Gaussian 09 GINC-KIMIK2065 CBGUSER 000138290 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.2,8.3,11.3/rA:27CCC3CCCCC2C3CCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5s6;s3;s8;s9;s9;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21192.inp" -scrdir="/scratch/" chk=000138290.chk nprocshared=4 mem=3GB #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 000138290 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 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 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 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 2 3 4 12 3 5 13 8 6 14 15 7 16 17 7 18 19 20 21 9 10 11 22 23 24 25 26 27 1.5084 1.4571 1.5003 1.0835 1.4463 1.4973 1.0844 1.2961 1.5284 1.0966 1.0974 1.5289 1.0963 1.0973 1.5267 1.0971 1.0957 1.097 1.0958 1.3055 1.5021 1.502 1.0954 1.0948 1.0947 1.0947 1.0953 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 2 2 3 3 4 1 1 3 3 5 1 2 1 1 1 6 6 14 2 2 2 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 8 8 10 9 9 9 22 22 23 9 9 9 25 25 26 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 12 4 12 12 5 13 5 13 13 8 8 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 10 11 11 22 23 24 23 24 24 25 26 27 26 27 27 120.7793 118.6319 118.5755 117.3049 112.8817 120.2307 118.3248 121.3219 116.9272 111.782 121.7859 122.1236 112.5438 109.3587 109.9338 108.8237 109.68 106.3003 113.7783 109.9366 107.9886 109.7709 108.5453 106.5426 111.2182 109.6998 109.3929 109.4284 109.938 107.0715 110.9747 110.0401 109.3367 109.5848 109.9265 106.8903 122.3054 122.3111 115.3834 111.7084 110.3678 110.3606 107.8725 107.856 108.5671 110.3624 111.7193 110.3705 107.8551 108.5553 107.8691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 3 3 8 8 9 9 26 26 -1 -2 179.969 estimate D2E/DX2|estimate D2E/DX2 179.9869 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 4 4 12 12 4 12 2 2 2 3 3 3 12 12 12 5 13 1 1 1 3 3 3 13 13 13 1 1 2 2 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 8 8 8 11 11 11 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 5 13 5 13 8 8 6 14 15 6 14 15 6 14 15 8 8 7 16 17 7 16 17 7 16 17 10 11 10 11 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 22 23 24 22 23 24 25 26 27 25 26 27 3.9495 147.2702 -143.2763 0.0445 -137.0437 4.168 -19.8471 -140.9204 102.7286 -88.063 150.8637 34.5127 129.1076 8.0343 -108.3168 139.1657 -3.6121 -17.2395 -140.8137 103.3234 52.7556 -70.8186 173.3185 -162.7507 73.6752 -42.1878 0.0064 179.9001 75.5235 -104.5828 49.2984 -71.9004 170.931 170.6771 49.4783 -67.6903 -73.4199 165.3813 48.2127 46.5218 -74.942 167.9444 170.186 48.7221 -68.3914 -73.7279 164.8082 47.6946 -64.0302 57.7003 174.8939 57.3274 179.0579 -63.7485 174.6554 -63.6141 53.5795 -0.1833 119.8273 -120.1684 179.9224 -60.0669 59.9374 120.1649 0.1725 -119.8427 -59.9409 -179.9332 60.0515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4598 LenP2D= 15927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.13D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00440 0.00697 0.00735 0.00738 0.01287 0.01375 0.01839 0.01895 0.02220 0.02564 0.03068 0.03312 0.03768 0.04245 0.04321 0.04873 0.05009 0.05380 0.05881 0.06759 0.07094 0.07156 0.07310 0.07328 0.07571 0.08006 0.08205 0.08403 0.08467 0.08542 0.10165 0.11347 0.12090 0.12198 0.12465 0.15637 0.15996 0.16005 0.16029 0.16032 0.16193 0.16524 0.18307 0.19153 0.24428 0.24926 0.25298 0.25440 0.28366 0.28791 0.29271 0.30264 0.31856 0.32227 0.32311 0.33353 0.33978 0.34010 0.34017 0.34076 0.34081 0.34151 0.34178 0.34193 0.34204 0.34241 0.34272 0.34298 0.34346 0.35056 0.35531 0.35874 0.65528 0.75682 RFO step: Lambda=-1.72861486D-07. 1 2 3 0.00218076 0.00000343 0.00000000 0.00001605 0.00001599 0.00001599 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 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 A49 A50 A51 A52 A53 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 2.96203 2.85937 2.91438 2.07576 2.84803 2.89496 2.07764 2.47510 2.93026 2.09146 2.09288 2.92564 2.09353 2.09702 2.92247 2.09612 2.09233 2.09498 2.09151 2.52796 2.88038 2.88116 2.08301 2.09486 2.09482 2.09467 2.08352 2.09485 2.09857 2.01957 2.09379 2.01513 2.01104 2.08641 2.02339 2.11066 2.01926 2.00099 2.58040 2.61116 1.97454 1.90394 1.90499 1.90926 1.90780 1.85980 1.96713 1.91325 1.88961 1.92792 1.89585 1.86687 1.95270 1.91157 1.90784 1.89463 1.92876 1.86624 1.93029 1.91907 1.90736 1.91284 1.92552 1.86776 2.12984 2.12861 2.02473 1.95268 1.92996 1.93054 1.89022 1.89073 1.86697 1.93088 1.95298 1.93047 1.89043 1.86633 1.88996 3.13288 3.14824 0.02876 2.54138 -2.51794 -0.00531 -1.20978 1.32121 -0.24113 -2.37043 1.88704 -1.44253 2.71136 0.68565 2.30830 0.17901 -1.84670 1.22827 -1.31785 -0.35859 -2.51356 1.73893 0.85244 -1.30253 2.94996 -2.87885 1.24937 -0.78133 -1.60773 1.52855 1.59387 -1.55304 0.79065 -1.31098 2.93285 2.91696 0.81534 -1.22402 -1.33595 2.84561 0.80625 0.90432 -1.21058 3.02736 3.05112 0.93622 -1.10903 -1.18960 2.97867 0.93343 -1.15457 0.96403 3.01632 0.95690 3.07550 -1.15540 2.99836 -1.16623 0.88606 -0.00580 2.10279 -2.11544 3.13760 -1.03699 1.02796 2.11570 0.00601 -2.10281 -1.02770 -3.13739 1.03698 -0.00006 0.00004 0.00007 0.00003 0.00004 0.00001 0.00002 0.00012 0.00000 -0.00001 0.00002 0.00003 -0.00002 0.00004 0.00003 0.00001 0.00000 0.00002 0.00002 0.00006 0.00004 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00005 0.00001 0.00002 -0.00002 0.00005 -0.00005 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00004 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00003 0.00004 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00008 -0.00003 0.00000 -0.00006 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00019 -0.00008 -0.00002 0.00002 -0.00008 -0.00012 -0.00002 0.00002 -0.00014 0.00016 -0.00012 0.00008 -0.00010 0.00008 -0.00005 0.00007 0.00002 -0.00002 -0.00005 0.00010 0.00002 -0.00008 0.00002 -0.00001 -0.00009 0.00000 0.00008 0.00002 0.00001 -0.00002 0.00005 -0.00009 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00001 0.00000 -0.00002 -0.00004 -0.00067 0.00018 0.00027 0.00015 0.00024 -0.00189 -0.00204 -0.00015 -0.00023 -0.00023 -0.00024 -0.00032 -0.00032 -0.00013 -0.00020 -0.00020 0.00264 0.00253 -0.00012 -0.00006 -0.00012 -0.00016 -0.00010 -0.00016 -0.00015 -0.00009 -0.00014 0.00184 0.00243 -0.00204 -0.00145 0.00005 0.00009 0.00006 0.00014 0.00017 0.00015 0.00017 0.00020 0.00018 0.00013 0.00014 0.00019 0.00017 0.00018 0.00022 0.00013 0.00014 0.00018 -0.00009 -0.00017 -0.00013 -0.00014 -0.00021 -0.00018 -0.00014 -0.00022 -0.00018 0.00014 0.00010 0.00011 -0.00010 -0.00014 -0.00013 -0.00022 -0.00019 -0.00020 0.00002 0.00004 0.00004 -0.00022 0.00015 0.00022 0.00007 0.00031 -0.00002 0.00004 0.00008 -0.00002 -0.00004 0.00005 0.00010 -0.00007 0.00010 0.00011 -0.00001 0.00001 0.00003 0.00004 0.00007 0.00011 0.00001 0.00001 0.00004 0.00002 0.00006 0.00001 -0.00001 -0.00026 0.00012 0.00022 -0.00025 0.00005 0.00022 -0.00019 0.00047 -0.00022 -0.00020 0.00088 -0.00069 -0.00006 -0.00010 0.00006 0.00025 -0.00028 0.00015 0.00005 0.00010 -0.00010 0.00016 -0.00026 0.00003 -0.00031 0.00005 0.00005 0.00004 0.00006 0.00013 -0.00014 0.00020 -0.00008 -0.00008 0.00018 -0.00008 0.00007 0.00000 -0.00007 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00004 -0.00006 0.00000 0.00000 -0.00003 0.00003 0.00007 0.00012 -0.00046 0.00005 -0.00029 0.00019 -0.00015 -0.00054 -0.00049 -0.00096 -0.00116 -0.00131 -0.00111 -0.00132 -0.00147 -0.00107 -0.00127 -0.00142 0.00016 0.00015 0.00057 0.00024 0.00021 0.00090 0.00057 0.00054 0.00090 0.00058 0.00055 0.00115 0.00113 0.00062 0.00060 0.00119 0.00130 0.00109 0.00120 0.00131 0.00109 0.00136 0.00147 0.00125 -0.00037 -0.00031 -0.00028 -0.00007 -0.00001 0.00001 -0.00010 -0.00004 -0.00001 -0.00050 -0.00039 -0.00042 -0.00060 -0.00049 -0.00053 -0.00039 -0.00028 -0.00031 0.00010 0.00012 0.00007 0.00035 0.00036 0.00031 0.00013 0.00022 0.00013 -0.00011 -0.00002 -0.00011 -0.00033 0.00008 0.00018 0.00007 0.00023 -0.00003 0.00004 0.00010 -0.00004 -0.00005 0.00005 0.00014 -0.00004 0.00008 0.00009 0.00001 0.00000 0.00003 0.00004 0.00006 0.00009 0.00000 0.00001 0.00004 0.00002 0.00006 0.00002 -0.00001 -0.00002 0.00000 0.00023 -0.00024 -0.00003 0.00005 -0.00016 0.00048 -0.00035 -0.00004 0.00081 -0.00056 -0.00019 -0.00001 0.00001 0.00032 -0.00024 0.00013 0.00002 0.00020 -0.00009 0.00007 -0.00023 0.00002 -0.00040 0.00005 0.00013 0.00006 0.00007 0.00012 -0.00008 0.00011 -0.00010 -0.00007 0.00020 -0.00006 0.00007 -0.00001 -0.00006 0.00002 -0.00003 0.00003 -0.00002 0.00003 -0.00004 -0.00008 0.00000 0.00005 -0.00004 0.00003 0.00004 0.00008 -0.00113 0.00024 -0.00002 0.00035 0.00009 -0.00250 -0.00259 -0.00111 -0.00138 -0.00154 -0.00137 -0.00164 -0.00180 -0.00121 -0.00148 -0.00164 0.00273 0.00261 0.00044 0.00019 0.00011 0.00072 0.00046 0.00038 0.00074 0.00048 0.00040 0.00299 0.00356 -0.00142 -0.00085 0.00123 0.00139 0.00115 0.00132 0.00148 0.00124 0.00152 0.00167 0.00143 -0.00023 -0.00016 -0.00010 0.00010 0.00017 0.00023 0.00003 0.00010 0.00016 -0.00059 -0.00055 -0.00055 -0.00074 -0.00071 -0.00070 -0.00053 -0.00049 -0.00049 0.00025 0.00022 0.00018 0.00025 0.00023 0.00018 -0.00009 0.00002 -0.00007 -0.00009 0.00002 -0.00007 2.96171 2.85945 2.91457 2.07583 2.84826 2.89494 2.07768 2.47521 2.93022 2.09141 2.09293 2.92578 2.09349 2.09710 2.92256 2.09614 2.09234 2.09501 2.09154 2.52802 2.88047 2.88116 2.08302 2.09490 2.09484 2.09473 2.08354 2.09484 2.09855 2.01957 2.09402 2.01489 2.01101 2.08647 2.02323 2.11114 2.01891 2.00095 2.58121 2.61060 1.97436 1.90393 1.90500 1.90957 1.90756 1.85992 1.96716 1.91345 1.88952 1.92799 1.89562 1.86689 1.95230 1.91162 1.90797 1.89469 1.92884 1.86636 1.93021 1.91918 1.90727 1.91277 1.92572 1.86770 2.12991 2.12861 2.02467 1.95271 1.92994 1.93056 1.89021 1.89076 1.86693 1.93080 1.95297 1.93052 1.89039 1.86635 1.89001 3.13295 3.14711 0.02900 2.54137 -2.51759 -0.00522 -1.21228 1.31862 -0.24225 -2.37181 1.88550 -1.44390 2.70972 0.68385 2.30709 0.17753 -1.84834 1.23101 -1.31524 -0.35814 -2.51337 1.73904 0.85315 -1.30207 2.95033 -2.87811 1.24985 -0.78093 -1.60474 1.53211 1.59245 -1.55389 0.79188 -1.30959 2.93399 2.91829 0.81681 -1.22279 -1.33444 2.84728 0.80768 0.90409 -1.21074 3.02726 3.05122 0.93638 -1.10879 -1.18957 2.97877 0.93360 -1.15516 0.96347 3.01577 0.95615 3.07479 -1.15610 2.99783 -1.16672 0.88557 -0.00556 2.10302 -2.11526 3.13785 -1.03676 1.02814 2.11561 0.00603 -2.10287 -1.02779 -3.13737 1.03691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000022 0.009061 0.002180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.943218e-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 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 2 3 4 12 3 5 13 8 6 14 15 7 16 17 7 18 19 20 21 9 10 11 22 23 24 25 26 27 1.5674 1.5131 1.5422 1.0984 1.5071 1.5319 1.0994 1.3098 1.5506 1.1068 1.1075 1.5482 1.1078 1.1097 1.5465 1.1092 1.1072 1.1086 1.1068 1.3377 1.5242 1.5246 1.1023 1.1086 1.1085 1.1085 1.1025 1.1085 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 A49 A50 A51 2 2 3 3 4 1 1 3 3 5 1 2 1 1 1 6 6 14 2 2 2 7 7 16 4 4 4 7 7 18 5 5 5 6 6 20 8 8 10 9 9 9 22 22 23 9 9 9 25 25 26 1 1 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 12 4 12 12 5 13 5 13 13 8 8 6 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 10 11 11 22 23 24 23 24 24 25 26 27 26 27 27 120.2394 115.713 119.9654 115.4585 115.2242 119.5428 115.9317 120.932 115.695 114.6484 147.8461 149.6083 113.133 109.088 109.1476 109.3925 109.3089 106.5585 112.7085 109.6212 108.2669 110.4617 108.6244 106.9635 111.8812 109.5249 109.3111 108.5545 110.5101 106.9277 110.5974 109.9549 109.2837 109.5976 110.324 107.0148 122.0308 121.9606 116.0086 111.8804 110.5787 110.6116 108.3019 108.3309 106.9695 110.6311 111.8974 110.6078 108.3135 106.9325 108.2868 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 3 8 9 26 -1 179.5006 -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 4 4 12 12 4 12 2 2 2 3 3 3 12 12 12 5 13 1 1 1 3 3 3 13 13 13 1 1 2 2 1 1 1 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 8 8 8 11 11 11 8 8 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 3 3 5 5 5 5 5 5 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 5 13 5 13 8 8 6 14 15 6 14 15 6 14 15 8 8 7 16 17 7 16 17 7 16 17 10 11 10 11 7 18 19 7 18 19 7 18 19 6 20 21 6 20 21 6 20 21 5 20 21 5 20 21 5 20 21 22 23 24 22 23 24 25 26 27 25 26 1.6479 145.6105 -144.2671 -0.3045 -69.3153 75.7 -13.816 -135.8156 108.1196 -82.651 155.3494 39.2846 132.2561 10.2565 -105.8083 70.3749 -75.5071 -20.5456 -144.0161 99.6334 48.841 -74.6296 169.02 -164.9458 71.5837 -44.7668 -92.1161 87.5792 91.3219 -88.9828 45.3007 -75.1135 168.0397 167.1297 46.7154 -70.1313 -76.5444 163.0413 46.1946 51.8139 -69.3613 173.4549 174.8166 53.6413 -63.5425 -68.1593 170.6655 53.4817 -66.1521 55.2346 172.8222 54.8262 176.2129 -66.1995 171.7933 -66.82 50.7676 -0.3324 120.4813 -121.2058 179.7712 -59.4151 58.8978 121.2205 0.3442 -120.4819 -58.883 -179.7593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.1177 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.2,8.3,11.3/rA:27CCC3CCCCC2C3CCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5s6;s3;s8;s9;s9;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.508379 0.000000 1.457144 1.446261 0.000000 1.500264 2.615734 2.542707 0.000000 2.606061 1.497348 2.566170 3.031311 0.000000 2.518951 2.898211 3.354757 1.528420 2.517874 0.000000 2.903215 2.534929 3.098970 2.521111 1.528947 1.526720 0.000000 2.406824 2.401060 1.296106 3.638599 3.668273 4.619413 4.373101 0.000000 3.589856 3.586275 2.601605 4.843683 4.875652 5.907141 5.666465 1.305499 0.000000 4.172708 4.444573 3.633642 5.445285 5.883080 6.665832 6.691947 2.461019 1.502089 0.000000 4.867853 4.616333 3.633194 6.037122 5.677758 6.973810 6.481981 2.461031 1.502028 2.539033 0.000000 1.083505 2.239525 2.178473 2.165386 3.505275 3.324859 3.918774 2.641615 3.553324 3.728724 4.990342 0.000000 2.236818 1.084418 2.165205 3.525671 2.150136 3.811522 3.463262 2.630607 3.544639 4.221855 4.567882 2.542098 0.000000 2.131641 3.431881 3.402624 1.096559 3.947643 2.149432 3.456345 4.328311 5.416910 5.754383 6.724752 2.289772 4.175622 0.000000 2.139570 3.214931 2.671746 1.097418 3.593822 2.161047 2.873877 3.666767 4.816247 5.523407 5.871655 2.824611 4.205979 1.755642 0.000000 3.429656 2.136178 2.937999 3.949253 1.096257 3.461065 2.161801 3.846756 4.939766 6.113202 5.464535 4.334724 2.581033 4.937428 4.324158 0.000000 3.186199 2.112063 3.445976 3.587331 1.097254 2.856783 2.146814 4.468692 5.614050 6.471492 6.479093 3.891909 2.357374 4.313934 4.348518 1.758047 0.000000 2.866234 3.124500 3.921740 2.161030 2.731702 1.097057 2.156073 5.128815 6.380196 6.997526 7.534742 3.443656 3.804395 2.413025 3.056610 3.770551 2.637492 0.000000 3.450366 3.952409 4.232121 2.156138 3.466790 1.095749 2.161589 5.484039 6.761999 7.529321 7.785226 4.208231 4.897960 2.525057 2.414236 4.296978 3.797487 1.763516 0.000000 3.162827 2.915297 2.983743 2.741400 2.165779 2.158026 1.096998 4.188168 5.443911 6.599919 6.098892 4.239728 3.931374 3.773703 2.661934 2.429468 3.048500 3.062922 2.515394 0.000000 3.949349 3.456203 4.156009 3.469041 2.155910 2.161473 1.095789 5.408400 6.686603 7.738652 7.427064 4.923239 4.254598 4.287230 3.817909 2.543050 2.392565 2.513853 2.456137 1.761438 0.000000 3.646516 4.157365 3.503239 4.880644 5.650057 6.153228 6.396972 2.606358 2.161770 1.095363 3.485316 2.975821 3.942920 5.023775 5.089311 6.068461 6.141498 6.380773 7.013475 6.433938 7.449012 0.000000 4.890203 5.334898 4.341841 6.005573 6.751460 7.328574 7.418866 3.171441 2.144635 1.094766 2.809026 4.442473 5.231667 6.252577 5.924139 6.976351 7.412187 7.743119 8.103346 7.217283 8.490154 1.770418 0.000000 4.893754 4.926914 4.344334 6.269292 6.337156 7.388078 7.325217 3.173188 2.144533 1.094750 2.807939 4.418383 4.476274 6.586024 6.452148 6.487956 6.815878 7.622065 8.318246 7.309237 8.325712 1.770220 1.777703 0.000000 5.519630 5.088041 4.343904 6.808199 6.139799 7.677221 7.126660 3.173165 2.144473 2.807961 1.094711 5.561515 4.815720 7.478921 6.763530 5.856962 6.823321 8.135852 8.559032 6.842915 8.025940 3.806295 3.178206 2.633345 0.000000 4.896070 4.464196 3.502684 5.946715 5.281588 6.708120 6.018880 2.606587 2.161822 3.485383 1.095325 5.247656 4.551292 6.767921 5.713304 4.906683 6.155387 7.346806 7.473102 5.531125 6.889598 4.311833 3.807707 3.806350 1.770148 0.000000 5.517152 5.484303 4.341574 6.566830 6.566549 7.620429 7.222912 3.171535 2.144591 2.808923 1.094735 5.581681 5.525207 7.187974 6.262355 6.393346 7.419159 8.249974 8.350771 6.744407 8.196337 3.807660 2.635594 3.177994 1.777514 1.770324 0.000000 2.6345621 0.5433424 0.4965840 -9.88632 -9.88293 -9.88113 -9.87749 -9.87663 -9.87645 -0.82746 -0.73742 -0.71425 -0.67020 -0.62997 -0.62386 -0.57746 -0.54262 -0.52914 -0.47539 -0.45125 -0.42118 -0.40840 -0.38965 -0.38500 -0.38256 -0.37520 -0.35309 -0.34105 -0.33280 -0.33056 -0.31697 -0.31110 -0.29815 -0.28328 -0.26795 -0.25733 -0.23923 -0.22364 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 27 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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|27 H 1S|2S 1.17420 0.81414 0.74274 0.52883 0.90393 0.87265 0.89414 0.11405 0.07470 0.10897 1.17415 0.81415 0.73739 0.51558 0.92025 0.86262 0.91052 0.09670 0.03642 0.14079 1.17418 0.81385 0.74356 0.45261 0.90696 0.87767 0.89024 -0.09011 0.05476 0.13246 1.17423 0.81420 0.72714 0.62105 0.87204 0.90621 0.91268 0.07111 0.17348 0.20699 1.17425 0.81420 0.72824 0.61094 0.87910 0.90416 0.90346 0.10302 0.17954 0.14369 1.17426 0.81425 0.72577 0.60661 0.88545 0.86809 0.92121 0.12902 0.06939 0.21191 1.17425 0.81425 0.72456 0.61429 0.90269 0.87567 0.90041 0.17865 0.07663 0.16601 1.17464 0.81342 0.78306 0.34221 1.00965 0.71581 0.79130 -0.13181 0.23767 0.22608 1.17423 0.81400 0.73462 0.40636 0.90513 0.86647 0.86454 0.02040 -0.02062 0.11160 1.17421 0.81425 0.72947 0.70620 0.91751 0.89588 0.91894 0.23110 0.17688 0.20116 1.17421 0.81424 0.72913 0.71332 0.91107 0.90069 0.92155 0.22565 0.18416 0.20234 0.52479 0.22791 0.52403 0.23344 0.52073 0.27293 0.51751 0.25971 0.51818 0.27136 0.51897 0.27966 0.51933 0.27474 0.52018 0.27559 0.51846 0.26073 0.52015 0.27022 0.51439 0.25662 0.51199 0.26093 0.51390 0.26616 0.51255 0.26643 0.51336 0.24691 0.51411 0.26708 0.3546 0.3924 -0.9768 1.1108 -62.3935 -66.1560 -68.0856 0.3316 -0.4249 -0.3742 3.1515 -0.6109 -2.5406 0.3316 -0.4249 -0.3742 14.2915 0.7689 -0.6141 -0.0934 -1.1945 0.9631 -1.4473 -0.3130 -0.9089 -0.8736 -2506.8863 -484.3554 -236.4980 5.8589 8.7707 -3.0479 -1.1181 4.6727 7.6632 -505.9841 -461.1633 -121.5053 10.5641 3.8841 -2.0710 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 0 132.1177 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.2,8.3,11.3/rA:27CCC3CCCCC2C3CCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5s6;s3;s8;s9;s9;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.567441 0.000000 1.513116 1.507113 0.000000 1.542226 2.696323 2.645582 0.000000 2.678005 1.531949 2.644205 3.099728 0.000000 2.581070 2.960610 3.424205 1.550627 2.544239 0.000000 2.945552 2.564159 3.116984 2.565845 1.548180 1.546507 0.000000 2.713067 2.718883 1.309768 3.622257 3.647899 4.439701 3.975202 0.000000 4.008626 4.021805 2.647471 4.781299 4.826154 5.598528 5.050804 1.337739 0.000000 4.986069 4.997296 3.693552 5.964919 6.004377 6.923723 6.436588 2.505139 1.524232 0.000000 4.959659 4.979486 3.684739 5.357335 5.422303 5.966212 5.302901 2.504658 1.524642 2.585713 0.000000 1.098444 2.271003 2.219235 2.242524 3.568429 3.433423 3.985535 3.271372 4.488401 5.190705 5.617589 0.000000 2.274390 1.099441 2.217438 3.592662 2.227218 3.894029 3.534530 3.284284 4.512508 5.213866 5.650017 2.524807 0.000000 2.172492 3.494868 3.518465 1.106754 3.990480 2.183807 3.506113 4.498775 5.634526 6.695662 6.273446 2.379833 4.210602 0.000000 2.173822 3.327454 2.787863 1.107506 3.713192 2.183283 2.944472 3.394439 4.338547 5.587437 4.694363 2.877933 4.302390 1.774860 0.000000 3.523752 2.171178 3.036480 4.059488 1.107850 3.509124 2.196215 3.737677 4.729406 5.868365 5.220577 4.406092 2.647631 5.020667 4.506589 0.000000 3.238430 2.154993 3.535895 3.596378 1.109694 2.838105 2.173848 4.645574 5.864837 6.964797 6.524910 3.937596 2.466047 4.276699 4.408725 1.782168 0.000000 2.954558 3.186232 4.014581 2.187352 2.724695 1.109221 2.171122 5.179533 6.422907 7.662349 6.929492 3.587677 3.891243 2.434126 3.083614 3.769162 2.566800 0.000000 3.516618 4.026378 4.304290 2.183095 3.506641 1.107216 2.194882 5.165598 6.201603 7.591079 6.349046 4.328931 4.991514 2.580327 2.425767 4.361105 3.790167 1.780866 0.000000 3.141365 2.895655 2.914334 2.771033 2.190294 2.184221 1.108614 3.434936 4.319484 5.788681 4.346715 4.238711 3.947084 3.825795 2.727939 2.496900 3.091423 3.089838 2.575366 0.000000 4.018073 3.506761 4.180898 3.522109 2.180268 2.192178 1.106778 4.974537 5.970565 7.380635 6.065651 5.025033 4.363303 4.350561 3.878906 2.548915 2.456404 2.553083 2.483600 1.781028 0.000000 4.725312 4.728573 3.562614 5.902034 5.922625 6.938691 6.549119 2.646867 2.188739 1.102281 3.536330 4.730638 4.742060 6.538472 5.697009 5.865798 6.775578 7.549328 7.712354 6.066769 7.540307 0.000000 5.562494 5.821628 4.416401 6.396485 6.858880 7.476062 7.133650 3.231006 2.177154 1.108550 2.859460 5.692886 6.101440 7.034997 5.883482 6.806484 7.836634 8.267165 8.047803 6.425622 8.099312 1.792021 0.000000 5.825656 5.595023 4.425339 6.830442 6.461098 7.646703 6.972872 3.235314 2.177556 1.108530 2.856107 6.096685 5.744031 7.632641 6.474106 6.140343 7.419560 8.381723 8.324035 6.294756 7.832265 1.792333 1.781864 0.000000 5.802475 5.578872 4.418003 6.287102 5.903968 6.758978 5.901804 3.235209 2.178104 2.856368 1.108453 6.477188 6.157015 7.251503 5.692007 5.501242 6.993214 7.692479 7.165759 4.947735 6.559219 3.862015 3.221083 2.679857 0.000000 4.678279 4.696802 3.547321 4.818481 4.883138 5.225190 4.518307 2.646323 2.189518 3.536634 1.102550 5.492952 5.521751 5.788426 4.117066 4.719763 5.990582 6.239666 5.499198 3.482011 5.195695 4.366837 3.866075 3.861942 1.792292 0.000000 5.538228 5.806011 4.409069 5.811107 6.335151 6.562564 6.087630 3.230986 2.177880 2.860006 1.108546 6.099874 6.492727 6.618489 5.007517 6.234141 7.432934 7.565416 6.839258 5.108926 6.871983 3.866311 2.687536 3.221394 1.781374 1.792065 0.000000 2.0359109 0.5516144 0.5378108 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4600 LenP2D= 15924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.29D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.725133737877 -427.829534434582 -0.104400696705 -427.984232128416 -0.154697693834 -427.983209266600 0.001022861815 -428.003369187482 -0.020159920882 -428.005166901799 -0.001797714317 -428.005200861277 -0.000033959478 -428.005207424275 -0.000006562998 -428.005208326806 -0.000000902532 -428.005241956340 -0.000033629534 -428.005242186242 -0.000000229902 -428.005242142789 0.000000043453 -428.005242194484 -0.000000051695 -428.005242196257 -0.000000001772 -428.005242196354 -0.000000000098 -428.005242196388 -0.000000000034 -428.005242196390 -0.000000000002 -428.005242196 17 4.267153030409e+02 -2.175634790897e+03 7.295301855940e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39498197e-01 1.54382893e-01 -3.84292013e-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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038783055 0.043906074 0.010508123 -0.018659835 -0.021477498 -0.041524518 0.032355773 -0.015364894 0.015146655 -0.016074419 0.010855467 0.001499768 -0.010988225 -0.006079930 0.001390024 -0.004185763 0.000639597 0.004567156 -0.002930235 -0.002106278 0.001991978 0.021600621 -0.009141412 0.017168418 0.024402855 -0.004441773 0.003454483 -0.004862522 0.000509754 -0.015136171 -0.000707247 -0.000854757 0.015468044 0.007222547 0.003604723 -0.004929386 0.004620116 0.000677744 -0.009881252 -0.002380798 0.007350863 -0.001019812 0.001218235 -0.000125439 0.004907254 0.002873217 -0.007091542 0.001130281 -0.004431578 -0.000492578 -0.006683204 -0.002936104 0.000780821 -0.007229936 -0.006089048 0.002462273 0.004052847 0.002700342 -0.000622100 0.006828660 -0.005761392 -0.004576173 0.000151150 -0.002537706 0.004604152 -0.002449553 0.005056447 0.002501032 0.005259691 0.007825646 -0.000367607 -0.006502773 0.004952455 -0.002328092 -0.005980393 -0.002236782 -0.003835223 0.002438661 0.008736456 0.001012795 0.005373805 0.043906074 0.011754393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -428.067229372655 -428.067255864389 -0.000026491733 -428.067254153440 0.000001710948 -428.067256230276 -0.000002076835 -428.067256283053 -0.000000052777 -428.067256284376 -0.000000001323 -428.067256285002 -0.000000000626 -428.067256285043 -0.000000000040 -428.067256285048 -0.000000000005 -428.067256285 9 4.256210098535e+02 -2.153872877251e+03 7.193518726994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 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 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 -9.908189 -9.907514 -9.906619 -9.904460 -9.895590 -9.890770 -9.889976 -9.886146 -9.885686 -9.885263 -9.884946 -0.789669 -0.723204 -0.702650 -0.663854 -0.626112 -0.616324 -0.571551 -0.537953 -0.530060 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1.325362 1.371292 1.435467 22.356402 22.509905 22.592721 22.600897 22.615012 22.650580 22.655060 22.670796 22.687715 22.725912 22.827528 15.957085 15.957885 15.957957 15.954206 15.951385 15.958333 15.958374 15.958711 15.956665 15.958305 15.956698 1.444538 1.500310 1.409199 1.413198 1.621867 1.361730 1.419075 1.374920 1.554185 1.179858 1.077118 1.111598 1.149267 1.044532 0.942327 0.912289 1.065070 1.191071 1.002262 1.152591 1.207848 1.138319 1.179593 1.157112 1.249942 1.232547 1.222765 1.380921 1.279988 1.308859 1.532647 1.533522 1.155327 1.006987 1.125996 1.002632 1.109497 1.163407 1.003086 1.146497 1.150464 1.064581 1.019104 1.232194 1.179252 0.852654 1.144657 1.137054 1.096970 1.201864 1.254323 1.328032 1.139271 1.245792 1.367591 1.099047 1.177572 1.358881 1.455006 1.304012 1.380371 1.419762 1.518132 1.625070 1.272507 1.379111 1.271874 1.187578 1.510796 1.714817 1.360583 1.451633 2.295673 2.301911 1.757039 1.539357 2.350697 2.449624 2.717268 2.803238 2.015879 1.961729 2.266775 1.518912 1.994813 1.727525 1.839485 1.862440 1.543429 1.732185 2.028654 2.112531 1.834302 3.073274 3.680490 3.024981 2.894765 3.197030 3.090599 3.107483 2.997118 2.989519 2.670325 2.715139 2.680056 2.525908 2.605078 2.591049 2.781178 2.701837 2.705153 2.758390 3.106405 2.613343 3.141420 2.868948 2.579798 2.717386 2.770682 2.785365 57.408023 57.408608 57.397246 57.408373 57.404097 57.397854 57.385083 57.384295 57.364487 57.394109 57.418606 4.256210098535D+02 PT1518.400S 2017-07-12T16:30:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.228355 -0.208571 0.043825 -0.479138 -0.440592 -0.405970 -0.427416 0.037991 0.123283 -0.765596 -0.776370 0.247292 0.242526 0.206332 0.222777 0.210458 0.201364 0.205929 0.204231 0.220808 0.209626 0.228989 0.227079 0.219942 0.221016 0.239730 0.218811 0.00000 -9.89077 -9.88998 -9.88615 -9.88569 -9.88526 -9.88495 -0.78967 -0.72320 -0.70265 -0.66385 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22.65058 22.65506 22.67080 22.68772 22.72591 22.82753 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 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 -9.90819 -9.90751 -9.90662 -9.90446 -9.89559 -9.89077 -9.88998 -9.88615 -9.88569 -9.88526 -9.88495 -0.78967 -0.72320 -0.70265 -0.66385 -0.62611 -0.61632 -0.57155 -0.53795 -0.53006 -0.46624 -0.44392 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0.62282 0.87982 0.85319 0.91661 0.16257 0.05779 0.18563 1.17430 0.81426 0.72327 0.63202 0.91014 0.88043 0.86298 0.18850 0.11739 0.11097 1.17454 0.81361 0.76681 0.34055 0.94362 0.79595 0.79729 0.02435 0.21980 0.20509 1.17436 0.81405 0.74401 0.40411 0.89300 0.82991 0.85662 -0.04151 0.12639 -0.01716 1.17425 0.81429 0.72558 0.72574 0.88531 0.91474 0.91183 0.19479 0.21270 0.21171 1.17425 0.81429 0.72591 0.72590 0.92874 0.90241 0.88040 0.25207 0.19695 0.16988 0.51501 0.24209 0.51454 0.24619 0.51508 0.27837 0.51314 0.27323 0.51298 0.28239 0.51305 0.29221 0.51413 0.28641 0.51521 0.28507 0.51276 0.27759 0.51527 0.28169 0.51017 0.25235 0.50796 0.27572 0.50796 0.27577 0.50791 0.27580 0.51038 0.25551 0.50786 0.27568 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229846 -0.228581 0.050236 -0.434294 -0.395408 -0.391246 -0.414259 -0.081611 0.216216 -0.770936 -0.770795 0.242897 0.239264 0.206552 0.213628 0.204632 0.194740 0.199456 0.199722 0.209659 0.203043 0.237478 0.216317 0.216269 0.216286 0.234113 0.216469 0.00000 -1.36568409e-01 -2.87916544e-02 6.15131135e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3471 -0.0732 0.1564 0.3877 -62.7924 -67.0851 -66.4156 -0.7002 1.2669 -0.7645 2.6386 -1.6541 -0.9846 -0.7002 1.2669 -0.7645 13.7187 -13.6493 23.9667 -3.2775 -6.9763 10.5695 -2.2211 -3.6451 7.2232 -0.7058 -2304.2146 -429.2978 -446.3745 1.1017 6.3607 -9.2266 16.2805 1.5434 18.0407 -457.6912 -467.0201 -149.8249 11.9532 -0.8132 4.3706 0 -428.0672563 3.904E-9 3.715E-5 1.9617483,-1.2297483,-0.7320001,-0.520597,0.9418756,-0.5684045 C01 [X(C11H16)] -0.1365684 -0.0287917 0.0615131 @ -0.000040281 -0.000034536 -0.000149538 -0.000055157 0.000023461 0.000206044 0.000025781 0.000017289 -0.000045824 -0.000058859 0.000034315 0.000028635 0.000041031 -0.000031356 -0.000089050 -0.000038871 0.000041813 0.000023244 0.000005730 0.000007184 0.000012124 0.000055115 -0.000005731 0.000037787 0.000010243 -0.000009164 -0.000003711 0.000021535 0.000008488 -0.000005811 0.000001100 -0.000000069 0.000007118 0.000014297 0.000023181 -0.000020739 0.000008338 0.000013994 -0.000016438 0.000036838 0.000005883 -0.000000251 0.000011636 -0.000043278 0.000021932 -0.000021706 0.000016553 -0.000000633 -0.000043496 0.000013428 -0.000004538 0.000004821 0.000006189 -0.000014276 -0.000003384 0.000004127 0.000003246 0.000001831 0.000000855 0.000019946 -0.000001521 -0.000020212 -0.000002123 0.000003128 0.000000712 -0.000001664 0.000020709 -0.000000221 0.000010471 0.000004855 -0.000015672 -0.000001234 0.000008838 -0.000033459 -0.000008121 -0.000010484 -0.000015551 0.000000844 -0.000002067 -0.000008225 -0.000007440 132.1177 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.2,8.3,11.3/rA:27CCC3CCCCC2C3CCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5s6;s3;s8;s9;s9;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000138290 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.2,8.3,11.3/rA:27CCC3CCCCC2C3CCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5s6;s3;s8;s9;s9;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21910.inp" -scrdir="/scratch/" chk=000138290-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138290 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 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 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| 0.000174 0.000057 0.048350 0.017064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.388192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.8327344999 142 328 142 41 41 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 27 27 27 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 0 132.1177 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.2,8.3,11.3/rA:27CCC3CCCCC2C3CCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5s6;s3;s8;s9;s9;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.567442 0.000000 1.513117 1.507113 0.000000 1.542225 2.696323 2.645582 0.000000 2.678006 1.531949 2.644205 3.099728 0.000000 2.581070 2.960610 3.424205 1.550627 2.544239 0.000000 2.945552 2.564159 3.116985 2.565845 1.548180 1.546507 0.000000 2.713067 2.718882 1.309768 3.622256 3.647899 4.439701 3.975202 0.000000 4.008625 4.021805 2.647471 4.781298 4.826154 5.598527 5.050804 1.337738 0.000000 4.986069 4.997296 3.693551 5.964918 6.004378 6.923722 6.436587 2.505139 1.524232 0.000000 4.959660 4.979486 3.684739 5.357334 5.422303 5.966212 5.302901 2.504659 1.524642 2.585713 0.000000 1.098444 2.271004 2.219236 2.242524 3.568429 3.433422 3.985535 3.271372 4.488400 5.190705 5.617590 0.000000 2.274390 1.099441 2.217438 3.592662 2.227218 3.894029 3.534530 3.284283 4.512508 5.213866 5.650018 2.524807 0.000000 2.172491 3.494869 3.518465 1.106754 3.990479 2.183806 3.506112 4.498775 5.634526 6.695662 6.273446 2.379833 4.210602 0.000000 2.173823 3.327454 2.787864 1.107506 3.713193 2.183282 2.944472 3.394440 4.338546 5.587438 4.694363 2.877933 4.302391 1.774860 0.000000 3.523752 2.171178 3.036480 4.059487 1.107850 3.509123 2.196215 3.737676 4.729405 5.868364 5.220577 4.406091 2.647630 5.020667 4.506589 0.000000 3.238430 2.154993 3.535895 3.596378 1.109694 2.838105 2.173849 4.645573 5.864837 6.964797 6.524911 3.937596 2.466046 4.276699 4.408725 1.782168 0.000000 2.954558 3.186233 4.014582 2.187352 2.724694 1.109221 2.171122 5.179533 6.422907 7.662349 6.929493 3.587677 3.891243 2.434126 3.083614 3.769162 2.566799 0.000000 3.516617 4.026378 4.304290 2.183095 3.506640 1.107216 2.194881 5.165598 6.201603 7.591079 6.349046 4.328931 4.991514 2.580327 2.425767 4.361104 3.790167 1.780865 0.000000 3.141365 2.895655 2.914334 2.771033 2.190294 2.184221 1.108614 3.434935 4.319484 5.788680 4.346715 4.238711 3.947084 3.825794 2.727939 2.496900 3.091424 3.089838 2.575366 0.000000 4.018073 3.506761 4.180898 3.522108 2.180268 2.192178 1.106778 4.974537 5.970565 7.380636 6.065652 5.025033 4.363303 4.350560 3.878906 2.548915 2.456405 2.553082 2.483599 1.781029 0.000000 4.725313 4.728573 3.562614 5.902034 5.922626 6.938691 6.549119 2.646868 2.188740 1.102281 3.536331 4.730638 4.742060 6.538473 5.697010 5.865798 6.775578 7.549328 7.712354 6.066769 7.540307 0.000000 5.562494 5.821627 4.416400 6.396484 6.858880 7.476061 7.133650 3.231006 2.177154 1.108550 2.859460 5.692885 6.101439 7.034996 5.883482 6.806483 7.836634 8.267164 8.047802 6.425621 8.099312 1.792021 0.000000 5.825656 5.595023 4.425339 6.830441 6.461098 7.646702 6.972872 3.235314 2.177556 1.108530 2.856107 6.096684 5.744030 7.632640 6.474105 6.140342 7.419560 8.381723 8.324034 6.294755 7.832265 1.792333 1.781865 0.000000 5.802476 5.578871 4.418003 6.287102 5.903968 6.758978 5.901803 3.235209 2.178105 2.856369 1.108454 6.477188 6.157015 7.251503 5.692007 5.501241 6.993214 7.692479 7.165758 4.947734 6.559219 3.862016 3.221084 2.679856 0.000000 4.678279 4.696802 3.547321 4.818480 4.883138 5.225189 4.518306 2.646324 2.189518 3.536634 1.102550 5.492952 5.521751 5.788426 4.117066 4.719762 5.990582 6.239666 5.499198 3.482010 5.195696 4.366837 3.866075 3.861942 1.792291 0.000000 5.538229 5.806011 4.409069 5.811107 6.335151 6.562563 6.087630 3.230987 2.177880 2.860006 1.108546 6.099874 6.492727 6.618489 5.007518 6.234141 7.432934 7.565417 6.839258 5.108926 6.871984 3.866312 2.687536 3.221393 1.781374 1.792066 0.000000 C11H16 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 0 132.1177 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,1,2,3/E:(1,2)(3,4)(5,6)(9,10)/CRV:7.2,8.3,11.3/rA:27CCC3CCCCC2C3CCHHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s2;s4;s5s6;s3;s8;s9;s9;s1;s2;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0359107 0.5516144 0.5378108 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= 4851 NPrTT= 24150 LenC2= 4600 LenP2D= 15924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.29D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -427.817228230590 -427.898513354797 -0.081285124207 -428.064821920177 -0.166308565380 -428.064257741356 0.000564178821 -428.066671084371 -0.002413343015 -428.067161367307 -0.000490282936 -428.067180268636 -0.000018901329 -428.067182019865 -0.000001751229 -428.067252681094 -0.000070661229 -428.067252816935 -0.000000135841 -428.067252837496 -0.000000020562 -428.067252887956 -0.000000050459 -428.067252896765 -0.000000008809 -428.067252896908 -0.000000000143 -428.067252896960 -0.000000000053 -428.067252896957 0.000000000003 -428.067252897 16 4.256210834774e+02 -2.153873001638e+03 7.193519307643e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016697. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 4.93D-15 1.19D-09 XBig12= 2.90D+02 1.22D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 4.93D-15 1.19D-09 XBig12= 6.15D+01 1.67D+00. 81 vectors produced by pass 2 Test12= 4.93D-15 1.19D-09 XBig12= 1.99D-01 1.03D-01. 81 vectors produced by pass 3 Test12= 4.93D-15 1.19D-09 XBig12= 3.62D-05 8.02D-04. 36 vectors produced by pass 4 Test12= 4.93D-15 1.19D-09 XBig12= 4.50D-09 9.20D-06. 3 vectors produced by pass 5 Test12= 4.93D-15 1.19D-09 XBig12= 4.36D-13 8.13D-08. 1 vectors produced by pass 6 Test12= 4.93D-15 1.19D-09 XBig12= 2.92D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.681 13.522 99.730 -1.612 -0.211 96.532 295.752 48.273 162.734 -5.874 -1.414 155.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT902S 2017-07-12T16:34:12.000+02:00 -9.90818 -9.90751 -9.90662 -9.90447 -9.89559 -9.89076 -9.88997 -9.88614 -9.88568 -9.88526 -9.88495 -0.78967 -0.72320 -0.70265 -0.66385 -0.62611 -0.61633 -0.57155 -0.53795 -0.53006 -0.46624 -0.44392 -0.41825 -0.40463 -0.38616 -0.37950 -0.37470 -0.36900 -0.34536 -0.33356 -0.33215 -0.32679 -0.31802 -0.30702 -0.29629 -0.28885 -0.26776 -0.26302 -0.23498 -0.20580 -0.18095 -0.00347 -0.00104 0.08535 0.09140 0.09863 0.11421 0.11832 0.12507 0.12541 0.13483 0.13751 0.14680 0.15629 0.16350 0.16892 0.17626 0.18113 0.18559 0.18925 0.19581 0.20375 0.21358 0.21553 0.21962 0.22558 0.23175 0.24201 0.25288 0.26019 0.27306 0.29021 0.29467 0.29774 0.30408 0.31145 0.32490 0.32697 0.34234 0.34890 0.35379 0.36719 0.37256 0.39102 0.40025 0.40757 0.42029 0.44326 0.44586 0.44865 0.46319 0.47434 0.48008 0.49089 0.50127 0.53826 0.54465 0.57044 0.59861 0.63632 0.64539 0.71467 0.73502 0.74335 0.85439 0.88676 0.89041 0.92440 0.95542 0.98485 0.99778 1.02179 1.02778 1.04021 1.05291 1.06011 1.09775 1.10107 1.11673 1.12718 1.13564 1.15091 1.16732 1.20066 1.20624 1.22443 1.26246 1.30317 1.32535 1.37129 1.43546 22.35640 22.50991 22.59272 22.60090 22.61501 22.65058 22.65506 22.67080 22.68772 22.72591 22.82753 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 C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229868 -0.228500 0.049923 -0.434241 -0.395192 -0.391256 -0.414345 -0.081322 0.216092 -0.770935 -0.770796 0.242956 0.239244 0.206538 0.213618 0.204597 0.194690 0.199474 0.199731 0.209661 0.203043 0.237479 0.216316 0.216262 0.216278 0.234100 0.216453 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.013088 0.010744 0.049923 -0.014085 0.004095 0.007949 -0.001642 -0.081322 0.216092 -0.100878 -0.103965 0.00000 -1.36133199e-01 6.62005686e-02 -1.68378899e-02 1.74681047e+02 1.35220003e+01 9.97304965e+01 -1.61225654e+00 -2.10502581e-01 9.65324538e+01 -8.5485 -0.0005 0.0003 0.0004 4.9598 20.1392 48.0455 77.3828 98.4267 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 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 45.9561 77.3655 98.3442 114.1688 145.8048 175.0813 176.0536 242.2574 299.3051 311.1780 388.5329 412.2042 426.1629 504.8442 547.0100 556.1068 577.0171 641.2737 744.6815 785.9029 815.3437 830.1261 866.6758 929.1534 932.3155 948.9794 951.5279 974.9448 991.9797 1025.8445 1034.6847 1067.4037 1086.5937 1089.3748 1117.9926 1145.3663 1168.7454 1175.6112 1200.9657 1249.2429 1260.3273 1292.9273 1303.5105 1327.7473 1340.3303 1341.2221 1349.9885 1375.9369 1389.7071 1452.8442 1456.7054 1461.3216 1461.7969 1462.9894 1468.5196 1469.5654 1475.8178 1533.9224 2062.3285 2955.7756 2959.1228 2966.0279 2969.5990 2977.1507 2981.5881 3021.4432 3028.3007 3028.8122 3030.3846 3037.8959 3046.3390 3073.0361 3089.8323 3092.7006 3096.7933 3.3289 2.9595 2.7146 2.8028 1.0234 1.2528 2.0029 2.5649 2.5791 1.8245 3.1255 3.1781 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