Gaussian 09 GINC-KIMIK2030 CBGUSER 000160476 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.15689999999984 0 1 AuxInfo=1/0/N:20,19,18,17,14,10,9,8,16,7,15,12,11,13,21,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:29OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s2s7s9;s3s8s10;s1s7;s8;s13;s4s14s15;s9;s10;s17;s18s19;s5s6s15;s14;s17;s18;s19;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18058.inp" -scrdir="/scratch/" chk=000160476.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000160476 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 13 14 14 15 15 17 17 18 18 19 19 20 13 27 11 12 16 28 21 29 21 8 11 13 12 14 10 11 17 12 18 15 16 22 16 21 19 23 20 24 20 25 26 1.3656 0.9699 1.2246 1.2248 1.3634 0.9725 1.3594 0.981 1.2324 1.3965 1.477 1.4 1.4772 1.3999 1.3963 1.4773 1.4001 1.4772 1.4001 1.3951 1.3952 1.0874 1.3935 1.4594 1.3952 1.0867 1.3952 1.0867 1.3934 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 13 16 21 8 8 11 7 7 12 10 10 11 9 9 12 2 2 7 3 3 8 1 1 7 8 8 16 13 13 16 4 4 14 9 9 19 10 10 20 17 17 20 18 18 19 5 5 6 1 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 28 29 11 13 13 12 14 14 11 17 17 12 18 18 7 9 9 8 10 10 7 15 15 16 22 22 16 21 21 14 15 15 19 23 23 20 24 24 20 25 25 19 26 26 6 15 15 111.7269 109.1789 111.864 120.4863 119.9046 119.6091 120.4669 119.925 119.6081 120.4778 119.9203 119.602 120.4761 119.9174 119.6065 121.8736 119.0853 119.0411 120.4748 120.4733 119.0518 121.9089 118.1018 119.9892 119.981 120.5087 119.5103 120.1006 120.2553 119.6441 118.9415 120.959 120.0995 119.9768 121.4507 118.5726 119.9787 121.3334 118.6879 120.1038 119.948 119.9482 120.1031 119.9395 119.9574 122.4827 112.2796 125.2377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 27 27 28 28 29 29 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 1 1 7 7 8 8 22 22 13 13 21 21 13 13 16 16 9 9 23 23 10 10 24 24 17 17 25 25 1 1 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 13 13 16 16 21 21 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 7 15 14 15 6 15 12 14 12 14 2 9 2 9 1 15 1 15 3 10 3 10 16 22 16 22 12 18 12 18 2 7 2 7 19 23 19 23 3 8 3 8 20 24 20 24 16 21 16 21 4 15 4 15 4 14 4 14 5 6 5 6 20 25 20 25 19 26 19 26 18 26 18 26 -179.7491 0.2282 -0.0023 -179.9878 -0.0593 179.9999 -0.021 179.981 179.9839 -0.0141 179.9639 -0.0369 -0.041 179.9582 179.9799 0.0031 -0.0153 -179.9921 -179.9682 0.0561 0.0298 -179.9458 0.0153 -179.9966 -179.9828 0.0053 -0.0257 179.9762 179.9981 -0.0001 -179.94 0.0607 0.0363 -179.9629 -0.0155 -179.9968 -179.992 0.0267 179.992 -0.0323 -0.0099 179.9658 0.0113 -179.9976 -179.9868 0.0043 -179.9708 0.0706 0.0069 -179.9517 -179.9909 -0.0053 0.0208 -179.9935 179.9795 -0.0058 -0.0616 179.9531 -90.0953 89.9659 89.9458 -89.993 0.0199 -179.9878 -179.9983 -0.006 -0.0071 179.9936 -179.9984 0.0023 -0.0086 179.9908 179.9991 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 174 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 29 29 29 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= 10153 NPrTT= 53766 LenC2= 8811 LenP2D= 29217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.34D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00498 0.01226 0.01516 0.01648 0.01778 0.01805 0.01834 0.01853 0.01885 0.02048 0.02112 0.02119 0.02120 0.02121 0.02148 0.02156 0.02160 0.02166 0.02167 0.02252 0.02266 0.03383 0.04602 0.04786 0.09348 0.14480 0.15907 0.16000 0.16001 0.16064 0.16166 0.17831 0.20351 0.21591 0.22004 0.22603 0.23524 0.24461 0.24667 0.24885 0.24915 0.25020 0.25207 0.25354 0.25915 0.28283 0.29947 0.31089 0.33221 0.33575 0.34728 0.35122 0.35200 0.35207 0.35242 0.35254 0.36626 0.38281 0.40224 0.40683 0.41912 0.43312 0.44210 0.45479 0.45605 0.46064 0.46388 0.47263 0.48111 0.48951 0.49984 0.51638 0.52936 0.53559 0.57188 0.64594 0.82204 0.84349 0.93576 0.95225 RFO step: Lambda=-1.81890455D-07. 1 2 0.00032540 0.00000010 0.00000014 0.00000009 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 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.56425 1.96039 2.39970 2.40444 2.62251 1.87450 2.59977 1.88528 2.42905 2.69651 2.81770 2.72067 2.84995 2.65692 2.68877 2.85241 2.67600 2.79976 2.68146 2.75459 2.65910 2.07260 2.70149 2.77487 2.66349 2.06803 2.65907 2.06834 2.68165 2.06987 2.06926 1.89869 1.92383 1.88478 2.09790 2.05202 2.13326 2.13180 2.12577 2.02562 2.13749 2.08101 2.06469 2.09864 2.09867 2.08588 2.16190 2.07526 2.04603 2.09830 2.13038 2.05451 2.07310 2.09779 2.11230 2.10877 2.05171 2.12271 2.06576 2.04298 2.17445 2.10058 2.08085 2.10176 2.10087 2.05832 2.12399 2.09557 2.06416 2.12346 2.09904 2.09216 2.09198 2.09121 2.09733 2.09464 2.07696 2.06299 2.14324 -3.14093 0.00063 -0.00142 3.14138 -0.00019 -3.14123 0.00090 -3.14114 -3.14075 0.00040 -3.14150 -0.00107 0.00014 3.14057 3.14053 -0.00102 -0.00112 3.14052 -3.14096 -0.00016 0.00105 -3.14133 -0.00015 3.14159 3.14102 -0.00042 0.00016 -3.14152 3.14151 -0.00017 3.14105 0.00056 -0.00030 -3.14079 0.00020 -3.14114 3.14156 0.00022 3.14041 -0.00038 -0.00109 3.14130 0.00006 -3.14145 3.14157 0.00006 -3.14017 0.00151 0.00139 -3.14012 -3.13986 0.00052 0.00158 -3.14123 3.13927 -0.00112 -0.00241 3.14038 3.13841 -0.00260 -0.00309 3.13908 -0.00012 3.14156 3.14120 -0.00030 0.00002 -3.14142 3.14152 0.00008 0.00002 3.14145 3.14152 -0.00023 0.00009 0.00005 -0.00001 -0.00006 0.00001 0.00000 -0.00011 -0.00003 -0.00004 -0.00001 0.00005 0.00005 0.00002 0.00003 0.00004 0.00003 0.00000 0.00006 0.00000 -0.00008 0.00004 0.00002 0.00004 0.00007 0.00004 0.00000 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00007 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00007 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00009 0.00000 -0.00001 0.00002 0.00001 -0.00005 -0.00002 -0.00008 0.00000 0.00005 0.00003 0.00003 0.00001 0.00002 0.00005 0.00000 0.00003 0.00000 -0.00013 0.00004 0.00001 0.00000 0.00009 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00012 -0.00003 0.00004 0.00000 -0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00001 0.00005 0.00002 -0.00003 0.00000 0.00003 0.00006 -0.00009 0.00004 0.00001 -0.00005 0.00000 0.00002 -0.00003 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00014 -0.00013 0.00000 0.00009 0.00005 0.00027 0.00032 -0.00008 -0.00012 -0.00066 -0.00048 -0.00044 -0.00026 0.00042 0.00114 0.00019 0.00091 0.00006 0.00010 0.00029 0.00033 -0.00082 0.00000 -0.00099 -0.00017 0.00018 0.00015 0.00035 0.00032 0.00041 0.00032 0.00016 0.00008 -0.00036 -0.00104 -0.00011 -0.00079 0.00000 0.00009 -0.00024 -0.00015 0.00096 0.00012 0.00105 0.00021 -0.00011 -0.00005 -0.00019 -0.00013 0.00018 0.00013 0.00014 0.00009 0.00013 0.00008 0.00015 0.00010 -0.00028 -0.00023 -0.00023 -0.00018 -0.00033 -0.00037 -0.00039 -0.00042 -0.00005 -0.00003 -0.00014 -0.00012 0.00006 0.00006 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00010 0.00021 -0.00002 -0.00004 0.00000 0.00001 -0.00016 -0.00001 0.00001 -0.00003 0.00004 0.00004 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00006 -0.00001 -0.00016 0.00000 0.00001 0.00008 0.00012 0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00024 0.00004 0.00001 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00002 -0.00003 -0.00004 0.00006 -0.00003 -0.00002 0.00001 0.00002 0.00006 -0.00001 -0.00006 -0.00004 0.00008 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00006 -0.00006 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-0.00003 2.56441 1.96051 2.39968 2.40439 2.62252 1.87452 2.59957 1.88525 2.42899 2.69648 2.81778 2.72075 2.85000 2.65697 2.68882 2.85244 2.67599 2.79985 2.68145 2.75430 2.65913 2.07263 2.70158 2.77508 2.66355 2.06802 2.65913 2.06834 2.68165 2.06988 2.06927 1.89857 1.92380 1.88506 2.09795 2.05199 2.13325 2.13182 2.12577 2.02559 2.13748 2.08102 2.06468 2.09868 2.09866 2.08585 2.16186 2.07534 2.04599 2.09834 2.13040 2.05445 2.07301 2.09786 2.11232 2.10877 2.05169 2.12273 2.06585 2.04303 2.17430 2.10059 2.08093 2.10167 2.10087 2.05840 2.12392 2.09557 2.06425 2.12336 2.09903 2.09215 2.09201 2.09122 2.09730 2.09467 2.07711 2.06291 2.14317 -3.14063 0.00093 -0.00075 -3.14147 -0.00042 -3.14120 0.00075 -3.14107 -3.14084 0.00052 3.14053 -0.00102 -0.00106 3.14058 3.14041 -0.00115 -0.00119 3.14044 -3.14159 0.00018 0.00022 -3.14119 -0.00012 3.14144 3.14126 -0.00037 0.00056 -3.14130 -3.14142 -0.00009 -3.14118 0.00037 0.00080 -3.14084 0.00013 -3.14113 3.14135 0.00009 3.14094 -0.00083 -0.00039 3.14102 0.00002 -3.14141 3.14136 -0.00008 -3.14019 0.00131 0.00137 -3.14032 -3.14036 0.00034 0.00126 -3.14122 3.13977 -0.00095 -0.00172 3.14075 3.13822 -0.00252 -0.00347 3.13897 -0.00010 -3.14158 3.14115 -0.00033 0.00001 -3.14141 3.14144 0.00002 0.00002 3.14144 3.14151 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000026 0.002382 0.000325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.446165e-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 R26 R27 R28 R29 R30 R31 1 1 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 13 14 14 15 15 17 17 18 18 19 19 20 13 27 11 12 16 28 21 29 21 8 11 13 12 14 10 11 17 12 18 15 16 22 16 21 19 23 20 24 20 25 26 1.3569 1.0374 1.2699 1.2724 1.3878 0.9919 1.3757 0.9976 1.2854 1.4269 1.4911 1.4397 1.5081 1.406 1.4228 1.5094 1.4161 1.4816 1.419 1.4577 1.4071 1.0968 1.4296 1.4684 1.4095 1.0944 1.4071 1.0945 1.4191 1.0953 1.095 -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 = 0.0|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 13 16 21 8 8 11 7 7 12 10 10 11 9 9 12 2 2 7 3 3 8 1 1 7 8 8 16 13 13 16 4 4 14 9 9 19 10 10 20 17 17 20 18 18 19 5 5 6 1 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 27 28 29 11 13 13 12 14 14 11 17 17 12 18 18 7 9 9 8 10 10 7 15 15 16 22 22 16 21 21 14 15 15 19 23 23 20 24 24 20 25 25 19 26 26 6 15 15 108.7869 110.2272 107.9901 120.201 117.572 122.2269 122.1433 121.7974 116.0593 122.469 119.2332 118.2978 120.2433 120.2447 119.5121 123.8676 118.9038 117.2286 120.2235 122.0617 117.7147 118.7798 120.1945 121.0257 120.8238 117.5541 121.6221 118.3594 117.0541 124.5866 120.3546 119.2237 120.4217 120.3708 117.9333 121.6958 120.0674 118.2674 121.6652 120.2661 119.8722 119.8617 119.8178 120.1681 120.0142 119.001 118.2006 122.7984 -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 = -0.0001|-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 = 0.0001|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 27 27 28 28 29 29 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 1 1 7 7 8 8 22 22 13 13 21 21 13 13 16 16 9 9 23 23 10 10 24 24 17 17 25 1 1 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 13 13 16 16 21 21 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 7 15 14 15 6 15 12 14 12 14 2 9 2 9 1 15 1 15 3 10 3 10 16 22 16 22 12 18 12 18 2 7 2 7 19 23 19 23 3 8 3 8 20 24 20 24 16 21 16 21 4 15 4 15 4 14 4 14 5 6 5 6 20 25 20 25 19 26 19 26 18 26 18 -179.9618 0.0359 -0.0811 -180.0123 -0.011 -179.9791 0.0516 -179.9742 -179.9515 0.0228 180.005 -0.0616 0.0083 179.9417 179.9391 -0.0585 -0.064 179.9383 -179.9639 -0.0091 0.0604 -179.9848 -0.0085 180.0 179.9672 -0.0243 0.0094 -179.9956 -180.0046 -0.0095 -180.0313 0.0319 -0.0174 -179.9542 0.0113 -179.974 179.998 0.0126 179.9324 -0.0215 -0.0627 179.9834 0.0035 -179.9918 179.9986 0.0033 -179.9183 0.0867 0.0794 -179.9157 -179.9006 0.0298 0.0906 -179.979 179.8672 -0.064 -0.1382 179.9307 179.8178 -0.149 -0.1769 179.8563 -0.0071 -180.0018 179.9777 -0.017 0.0009 -179.9903 179.996 0.0049 0.0009 179.9921 179.9956 -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|-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 0 0 0 276.15689999999984 AuxInfo=1/0/N:20,19,18,17,14,10,9,8,16,7,15,12,11,13,21,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:29OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s2s7s9;s3s8s10;s1s7;s8;s13;s4s14s15;s9;s10;s17;s18s19;s5s6s15;s14;s17;s18;s19;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.565384 0.000000 5.995238 5.344004 0.000000 4.766687 6.363858 5.026811 0.000000 3.322795 5.673031 7.052769 3.362659 0.000000 3.357354 5.769569 7.202443 3.401217 2.272914 0.000000 2.417822 2.364638 3.602855 4.156986 4.433307 4.550642 0.000000 3.682024 3.613035 2.348920 3.657112 4.932000 5.064651 1.396506 0.000000 4.330234 2.332616 3.602768 6.483966 6.870783 7.008659 2.546091 2.903999 0.000000 5.144087 3.591972 2.348923 6.175527 7.202758 7.352757 2.903880 2.546216 1.396321 0.000000 2.854307 1.224616 4.119668 5.633998 5.559763 5.678645 1.477019 2.494940 1.477330 2.494948 0.000000 4.912531 4.119183 1.224846 4.862880 6.371532 6.518753 2.494818 1.477154 2.494793 1.477177 2.894822 0.000000 1.365575 2.820961 4.768244 3.668139 3.195271 3.274225 1.400005 2.420686 3.823908 4.303689 2.486955 3.777493 0.000000 4.157876 4.783456 2.794664 2.376168 4.421799 4.539647 2.420855 1.399914 4.303713 3.823867 3.777597 2.486983 2.792859 0.000000 2.367690 4.214607 4.999164 2.399001 2.341376 2.392531 2.420520 2.793578 4.966610 5.158750 3.768952 4.270693 1.395121 2.416266 0.000000 3.647097 5.020874 4.188611 1.363357 3.184837 3.264611 2.793769 2.420384 5.158795 4.966600 4.270748 3.768987 2.416235 1.395171 1.393495 0.000000 5.202861 2.768131 4.768328 7.862620 8.001705 8.137344 3.823842 4.303856 1.400057 2.420762 2.487181 3.777623 4.973089 5.703668 6.219569 6.524969 0.000000 6.518690 4.752544 2.794717 7.349236 8.565816 8.723629 4.303763 3.824008 2.420747 1.400081 3.777782 2.487126 5.703668 4.973068 6.524951 6.219586 2.792953 0.000000 6.560988 4.162335 4.999178 8.808945 9.242540 9.389270 4.966583 5.158893 2.420493 2.793652 3.769216 4.270788 6.219596 6.524926 7.387102 7.517391 1.395213 2.416234 0.000000 7.123291 4.977009 4.188675 8.584946 9.491435 9.648310 5.158772 4.966729 2.793641 2.420513 4.270930 3.769117 6.524940 6.219568 7.517374 7.387113 2.416266 1.395186 1.393393 0.000000 2.774261 5.146494 6.430778 2.818430 1.359365 1.232413 3.758575 4.252978 6.276484 6.584493 4.961896 5.730067 2.475481 3.748617 1.459414 2.466472 7.448503 7.962687 8.685545 8.910218 0.000000 5.245031 5.741676 2.504791 2.602262 5.229066 5.348596 3.409589 2.165101 4.933906 4.172169 4.657543 2.704158 3.880176 1.087359 3.397871 2.150207 6.316569 5.101476 6.960396 6.444021 4.615264 0.000000 5.057409 2.493090 5.736033 8.336679 8.066336 8.188719 4.187839 4.947073 2.174576 3.415029 2.720408 4.666304 5.118747 6.330062 6.460900 6.975886 1.086711 3.879384 2.139594 3.390712 7.552863 7.056902 0.000000 7.278532 5.721759 2.520525 7.455406 9.035894 9.197532 4.945339 4.186028 3.414249 2.173359 4.665311 2.718391 6.328331 5.116565 6.973917 6.458801 3.879406 1.086691 3.391482 2.140807 8.432164 5.011097 4.965636 0.000000 7.328741 4.822840 6.064486 9.856741 10.133246 10.277692 5.932461 6.217407 3.404902 3.879877 4.639561 5.357010 7.123042 7.593278 8.345924 8.550301 2.153982 3.400031 1.086226 2.152348 9.598365 8.045533 2.457249 4.283904 0.000000 8.209381 6.041583 4.851166 9.498666 10.534399 10.695773 6.217240 5.932527 3.879851 3.404849 5.357137 4.639380 7.593246 7.122906 8.550217 8.345842 3.400109 2.153856 2.152432 1.086211 9.957796 7.240146 4.282888 2.458982 2.478061 0.000000 0.969936 3.501719 6.713338 4.704661 2.725986 2.703554 3.231146 4.366458 5.290990 6.051413 3.817750 5.697092 1.945816 4.586747 2.404491 3.793338 6.170243 7.438038 7.530667 8.081962 2.254637 5.652630 5.993429 8.158952 8.290859 9.167572 0.000000 5.537350 6.873962 4.675231 0.972544 4.279906 4.339552 4.559908 3.771953 6.674038 6.162739 6.014590 4.750666 4.333432 2.377310 3.197752 1.917229 8.072770 7.214010 8.895759 8.519691 3.780491 2.170549 8.654825 7.178756 9.967506 9.364934 5.573217 0.000000 3.979091 6.436902 8.007937 4.020632 0.980963 2.390037 5.347757 5.884202 7.777747 8.156000 6.426401 7.334391 4.050613 5.334814 3.209472 4.039068 8.871550 9.526834 10.140946 10.433298 1.950220 6.106316 8.873458 10.006732 11.007976 11.483506 3.216959 4.943481 0.000000 0.7204864 0.1983409 0.1597339 -18.75105 -10.06686 -10.00675 -10.00644 -10.00158 -9.99073 -9.94758 -9.94550 -9.93502 -9.93077 -9.92993 -9.92912 -9.92400 -9.92336 -9.92158 -9.91952 -1.06429 -1.02608 -1.01822 -0.99010 -0.97565 -0.97454 -0.83030 -0.81221 -0.76264 -0.72596 -0.71420 -0.70525 -0.66345 -0.62906 -0.61512 -0.59278 -0.58070 -0.56661 -0.53587 -0.52349 -0.50418 -0.48417 -0.47634 -0.47030 -0.44096 -0.43966 -0.42472 -0.42408 -0.41608 -0.40787 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:20,19,18,17,14,10,9,8,16,7,15,12,11,13,21,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:29OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s2s7s9;s3s8s10;s1s7;s8;s13;s4s14s15;s9;s10;s17;s18s19;s5s6s15;s14;s17;s18;s19;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.674699 0.000000 6.079638 5.519965 0.000000 4.869104 6.571687 5.008076 0.000000 4.186610 6.649217 7.106470 2.614300 0.000000 2.495930 5.170146 7.427522 4.225626 2.293385 0.000000 2.407323 2.438476 3.712201 4.266625 4.960171 4.275728 0.000000 3.688470 3.706679 2.413556 3.712963 5.156333 5.090386 1.426932 0.000000 4.392247 2.396630 3.685414 6.558317 7.520984 6.674526 2.561478 2.901531 0.000000 5.218395 3.698764 2.411504 6.224725 7.660170 7.231710 2.958151 2.558866 1.422837 0.000000 2.889055 1.269865 4.251383 5.757136 6.295848 5.230529 1.491061 2.529814 1.509429 2.570752 0.000000 4.974739 4.247655 1.272377 4.895011 6.617467 6.582305 2.569139 1.508127 2.518537 1.481569 2.979396 0.000000 1.356944 2.970993 4.865163 3.749203 3.746984 2.836037 1.439718 2.451677 3.905548 4.396896 2.566246 3.860544 0.000000 4.192243 4.908507 2.771095 2.424790 4.335617 4.881162 2.475312 1.405983 4.305489 3.814702 3.831733 2.472696 2.835326 0.000000 2.440426 4.425833 5.070636 2.430380 2.440924 2.419353 2.522090 2.851550 5.081178 5.265947 3.901250 4.356958 1.457666 2.461885 0.000000 3.722457 5.202572 4.177959 1.387770 2.930229 3.735434 2.878877 2.446280 5.213273 5.002807 4.369514 3.788315 2.479536 1.407134 1.429569 0.000000 5.290043 2.797772 4.858978 7.958270 8.781517 7.713716 3.849051 4.317441 1.416079 2.449022 2.512014 3.809417 5.074026 5.721565 6.358924 6.601231 0.000000 6.613344 4.860733 2.860270 7.400935 9.011584 8.650031 4.377113 3.861391 2.464104 1.418968 3.864782 2.505939 5.815685 4.977842 6.646639 6.264426 2.829143 0.000000 6.660484 4.207162 5.090886 8.899466 9.972513 9.047070 5.012908 5.187773 2.451550 2.823674 3.816700 4.305208 6.333479 6.546117 7.532500 7.592913 1.409459 2.445308 0.000000 7.231601 5.064449 4.266433 8.657245 10.077212 9.464485 5.228442 5.007050 2.840659 2.448303 4.349490 3.798651 6.648082 6.236421 7.658510 7.450896 2.452859 1.407121 1.419068 0.000000 2.811234 5.313990 6.519262 2.940645 1.375739 1.285400 3.831734 4.317973 6.375325 6.688521 5.061027 5.824555 2.495605 3.836900 1.468396 2.565745 7.569615 8.083949 8.817047 9.045463 0.000000 5.288022 5.833961 2.360329 2.696414 5.031308 5.872091 3.446478 2.146243 4.871949 4.079034 4.675985 2.604092 3.931285 1.096774 3.466596 2.191186 6.264362 5.009840 6.898966 6.366610 4.749923 0.000000 5.088558 2.423084 5.807113 8.397181 8.906348 7.578498 4.148572 4.915099 2.157492 3.429368 2.668964 4.673737 5.159898 6.310358 6.551316 7.013370 1.094352 3.923224 2.192034 3.455416 7.618704 6.980234 0.000000 7.333046 5.819264 2.517077 7.433337 9.300026 9.193728 4.987422 4.183784 3.442907 2.163905 4.732329 2.686919 6.394836 5.065283 7.034861 6.437204 3.923281 1.094518 3.449531 2.189736 8.499577 4.856995 5.017114 0.000000 7.436636 4.853327 6.164942 9.959273 10.934516 9.879792 5.981407 6.253514 3.442341 3.919002 4.684970 5.400530 7.243571 7.623839 8.502155 8.637248 2.173515 3.436514 1.095327 2.182048 9.738550 7.993566 2.530058 4.357707 0.000000 8.326455 6.133181 4.933438 9.572435 11.101707 10.548055 6.298428 5.985822 3.935651 3.442296 5.444356 4.678489 7.725292 7.148146 8.697812 8.414077 3.443371 2.174317 2.183425 1.095006 10.101215 7.167753 4.362389 2.532020 2.512178 0.000000 1.037395 3.677506 6.820695 4.784776 3.557118 1.552458 3.274123 4.407227 5.414843 6.176321 3.917929 5.796151 1.955550 4.636210 2.440013 3.859964 6.326754 7.584385 7.697767 8.250305 2.223614 5.720893 6.099656 8.256332 8.470001 9.344407 0.000000 5.661102 7.099936 4.653176 0.991943 3.567456 5.206374 4.698815 3.859049 6.760573 6.219438 6.159661 4.793961 4.444363 2.458222 3.262484 1.965133 8.176405 7.267074 8.990529 8.592210 3.923362 2.297418 8.727228 7.154385 10.073379 9.436529 5.679008 0.000000 4.609972 7.205908 8.083660 3.578921 0.997647 2.313713 5.740884 6.069451 8.295442 8.533123 6.993834 7.550381 4.428231 5.315420 3.268745 3.914412 9.502074 9.905551 10.741674 10.925190 1.932811 6.028624 9.539892 10.236995 11.670211 11.966553 3.806423 4.505316 0.000000 0.6960405 0.1941140 0.1517840 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= 219 219 219 219 219 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 53766 LenC2= 8778 LenP2D= 28954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.44D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1026.09489998947 -1026.10767252703 -0.012772537562 -1025.85451922189 0.253153305136 -1024.66345700398 1.191062217919 -1024.66356357247 -0.000106568494 -1024.33829659231 0.325266980159 -1024.80461004127 -0.466313448963 -1013.82714843038 10.977461610893 -1023.71501811348 -9.887869683102 -1026.40401919848 -2.689001085002 -1026.28363809193 0.120381106558 -1026.36992050415 -0.086282412219 -1026.47088948613 -0.100968981983 -1026.47990568390 -0.009016197771 -1026.48089599165 -0.000990307749 -1026.48111397598 -0.000217984330 -1026.48112752924 -0.000013553261 -1026.48113051558 -0.000002986338 -1026.48113097407 -0.000000458489 -1026.48113102757 -0.000000053499 -1026.48113103768 -0.000000010118 -1026.48113104164 -0.000000003961 -1026.48113104256 -0.000000000919 -1026.48113104276 -0.000000000192 -1026.48113104272 0.000000000034 -1026.48113104276 -0.000000000039 -1026.48113104 26 1.023410376117e+03 -5.574611026593e+03 1.938500819216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.85863051e-02 -5.74513058e-01 -5.87120998e-01 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.021285776 0.013111797 -0.000528474 0.005674834 0.067840342 0.000222810 -0.007560610 -0.069128248 -0.000207911 0.026632873 0.006343068 -0.000256551 -0.004595146 0.000867274 -0.028315701 0.016572775 0.008863770 0.026630384 -0.017502035 0.018890037 0.000654165 0.009658851 -0.007959918 0.000002128 0.001581888 0.002449189 0.000034927 0.001939910 -0.007547140 0.000031362 -0.003177206 -0.039392373 -0.000202171 0.000615676 0.041624472 -0.000037794 0.012171234 -0.000189990 -0.000137145 -0.010714676 -0.003815978 0.000522955 0.000511874 -0.013906703 -0.002816715 -0.016743888 -0.002963229 -0.000129889 -0.004946034 0.010443977 -0.000052610 -0.009039979 -0.009193807 -0.000083199 -0.004942923 0.010738758 0.000004240 -0.008170578 -0.010106287 -0.000079466 0.005103306 -0.004381914 0.002851018 -0.005668060 -0.005819246 -0.000060959 0.006917616 0.003910703 0.000070354 0.004675432 -0.005864100 0.000019676 -0.004639186 0.004127697 -0.000006196 -0.005589984 -0.002639008 -0.000034598 0.019382547 0.006456569 0.000889736 0.000093196 -0.016166658 0.000034477 0.013044068 0.003406945 0.000981148 0.069128248 0.014959940 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1026.52265687402 -1026.52268655143 -0.000029677416 -1026.52283562263 -0.000149071195 -1026.52282976109 0.000005861538 -1026.52283646884 -0.000006707748 -1026.52283648822 -0.000000019381 -1026.52283660716 -0.000000118938 -1026.52283661104 -0.000000003888 -1026.52283661162 -0.000000000580 -1026.52283661176 -0.000000000141 -1026.52283661180 -0.000000000031 -1026.52283661 11 1.021902975058e+03 -5.526703314060e+03 1.915575276565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V 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5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85936 0.95354 0.89624 1.18883 1.04441 1.22009 0.31285 0.25263 0.47600 1.13257 0.85909 0.98075 0.86677 1.36255 1.04974 0.94157 0.41835 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0.73606 0.47265 0.87577 0.89684 0.88500 -0.02357 -0.07738 0.28845 1.17446 0.81376 0.77380 0.35677 0.86500 0.88039 0.77711 0.03801 -0.11000 0.18109 1.17439 0.81396 0.75557 0.56604 0.91332 0.96915 0.72766 0.03541 0.20572 0.21185 1.17439 0.81396 0.75619 0.56031 0.91297 0.96730 0.72751 0.04672 0.19700 0.21289 1.17444 0.81410 0.75850 0.54129 0.94020 0.92467 0.73092 0.09477 0.00844 0.23619 1.17442 0.81411 0.75682 0.54018 0.94518 0.91655 0.73990 0.13264 -0.02812 0.23740 1.17459 0.81384 0.80132 0.22247 0.87729 0.83356 0.73866 0.08769 0.09654 0.16582 0.50427 0.20826 0.50855 0.19685 0.51027 0.20150 0.51473 0.24436 0.51480 0.24389 0.43921 0.16562 0.47977 0.14545 0.46953 0.13796 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 27 28 29 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H -0.336268 -0.159707 -0.196640 -0.373984 -0.370419 -0.342083 0.140526 0.387922 0.251488 0.272940 -0.156493 -0.213537 0.045719 -0.665350 -0.041988 0.249615 -0.373057 -0.369241 -0.223524 -0.229082 0.188199 0.287462 0.294602 0.288227 0.240902 0.241308 0.395174 0.374778 0.392509 0.00000 1.22103325e-01 -1.25508510e+00 -6.42943165e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3104 -3.1901 -0.1634 3.2093 -85.6698 -127.2814 -120.3707 -8.6854 -1.3532 0.0650 25.4375 -16.1740 -9.2634 -8.6854 -1.3532 0.0650 -15.7605 -62.8731 15.1530 17.6303 9.9110 5.6852 12.9141 -2.4038 2.4593 0.3482 -4991.4367 -1812.0901 -131.1302 28.8016 44.1047 -219.3454 -31.7994 90.6317 -41.6089 -1331.3022 -1165.1882 -325.6818 -8.7257 15.3522 4.3751 0 -1026.5228366 9.505E-9 5.61E-5 18.9121416,-12.0250102,-6.8871314,-6.4573942,-1.0060829,0.0483538 C01 [X(C15H8O6)] 0.1221033 -1.2550851 -0.0642943 @ -0.000065561 0.000092915 0.000006274 0.000027369 -0.000020257 0.000058796 0.000003908 0.000059186 -0.000040092 0.000000736 -0.000004068 0.000047668 -0.000093159 0.000110273 0.000014999 -0.000029635 -0.000028063 -0.000000301 -0.000012278 -0.000065689 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AuxInfo=1/0/N:20,19,18,17,14,10,9,8,16,7,15,12,11,13,21,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:29OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s2s7s9;s3s8s10;s1s7;s8;s13;s4s14s15;s9;s10;s17;s18s19;s5s6s15;s14;s17;s18;s19;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000160476 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H8O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:20,19,18,17,14,10,9,8,16,7,15,12,11,13,21,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:29OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s2s7s9;s3s8s10;s1s7;s8;s13;s4s14s15;s9;s10;s17;s18s19;s5s6s15;s14;s17;s18;s19;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32391.inp" -scrdir="/scratch/" chk=000160476-Freq.chk nprocshared=8 mem=21GB #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 000160476 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000057 0.009320 0.001951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.626608e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.7022568447 226 536 226 73 73 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 29 29 29 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 0 0 0 276.15689999999984 AuxInfo=1/0/N:20,19,18,17,14,10,9,8,16,7,15,12,11,13,21,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:29OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s2s7s9;s3s8s10;s1s7;s8;s13;s4s14s15;s9;s10;s17;s18s19;s5s6s15;s14;s17;s18;s19;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.674699 0.000000 6.079638 5.519966 0.000000 4.869105 6.571688 5.008076 0.000000 4.186609 6.649217 7.106470 2.614300 0.000000 2.495930 5.170146 7.427522 4.225626 2.293384 0.000000 2.407324 2.438476 3.712201 4.266626 4.960171 4.275728 0.000000 3.688470 3.706679 2.413556 3.712963 5.156333 5.090385 1.426932 0.000000 4.392248 2.396630 3.685414 6.558317 7.520984 6.674526 2.561478 2.901531 0.000000 5.218395 3.698764 2.411504 6.224725 7.660171 7.231710 2.958152 2.558866 1.422837 0.000000 2.889055 1.269865 4.251382 5.757136 6.295847 5.230529 1.491061 2.529814 1.509429 2.570752 0.000000 4.974740 4.247655 1.272377 4.895011 6.617467 6.582305 2.569139 1.508128 2.518536 1.481569 2.979395 0.000000 1.356945 2.970994 4.865163 3.749203 3.746983 2.836037 1.439718 2.451676 3.905548 4.396897 2.566246 3.860544 0.000000 4.192243 4.908507 2.771095 2.424790 4.335617 4.881161 2.475312 1.405982 4.305488 3.814702 3.831733 2.472695 2.835325 0.000000 2.440426 4.425833 5.070636 2.430381 2.440924 2.419353 2.522090 2.851550 5.081178 5.265947 3.901249 4.356958 1.457665 2.461885 0.000000 3.722457 5.202572 4.177959 1.387771 2.930229 3.735434 2.878877 2.446279 5.213272 5.002807 4.369513 3.788315 2.479536 1.407134 1.429569 0.000000 5.290043 2.797771 4.858978 7.958271 8.781517 7.713716 3.849051 4.317441 1.416079 2.449022 2.512014 3.809417 5.074026 5.721564 6.358923 6.601231 0.000000 6.613344 4.860733 2.860270 7.400935 9.011584 8.650031 4.377113 3.861392 2.464104 1.418968 3.864782 2.505939 5.815685 4.977842 6.646639 6.264426 2.829143 0.000000 6.660484 4.207162 5.090886 8.899466 9.972513 9.047070 5.012908 5.187773 2.451549 2.823674 3.816700 4.305207 6.333479 6.546116 7.532499 7.592912 1.409459 2.445308 0.000000 7.231602 5.064449 4.266433 8.657246 10.077212 9.464485 5.228442 5.007050 2.840658 2.448303 4.349490 3.798651 6.648082 6.236421 7.658510 7.450896 2.452859 1.407121 1.419067 0.000000 2.811234 5.313990 6.519262 2.940645 1.375739 1.285399 3.831734 4.317972 6.375325 6.688521 5.061026 5.824555 2.495605 3.836900 1.468395 2.565745 7.569615 8.083949 8.817046 9.045463 0.000000 5.288023 5.833962 2.360328 2.696414 5.031308 5.872091 3.446478 2.146243 4.871949 4.079034 4.675985 2.604092 3.931285 1.096775 3.466597 2.191187 6.264362 5.009840 6.898965 6.366610 4.749923 0.000000 5.088558 2.423084 5.807112 8.397182 8.906348 7.578498 4.148572 4.915099 2.157492 3.429368 2.668964 4.673736 5.159899 6.310357 6.551315 7.013370 1.094351 3.923223 2.192033 3.455416 7.618703 6.980234 0.000000 7.333046 5.819264 2.517077 7.433337 9.300025 9.193727 4.987422 4.183784 3.442907 2.163904 4.732329 2.686919 6.394836 5.065282 7.034861 6.437204 3.923282 1.094518 3.449531 2.189736 8.499577 4.856994 5.017114 0.000000 7.436636 4.853327 6.164941 9.959274 10.934516 9.879792 5.981407 6.253514 3.442341 3.919001 4.684971 5.400530 7.243572 7.623839 8.502155 8.637248 2.173516 3.436514 1.095328 2.182048 9.738550 7.993566 2.530058 4.357707 0.000000 8.326456 6.133181 4.933438 9.572436 11.101707 10.548055 6.298428 5.985822 3.935651 3.442296 5.444357 4.678489 7.725293 7.148146 8.697812 8.414077 3.443372 2.174317 2.183425 1.095006 10.101215 7.167753 4.362389 2.532020 2.512178 0.000000 1.037394 3.677506 6.820695 4.784776 3.557117 1.552458 3.274122 4.407226 5.414843 6.176321 3.917928 5.796150 1.955550 4.636210 2.440013 3.859963 6.326753 7.584384 7.697767 8.250304 2.223613 5.720893 6.099656 8.256332 8.470001 9.344407 0.000000 5.661102 7.099935 4.653176 0.991942 3.567456 5.206373 4.698814 3.859049 6.760572 6.219438 6.159660 4.793961 4.444362 2.458222 3.262484 1.965133 8.176404 7.267074 8.990528 8.592210 3.923362 2.297419 8.727227 7.154384 10.073379 9.436529 5.679007 0.000000 4.609972 7.205908 8.083659 3.578920 0.997646 2.313713 5.740883 6.069450 8.295441 8.533123 6.993833 7.550380 4.428230 5.315420 3.268744 3.914412 9.502073 9.905551 10.741673 10.925189 1.932811 6.028624 9.539891 10.236994 11.670211 11.966553 3.806423 4.505315 0.000000 C15H8O6 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 0 0 0 276.15689999999984 AuxInfo=1/0/N:20,19,18,17,14,10,9,8,16,7,15,12,11,13,21,4,3,2,1,5,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,21.1/rA:29OO1O1OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s2s7s9;s3s8s10;s1s7;s8;s13;s4s14s15;s9;s10;s17;s18s19;s5s6s15;s14;s17;s18;s19;s20;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6960405 0.1941140 0.1517840 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= 10153 NPrTT= 53766 LenC2= 8778 LenP2D= 28954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.44D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 218 218 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1026.14474316454 -1026.15650075274 -0.011757588194 -1025.82003407966 0.336466673078 -1024.81271786185 1.007316217809 -1024.81289922726 -0.000181365412 -1024.30860885549 0.504290371768 -1024.37395091856 -0.065342063067 -1013.82717766786 10.546773250702 -1024.04033931493 -10.213161647075 -1024.52077733970 -0.480438024770 -1026.39531713587 -1.874539796166 -1026.39845099998 -0.003133864111 -1026.50980214865 -0.111351148665 -1026.51900914011 -0.009206991467 -1026.52258502015 -0.003575880036 -1026.52281221493 -0.000227194781 -1026.52283283188 -0.000020616952 -1026.52283751046 -0.000004678575 -1026.52283778140 -0.000000270946 -1026.52283804554 -0.000000264136 -1026.52283810067 -0.000000055135 -1026.52283810457 -0.000000003900 -1026.52283810761 -0.000000003035 -1026.52283810790 -0.000000000292 -1026.52283810797 -0.000000000068 -1026.52283810795 0.000000000020 -1026.52283811 26 1.021902955006e+03 -5.526703265756e+03 1.915575215797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023522. IVT= 175368 IEndB= 175368 NGot= 2818572288 MDV= 2489397195 LenX= 2489397195 LenY= 2489345678 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857019. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.24D-14 1.11D-09 XBig12= 1.01D+03 1.98D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.24D-14 1.11D-09 XBig12= 4.06D+02 3.28D+00. 87 vectors produced by pass 2 Test12= 1.24D-14 1.11D-09 XBig12= 2.09D+00 1.09D-01. 87 vectors produced by pass 3 Test12= 1.24D-14 1.11D-09 XBig12= 1.82D-03 4.15D-03. 83 vectors produced by pass 4 Test12= 1.24D-14 1.11D-09 XBig12= 5.50D-07 6.12D-05. 24 vectors produced by pass 5 Test12= 1.24D-14 1.11D-09 XBig12= 5.12D-11 1.00D-06. 2 vectors produced by pass 6 Test12= 1.24D-14 1.11D-09 XBig12= 1.07D-14 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 457 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.408 -9.620 217.045 -0.012 0.007 68.037 593.839 -37.339 646.066 0.005 0.079 103.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1736.200S Tue Sep 5 17:22:12 2017 -18.83567 -18.82971 -18.79763 -18.79614 -18.77428 -18.75555 -10.07090 -10.01847 -10.01501 -10.01001 -9.99875 -9.96237 -9.95802 -9.94498 -9.94023 -9.93938 -9.93480 -9.93287 -9.93181 -9.92958 -9.92540 -1.05066 -1.01397 -0.99857 -0.96796 -0.95709 -0.94963 -0.81880 -0.80481 -0.75449 -0.72119 -0.70748 -0.70348 -0.65308 -0.62442 -0.60858 -0.58882 -0.57307 -0.55171 -0.53468 -0.51906 -0.48780 -0.48023 -0.47496 -0.46109 -0.44051 -0.43699 -0.43661 -0.41272 -0.40799 -0.40611 -0.40061 -0.39706 -0.38325 -0.37442 -0.37192 -0.37076 -0.35719 -0.35328 -0.33875 -0.33157 -0.32943 -0.32440 -0.31964 -0.29922 -0.29468 -0.26311 -0.25366 -0.25100 -0.24782 -0.22901 -0.22359 -0.20258 -0.14811 -0.10641 -0.08910 -0.05421 -0.04226 -0.00081 0.00583 0.01405 0.02402 0.07254 0.08419 0.09299 0.09657 0.11807 0.11872 0.12645 0.13371 0.14344 0.15229 0.16135 0.16652 0.18068 0.18501 0.19173 0.19529 0.20159 0.21310 0.21783 0.22544 0.24404 0.24836 0.24963 0.25928 0.26395 0.26807 0.26951 0.28148 0.28831 0.29667 0.30156 0.30281 0.31772 0.32520 0.32675 0.33623 0.34074 0.35037 0.35085 0.35765 0.35828 0.37100 0.37103 0.37529 0.37722 0.38397 0.39158 0.39871 0.40795 0.40952 0.41786 0.43563 0.44446 0.45015 0.45669 0.46833 0.47171 0.48664 0.49378 0.50307 0.51013 0.52616 0.54064 0.55216 0.55269 0.56922 0.57229 0.58766 0.60326 0.61574 0.63501 0.64645 0.65611 0.65921 0.66911 0.69581 0.70291 0.70698 0.74269 0.74724 0.75447 0.76734 0.77528 0.78456 0.78636 0.82488 0.83158 0.83602 0.84214 0.87805 0.89582 0.90729 0.91137 0.93673 0.94733 0.96640 0.97789 0.98891 1.01345 1.02616 1.04338 1.05537 1.06556 1.09494 1.10527 1.12340 1.13508 1.16384 1.17160 1.18473 1.21485 1.24181 1.25464 1.29929 1.32032 1.38102 1.46845 1.56693 1.64733 1.69880 1.71565 1.73267 1.76434 22.19646 22.40781 22.45995 22.49811 22.54907 22.55914 22.58384 22.61508 22.64313 22.68516 22.69087 22.71076 22.72152 22.77029 22.77276 41.44072 41.48528 41.51598 41.52414 41.53776 41.56305 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 27 28 29 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H -0.336262 -0.159702 -0.196629 -0.373985 -0.370414 -0.342073 0.140505 0.387904 0.251483 0.272928 -0.156507 -0.213561 0.045682 -0.665355 -0.041915 0.249632 -0.373039 -0.369240 -0.223525 -0.229070 0.188177 0.287466 0.294604 0.288227 0.240906 0.241304 0.395173 0.374776 0.392511 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O C C C C C C C C C C C C C C C 0.058911 -0.159702 -0.196629 0.000791 0.022096 -0.342073 0.140505 0.387904 0.251483 0.272928 -0.156507 -0.213561 0.045682 -0.377889 -0.041915 0.249632 -0.078435 -0.081013 0.017381 0.012233 0.188177 0.00000 -1.15005479e-01 1.25742298e+00 8.58703784e-05 3.24407848e+02 -9.62032761e+00 2.17045018e+02 -1.15764114e-02 6.65140322e-03 6.80374909e+01 -7.7873 -7.7414 -0.0003 0.0003 0.0006 5.2809 28.5458 46.1996 53.8212 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 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|A|A|A|A|A|A|A|A|A 28.5372 46.1911 53.8186 104.3231 118.4338 149.8568 156.5896 194.3584 257.1873 262.0479 264.5022 290.5767 315.1685 340.1003 367.7151 376.1135 414.3236 421.5821 444.7087 454.2349 459.0392 490.2768 509.2781 543.0980 571.7583 599.2605 599.7503 634.8266 647.8559 676.7288 686.9547 716.0259 722.7440 733.0549 736.8525 784.5922 813.3551 858.0045 862.3887 900.4927 938.3621 943.9572 946.7471 999.7332 1017.6201 1018.3101 1044.0592 1046.2308 1077.2093 1103.5389 1165.5910 1174.0914 1182.8441 1193.2755 1223.8198 1268.2680 1280.6939 1306.3749 1350.4677 1371.0388 1398.4651 1405.7260 1437.3901 1441.0877 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