229 0.85956 0.94284 0.89435 1.22334 0.99208 1.24810 0.45594 0.21422 0.46456 1.13248 0.85925 0.96260 0.93576 0.96866 1.22626 1.20053 0.23807 0.43874 0.43414 1.16009 0.82992 0.92457 0.76427 0.80370 0.99472 1.00949 0.00546 0.28168 0.26025 1.17440 0.81401 0.74098 0.59037 0.86887 0.81634 0.87757 0.05083 0.12758 0.11025 1.17438 0.81404 0.73917 0.57516 0.86369 0.86702 0.83795 0.01099 0.10287 0.11652 1.17447 0.81401 0.75132 0.53055 0.80081 0.87820 0.87079 0.04003 0.14605 0.13857 1.17442 0.81407 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AuxInfo=1/0/N:13,12,11,10,9,8,7,5,4,3,2,1,6/CRV:1.3,7.2/rA:26OOOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s4s9;s5s10;s7s11;s8;s9;s10;s11;s12;s12;s1;s2;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705548 0.000000 2.704062 4.764039 0.000000 4.133816 3.093924 4.315986 0.000000 3.961858 4.566019 3.778271 4.238105 0.000000 7.060618 4.722244 8.212989 4.472913 6.160343 0.000000 5.984079 3.977311 6.873523 3.300711 4.792567 1.466220 0.000000 1.479507 2.430851 2.356828 2.747872 3.262912 6.138238 4.932100 0.000000 2.377588 1.469973 3.807787 2.444858 3.156445 4.728810 3.606633 1.540114 0.000000 2.465017 3.861231 1.485809 3.283522 2.505954 6.844901 5.474294 1.538963 2.629269 0.000000 3.794221 2.441422 4.522244 1.488819 3.362428 3.697105 2.403968 2.575336 1.538532 3.197325 0.000000 3.051287 4.496952 2.473821 4.364360 1.472020 7.111951 5.738553 2.601509 3.171872 1.546139 3.806686 0.000000 4.865975 2.720518 5.986984 2.460109 4.493004 2.282426 1.310443 3.871324 2.526599 4.677261 1.510073 5.148021 0.000000 2.126691 2.654208 2.581016 2.406279 4.183618 6.301142 5.160787 1.106004 2.162196 2.151531 2.811378 3.524188 4.031242 0.000000 2.621166 2.118180 4.133408 3.365010 2.599176 4.875106 3.767715 2.175430 1.107808 2.883054 2.155615 2.841453 2.933889 3.079841 0.000000 3.416758 4.247763 2.143017 2.760384 2.674279 6.529887 5.111795 2.168736 2.954883 1.110441 2.956312 2.198554 4.459060 2.426264 3.351664 0.000000 4.238864 3.360684 4.543226 2.131245 2.610377 3.935537 2.486979 2.995842 2.159718 3.096873 1.107047 3.377308 2.144371 3.430728 2.336459 2.710742 0.000000 2.618552 4.304952 2.858127 4.912000 2.060828 7.349463 6.077498 2.711565 3.195602 2.182089 4.188486 1.101604 5.392525 3.754383 2.663610 3.089416 3.927700 0.000000 3.874980 5.574581 2.595675 5.193389 2.136191 8.085240 6.679163 3.513781 4.255624 2.186782 4.790206 1.111932 6.166402 4.310006 3.949647 2.662541 4.264375 1.799122 0.000000 0.992197 3.606248 2.226259 4.655610 4.425550 7.953889 6.830854 2.004765 3.245827 2.566246 4.542760 3.253181 5.718718 2.387376 3.526913 3.553097 4.928103 2.880927 3.837591 0.000000 2.144087 0.994056 4.572524 3.821670 4.842820 5.677082 4.942274 2.431948 1.987859 3.914455 3.275817 4.516841 3.704212 2.707996 2.447124 4.517810 4.104462 4.136563 5.547361 3.008785 0.000000 4.917798 2.377749 6.401761 2.951963 5.304612 2.487714 2.132932 4.136072 2.800431 5.219058 2.254727 5.792210 1.098008 4.176959 3.307792 5.134909 3.118507 5.889382 6.856148 5.793932 3.340907 0.000000 3.646374 5.677504 0.989108 4.912018 3.980420 8.829903 7.437405 3.248449 4.613054 2.051456 5.163511 2.700575 6.663655 3.462311 4.856866 2.414946 5.015219 3.255117 2.411287 3.137713 5.532578 7.177528 0.000000 5.119647 3.838948 5.187726 0.990934 4.848459 4.126575 3.060696 3.733756 3.294622 4.151343 2.029872 5.155657 2.523000 3.363359 4.131783 3.471583 2.488798 5.772815 5.935026 5.643736 4.654079 3.071275 5.697853 0.000000 4.677134 5.172373 4.022485 4.223767 0.990390 6.249575 4.831629 3.760979 3.715160 2.787175 3.550321 2.028572 4.698854 4.518436 3.349452 2.571305 2.619640 2.886935 2.357016 5.063830 5.549407 5.624801 4.051287 4.690282 0.000000 7.816550 5.604520 8.809579 5.119577 6.457757 0.992301 1.940898 6.845758 5.456699 7.396555 4.339808 7.546870 3.066134 7.057929 5.501750 7.010067 4.357400 7.842786 8.459346 8.701245 6.555889 3.441658 9.354409 4.687390 6.448955 0.000000 1.2531739 0.4048954 0.3659409 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= 153 153 153 153 153 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 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= 5460 NPrTT= 27807 LenC2= 5062 LenP2D= 17151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.40D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.270277974912 -741.264591226674 0.005686748238 -741.508116071285 -0.243524844610 -741.515127421240 -0.007011349955 -741.529892951717 -0.014765530477 -741.533029428065 -0.003136476348 -741.533138781276 -0.000109353211 -741.533148307937 -0.000009526662 -741.533035772446 0.000112535492 -741.533035775125 -0.000000002680 -741.533036052269 -0.000000277144 -741.533036089101 -0.000000036831 -741.533036098924 -0.000000009823 -741.533036099706 -0.000000000783 -741.533036099911 -0.000000000205 -741.533036099893 0.000000000019 -741.533036099901 -0.000000000008 -741.533036100 17 7.389333069257e+02 -3.519366798672e+03 1.151018918699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.79599843e-01 -9.14731292e-01 -1.55281255e+00 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 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015098161 0.018042590 0.013226891 0.016195293 0.022214336 0.016903453 -0.013006303 0.021595136 -0.011136573 -0.002727370 0.025308461 -0.014761860 0.014901181 -0.021645947 0.014641943 0.047674394 -0.014080639 0.007034725 -0.026612740 -0.008981972 -0.023189985 0.004328398 -0.010682422 -0.008872667 0.001545188 -0.022452852 -0.003169364 0.004265592 0.004711760 0.002196981 -0.003006047 -0.018597913 0.004834528 0.007231543 0.009234673 0.008472975 -0.017584027 0.005963916 0.007469699 0.000033346 -0.011078232 0.004773009 -0.000088146 0.006070689 -0.012872517 0.003173365 -0.002104139 0.003838969 0.003269894 -0.001160682 0.007699573 -0.004656894 0.001791348 -0.009133883 -0.006424550 0.002786726 -0.003126387 -0.001296842 0.000245705 -0.002378461 -0.003882698 -0.003393146 0.001279859 0.003736598 -0.003270795 -0.002476155 -0.008527358 -0.004951149 -0.003982411 0.006318983 -0.001210595 -0.003105451 -0.001806850 -0.007834520 -0.005935326 -0.007955789 0.013479661 0.011768435 0.047674394 0.012003666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.558227247454 -741.558248664721 -0.000021417266 -741.558248202215 0.000000462506 -741.558249301583 -0.000001099368 -741.558249319955 -0.000000018372 -741.558249331591 -0.000000011636 -741.558249332175 -0.000000000583 -741.558249332243 -0.000000000068 -741.558249332254 -0.000000000011 -741.558249332 9 7.383436554440e+02 -3.515291570528e+03 1.149213145300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.800492 -18.784204 -18.778603 -18.767401 -18.764582 -18.745503 -14.058588 -9.967424 -9.962602 -9.957776 -9.952402 -9.951086 -9.934070 -0.981177 -0.958374 -0.942243 -0.937892 -0.928500 -0.907238 -0.799907 -0.718578 -0.679873 -0.631707 -0.583914 -0.532257 -0.513510 -0.494347 -0.484924 -0.472187 -0.460609 -0.436022 -0.432806 -0.421838 -0.388789 -0.379115 -0.377138 -0.372934 -0.354752 -0.349322 -0.341825 -0.324181 -0.300365 -0.295299 -0.287679 -0.276173 -0.255276 -0.237833 -0.233658 -0.230502 -0.223641 -0.221301 -0.208587 -0.059255 0.001822 0.017793 0.019460 0.053697 0.062275 0.070410 0.088252 0.097777 0.105149 0.115099 0.121805 0.127264 0.138125 0.143257 0.153637 0.163598 0.182027 0.182873 0.186440 0.208660 0.213595 0.231818 0.244253 0.277685 0.282353 0.306205 0.327184 0.343148 0.350988 0.356675 0.365983 0.384216 0.386153 0.399014 0.419833 0.433155 0.435394 0.463143 0.467288 0.482264 0.501003 0.518422 0.539416 0.552644 0.569002 0.601746 0.612262 0.638167 0.646940 0.651531 0.660677 0.680824 0.682793 0.725545 0.752585 0.782403 0.802475 0.821919 0.823002 0.835934 0.850197 0.857531 0.870284 0.892215 0.905701 0.922567 0.935499 0.957697 0.966893 0.997174 1.005501 1.022202 1.052807 1.086748 1.108442 1.124189 1.161927 1.166011 1.188506 1.238934 1.306255 1.346851 1.392054 1.434490 1.584142 1.605712 1.674405 1.720307 1.753027 1.790125 22.402973 22.489290 22.569089 22.592515 22.630785 22.642270 31.446559 41.432849 41.454043 41.483209 41.505621 41.530795 41.546245 29.118433 29.118686 29.119007 29.118526 29.118386 29.118208 22.048533 15.959108 15.958650 15.959081 15.957981 15.958371 15.952770 2.486484 2.385247 2.554472 2.478825 2.579609 2.664633 2.236498 1.777974 1.808897 1.714930 1.708798 1.791435 1.635722 1.347525 1.419423 1.576257 1.584827 1.701232 1.702912 1.670326 1.899036 1.679585 1.535867 1.568084 1.637825 1.542046 1.776621 2.091826 2.108201 2.149077 2.205308 2.138234 2.226215 2.183960 2.225243 2.142608 2.226912 2.238232 2.265183 1.996750 1.833014 1.392465 2.551698 1.501716 1.819412 1.891905 1.774928 1.835428 1.605782 1.921797 1.911193 1.976783 1.445955 1.643870 1.685048 1.476566 1.705328 1.504516 1.846580 1.834164 1.779021 2.142380 1.423232 1.848005 1.777547 1.734625 1.584476 1.947887 1.883135 1.838372 2.022793 2.175896 1.930200 2.083673 1.786470 2.462634 1.913567 2.093030 2.293700 1.986839 1.980783 2.125295 2.166234 2.719520 2.037370 2.406672 2.352863 2.517596 2.470701 2.510581 2.409867 2.455603 2.495140 2.651109 2.647844 2.813128 2.712648 3.068778 2.895407 2.758283 3.019530 3.094036 2.832379 3.106999 2.807043 3.049525 2.855654 2.735555 2.882418 2.985055 2.639432 2.731424 2.858735 2.624466 2.869187 2.749076 2.922654 2.971485 2.759477 2.950622 2.965924 3.293859 3.792637 3.302716 4.561553 4.768221 4.791141 4.959371 4.951689 4.775925 57.419514 57.413090 57.402652 57.394424 57.387705 57.371374 80.065569 105.853565 105.852741 105.849596 105.847717 105.847496 105.846909 7.383436554440D+02 PT2175.200S Thu Oct 5 02:21:36 2017 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 O N C C C C C C H H H H H H H H H H H H H 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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 O 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 H 1S 2S 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 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 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 O 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 H 1S|2S|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 1.13232 0.85951 0.93813 0.92978 1.08233 1.23368 1.12802 0.31992 0.45543 0.41374 1.13233 0.85949 0.94096 0.92902 1.13908 1.03830 1.26563 0.42276 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0.15080 0.47444 0.15593 0.49943 0.19566 0.48634 0.16567 0.48606 0.16135 0.49003 0.17037 0.48571 0.14723 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 O N C C C C C C H H H H H H H H H H H H H -0.492857 -0.484859 -0.482120 -0.469982 -0.430927 -0.415167 -0.055607 -0.132318 -0.064498 -0.145181 -0.166318 -0.368014 -0.220676 0.283843 0.266438 0.245863 0.234512 0.257112 0.184590 0.374380 0.369635 0.304911 0.347983 0.352595 0.339598 0.367064 0.00000 -1.15149440e+00 -1.23740919e+00 -1.18644005e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9268 -3.1452 -3.0156 5.2490 -64.0121 -74.8654 -77.6726 -2.9901 1.2267 6.1725 8.1712 -2.6820 -5.4892 -2.9901 1.2267 6.1725 -36.4505 -9.4230 -27.5444 4.6556 -51.6471 -30.9125 -1.8295 -2.0514 -10.2632 -13.4658 -2201.9023 -661.1696 -361.4222 -45.2338 25.2549 86.7234 27.8862 -32.7772 -2.9385 -430.3792 -471.1234 -197.1975 6.3124 14.6784 52.0857 0 -741.5582493 6.269E-9 3.542E-5 6.0751199,-1.9940177,-4.0811022,-2.2230921,0.9120185,4.5890817 C01 [X(C6H13N1O6)] -1.1514944 -1.2374092 -1.1864401 @ -0.000022079 0.000002986 -0.000006105 0.000039923 -0.000011294 -0.000020870 0.000026257 0.000010250 0.000010775 0.000032331 -0.000074754 0.000132673 -0.000016904 0.000001885 -0.000020762 0.000011936 -0.000004883 0.000020306 0.000010142 -0.000016755 -0.000029237 -0.000023526 0.000020712 -0.000025342 0.000016322 -0.000020618 0.000115427 -0.000023786 0.000015803 -0.000013071 -0.000062423 0.000080719 -0.000167596 0.000039620 -0.000031161 0.000024764 0.000007601 0.000034916 -0.000019468 -0.000001213 -0.000000609 0.000014422 -0.000007018 0.000007157 -0.000019916 -0.000000076 -0.000012121 -0.000011251 0.000007814 -0.000019047 0.000005426 -0.000015557 -0.000002053 -0.000015898 -0.000007435 -0.000000034 -0.000019277 0.000004995 0.000000906 0.000014564 -0.000034458 0.000000672 0.000035293 0.000008646 -0.000005614 0.000018779 -0.000001531 -0.000003560 -0.000009943 0.000001220 0.000028006 -0.000002842 0.000015322 -0.000012478 -0.000022139 -0.000006123 0.000010967 0.000011286 182.06729999999993 AuxInfo=1/0/N:13,12,11,10,9,8,7,5,4,3,2,1,6/CRV:1.3,7.2/rA:26OOOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s4s9;s5s10;s7s11;s8;s9;s10;s11;s12;s12;s1;s2;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000095133 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H13NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.06729999999993 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,7,5,4,3,2,1,6/CRV:1.3,7.2/rA:26OOOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s4s9;s5s10;s7s11;s8;s9;s10;s11;s12;s12;s1;s2;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25924.inp" -scrdir="/scratch/" chk=000095133-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 000095133 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 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 1 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| 0.000282 0.000067 0.039462 0.013009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.280534e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 886.1764745557 156 364 156 52 52 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 0 182.06729999999993 AuxInfo=1/0/N:13,12,11,10,9,8,7,5,4,3,2,1,6/CRV:1.3,7.2/rA:26OOOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s4s9;s5s10;s7s11;s8;s9;s10;s11;s12;s12;s1;s2;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705549 0.000000 2.704062 4.764040 0.000000 4.133816 3.093924 4.315987 0.000000 3.961858 4.566020 3.778272 4.238106 0.000000 7.060618 4.722244 8.212989 4.472912 6.160343 0.000000 5.984079 3.977311 6.873523 3.300711 4.792567 1.466220 0.000000 1.479507 2.430852 2.356827 2.747872 3.262913 6.138238 4.932101 0.000000 2.377588 1.469974 3.807787 2.444857 3.156445 4.728809 3.606633 1.540114 0.000000 2.465018 3.861232 1.485809 3.283523 2.505954 6.844901 5.474295 1.538963 2.629270 0.000000 3.794222 2.441422 4.522245 1.488819 3.362428 3.697104 2.403968 2.575337 1.538532 3.197325 0.000000 3.051287 4.496953 2.473821 4.364360 1.472020 7.111951 5.738553 2.601509 3.171872 1.546139 3.806687 0.000000 4.865976 2.720518 5.986984 2.460109 4.493004 2.282426 1.310443 3.871324 2.526599 4.677262 1.510073 5.148021 0.000000 2.126691 2.654208 2.581017 2.406280 4.183619 6.301141 5.160787 1.106004 2.162196 2.151532 2.811378 3.524188 4.031242 0.000000 2.621166 2.118180 4.133408 3.365011 2.599177 4.875106 3.767715 2.175431 1.107808 2.883054 2.155615 2.841453 2.933889 3.079841 0.000000 3.416758 4.247763 2.143017 2.760384 2.674280 6.529886 5.111795 2.168735 2.954882 1.110441 2.956312 2.198554 4.459059 2.426264 3.351664 0.000000 4.238864 3.360684 4.543226 2.131245 2.610377 3.935538 2.486980 2.995842 2.159717 3.096873 1.107047 3.377308 2.144372 3.430728 2.336459 2.710741 0.000000 2.618553 4.304953 2.858127 4.912000 2.060828 7.349463 6.077499 2.711565 3.195602 2.182089 4.188487 1.101604 5.392525 3.754384 2.663611 3.089417 3.927700 0.000000 3.874980 5.574582 2.595676 5.193389 2.136191 8.085240 6.679163 3.513782 4.255625 2.186782 4.790207 1.111932 6.166403 4.310007 3.949648 2.662541 4.264375 1.799123 0.000000 0.992197 3.606248 2.226258 4.655609 4.425550 7.953888 6.830854 2.004765 3.245827 2.566246 4.542760 3.253181 5.718718 2.387375 3.526913 3.553096 4.928102 2.880927 3.837591 0.000000 2.144087 0.994056 4.572523 3.821670 4.842820 5.677082 4.942274 2.431948 1.987860 3.914456 3.275817 4.516841 3.704212 2.707995 2.447124 4.517809 4.104461 4.136564 5.547361 3.008785 0.000000 4.917798 2.377749 6.401760 2.951962 5.304612 2.487713 2.132932 4.136072 2.800431 5.219058 2.254726 5.792211 1.098008 4.176958 3.307792 5.134908 3.118507 5.889383 6.856148 5.793931 3.340907 0.000000 3.646374 5.677505 0.989108 4.912019 3.980420 8.829903 7.437406 3.248449 4.613054 2.051456 5.163512 2.700575 6.663655 3.462312 4.856866 2.414946 5.015219 3.255117 2.411287 3.137713 5.532578 7.177528 0.000000 5.119647 3.838949 5.187726 0.990934 4.848460 4.126574 3.060696 3.733757 3.294622 4.151344 2.029872 5.155658 2.523001 3.363360 4.131784 3.471583 2.488799 5.772816 5.935027 5.643736 4.654079 3.071275 5.697854 0.000000 4.677134 5.172373 4.022485 4.223767 0.990391 6.249575 4.831630 3.760979 3.715160 2.787175 3.550321 2.028572 4.698854 4.518437 3.349452 2.571306 2.619640 2.886936 2.357016 5.063830 5.549407 5.624801 4.051287 4.690282 0.000000 7.816551 5.604521 8.809580 5.119577 6.457757 0.992302 1.940898 6.845759 5.456700 7.396555 4.339809 7.546871 3.066135 7.057930 5.501750 7.010068 4.357401 7.842787 8.459347 8.701245 6.555890 3.441658 9.354410 4.687391 6.448956 0.000000 C6H13NO6 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 0 182.06729999999993 AuxInfo=1/0/N:13,12,11,10,9,8,7,5,4,3,2,1,6/CRV:1.3,7.2/rA:26OOOOOON2CCCCCC3HHHHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s3s8;s4s9;s5s10;s7s11;s8;s9;s10;s11;s12;s12;s1;s2;s13;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2531738 0.4048954 0.3659408 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= 5460 NPrTT= 27807 LenC2= 5062 LenP2D= 17151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.40D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.309320543785 -741.288254653660 0.021065890126 -741.529889085268 -0.241634431609 -741.540376653125 -0.010487567856 -741.555085002829 -0.014708349704 -741.558078954144 -0.002993951315 -741.558250201100 -0.000171246955 -741.558263791853 -0.000013590753 -741.558265431161 -0.000001639307 -741.558260004073 0.000005427088 -741.558260178947 -0.000000174874 -741.558260208095 -0.000000029148 -741.558260261749 -0.000000053654 -741.558260264688 -0.000000002940 -741.558260265098 -0.000000000410 -741.558260265129 -0.000000000031 -741.558260265127 0.000000000003 -741.558260265 17 7.383436220559e+02 -3.515291304850e+03 1.149212947973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930975. 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= 12246 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= 6.68D-15 1.23D-09 XBig12= 1.63D+02 7.52D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.68D-15 1.23D-09 XBig12= 4.91D+01 1.79D+00. 78 vectors produced by pass 2 Test12= 6.68D-15 1.23D-09 XBig12= 1.44D-01 7.59D-02. 78 vectors produced by pass 3 Test12= 6.68D-15 1.23D-09 XBig12= 1.29D-04 1.70D-03. 52 vectors produced by pass 4 Test12= 6.68D-15 1.23D-09 XBig12= 1.31D-08 1.17D-05. 3 vectors produced by pass 5 Test12= 6.68D-15 1.23D-09 XBig12= 7.63D-13 8.63D-08. 1 vectors produced by pass 6 Test12= 6.68D-15 1.23D-09 XBig12= 2.29D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.521 9.888 88.043 -6.490 3.714 73.710 204.048 29.090 150.381 -17.083 5.241 123.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1045.200S Thu Oct 5 02:27:25 2017 -18.80049 -18.78420 -18.77861 -18.76742 -18.76459 -18.74549 -14.05859 -9.96743 -9.96260 -9.95777 -9.95241 -9.95109 -9.93407 -0.98118 -0.95837 -0.94224 -0.93790 -0.92850 -0.90724 -0.79991 -0.71858 -0.67987 -0.63171 -0.58391 -0.53226 -0.51351 -0.49435 -0.48492 -0.47219 -0.46061 -0.43603 -0.43281 -0.42184 -0.38879 -0.37912 -0.37714 -0.37293 -0.35476 -0.34932 -0.34183 -0.32418 -0.30037 -0.29530 -0.28768 -0.27617 -0.25528 -0.23784 -0.23366 -0.23051 -0.22364 -0.22131 -0.20858 -0.05925 0.00183 0.01779 0.01946 0.05369 0.06228 0.07041 0.08826 0.09778 0.10514 0.11510 0.12181 0.12726 0.13813 0.14325 0.15364 0.16360 0.18202 0.18286 0.18644 0.20866 0.21359 0.23181 0.24424 0.27768 0.28235 0.30619 0.32718 0.34315 0.35098 0.35668 0.36599 0.38422 0.38614 0.39900 0.41984 0.43316 0.43537 0.46314 0.46728 0.48227 0.50099 0.51842 0.53943 0.55265 0.56903 0.60174 0.61226 0.63817 0.64694 0.65153 0.66067 0.68082 0.68280 0.72554 0.75257 0.78239 0.80249 0.82193 0.82301 0.83593 0.85019 0.85754 0.87028 0.89221 0.90569 0.92257 0.93551 0.95770 0.96689 0.99718 1.00550 1.02221 1.05282 1.08675 1.10844 1.12418 1.16192 1.16602 1.18851 1.23894 1.30625 1.34685 1.39206 1.43445 1.58414 1.60571 1.67441 1.72030 1.75302 1.79012 22.40297 22.48929 22.56909 22.59251 22.63078 22.64227 31.44656 41.43285 41.45404 41.48321 41.50561 41.53079 41.54625 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 O N C C C C C C H H H H H H H H H H H H H -0.492837 -0.484868 -0.482077 -0.469924 -0.430946 -0.415154 -0.055606 -0.132397 -0.064353 -0.145221 -0.166475 -0.367941 -0.220646 0.283829 0.266405 0.245835 0.234560 0.257120 0.184562 0.374369 0.369638 0.304891 0.347976 0.352601 0.339600 0.367061 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O N C C C C C C -0.118468 -0.115231 -0.134101 -0.117323 -0.091346 -0.048093 -0.055606 0.151432 0.202052 0.100614 0.068085 0.073740 0.084245 0.00000 -9.60671004e-01 1.52981899e+00 1.00071851e+00 1.31521281e+02 9.88835934e+00 8.80434772e+01 -6.48995381e+00 3.71409857e+00 7.37102080e+01 -14.6615 -7.0735 -0.0006 0.0005 0.0007 5.6522 38.4837 50.9249 74.8863 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 38.3406 50.8305 74.8597 83.1049 115.0554 129.0457 166.1847 195.1894 206.7894 213.8214 251.3637 255.8375 273.7273 291.4629 312.7856 317.2406 333.7305 387.6023 429.2398 435.9656 449.3242 465.1299 492.6172 534.5471 571.6649 635.0759 695.9628 834.4732 870.8547 892.3503 926.5146 930.4912 949.0006 960.1484 979.4988 1022.3500 1043.6071 1056.7077 1082.7125 1113.1563 1144.1019 1179.3559 1188.8721 1201.0982 1230.1671 1245.7843 1284.0944 1292.1848 1306.7377 1321.8256 1339.4236 1343.2770 1359.1796 1365.4385 1378.7481 1386.2428 1408.4654 1462.2876 1591.2917 2953.8503 2980.1802 2993.7963 3015.2616 3037.2356 3096.3179 3128.4435 3518.6435 3553.2823 3559.6627 3562.0002 3562.8597 3582.0066 6.5132 5.7783 4.9749 4.4265 5.4722 4.2087 4.3053 3.1946 2.2491 1.5815 4.4396 2.6515 1.2905 4.9154 1.4114 5.5238 3.0287 6.9196 1.7984 1.8318 2.2733 1.4370 1.2481 3.3718 3.5150 3.2636 4.4025 5.1576 4.2173 5.5895 1.9508 1.7473 4.5271 4.2687 5.0010 2.6719 2.6118 2.1165 1.8476 2.6414 1.3046 1.3422 1.2227 1.1440 1.1836 1.1447 1.2340 1.1420 1.1931 1.2598 1.2234 1.2213 1.5646 1.4597 1.3103 1.5507 1.9986 1.0763 6.3264 1.0696 1.0843 1.0832 1.0846 1.0855 1.0951 1.0921 1.0649 1.0652 1.0675 1.0665 1.0665 1.0667 0.0056 0.0088 0.0164 0.0180 0.0427 0.0413 0.0701 0.0717 0.0567 0.0426 0.1653 0.1023 0.0570 0.2460 0.0814 0.3275 0.1987 0.6125 0.1952 0.2051 0.2704 0.1832 0.1785 0.5676 0.6768 0.7755 1.2564 2.1160 1.8844 2.6224 0.9867 0.8914 2.4022 2.3186 2.8269 1.6454 1.6760 1.3924 1.2761 1.9284 1.0062 1.0999 1.0182 0.9723 1.0553 1.0467 1.1988 1.1235 1.2004 1.2969 1.2932 1.2984 1.7030 1.6034 1.4676 1.7558 2.3359 1.3559 9.4386 5.4986 5.6738 5.7203 5.8097 5.8996 6.1859 6.2978 7.7679 7.9236 7.9692 7.9723 7.9764 8.0636 0.9102 1.2290 2.7067 3.6271 4.8580 0.1563 4.7864 64.2889 26.5702 47.3739 13.2671 54.5321 147.3000 41.4922 61.0726 0.7852 94.9684 2.4006 114.8120 42.4072 61.9217 117.7560 156.4224 80.8216 39.7277 13.9650 59.9009 57.8434 11.0380 150.1935 22.3797 8.9665 93.7505 44.9755 46.4800 89.8470 60.0345 68.5331 7.0584 17.2559 11.3047 20.5428 16.5298 66.0987 55.1394 41.7722 23.9539 12.8807 22.7118 4.7422 5.7547 8.8359 30.4355 58.4864 4.2959 9.9629 20.4813 9.1539 5.0903 89.4069 28.3984 6.4284 33.0268 24.1464 8.8872 3.6352 30.8030 27.7250 49.0670 5.9574 6.5439 5.2864 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 -0.03 0.00 0.04 0.08 -0.07 0.01 -0.14 0.04 -0.06 0.34 -0.08 -0.15 0.05 0.08 0.10 -0.27 0.15 0.11 -0.10 -0.01 0.03 0.00 -0.02 0.00 0.07 -0.07 -0.03 -0.05 0.03 0.02 0.13 -0.13 -0.11 -0.03 0.06 0.01 -0.02 -0.02 0.10 0.00 -0.03 -0.07 0.04 -0.08 -0.04 -0.05 0.03 0.09 0.13 -0.28 -0.08 -0.01 0.05 -0.14 -0.09 0.09 0.05 -0.06 0.03 0.04 0.05 -0.05 -0.06 -0.06 0.08 -0.02 -0.19 0.09 -0.07 0.39 -0.09 -0.17 0.01 0.12 0.19 -0.32 0.13 -0.04 0.04 0.03 -0.03 0.05 -0.14 0.11 0.06 0.23 0.05 -0.13 -0.06 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