Gaussian 09 GINC-KIMIK2123 CBGUSER 000074876 EM64L-G09RevD.01 6-Jun-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 172.13849999999996 0 1 AuxInfo=1/0/N:8,9,10,11,12,14,2,3,4,5,6,13,7,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s6;s1s7;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4085.inp" -scrdir="/scratch/" chk=000074876.chk nprocshared=8 mem=31GB #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 000074876 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 16 12 12 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 1 1 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 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 1.0078250 1.0078250 0 0 0 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 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 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 R32 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 13 3 4 8 5 9 6 10 7 11 7 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 31 32 1.2442 1.3948 1.3948 1.4965 1.3948 1.4965 1.3949 1.4966 1.3948 1.4972 1.3948 1.4969 1.4599 1.0947 1.0946 1.0946 1.0949 1.0957 1.0931 1.0956 1.095 1.093 1.0957 1.0953 1.0927 1.0958 1.0927 1.0953 1.5221 1.0929 1.0936 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 2 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 1 1 7 13 13 13 30 30 31 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 6 13 13 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 14 14 30 31 32 31 32 32 119.9976 120.0119 119.9905 120.0072 119.9894 120.0034 120.0034 119.9749 120.0217 119.9932 119.8437 120.163 119.9934 119.8256 120.181 120.0052 119.9966 119.9982 110.173 112.437 112.436 108.8265 108.8224 103.8987 110.1065 111.3084 113.7758 109.2049 108.0208 104.1788 111.3132 110.1037 113.7753 109.2061 104.1799 108.0171 110.6429 110.1635 114.1497 109.5975 105.3714 106.7048 110.6508 114.1502 110.1705 105.3613 109.595 106.7009 121.2438 118.6687 120.0875 109.2772 110.4972 109.2768 108.7436 110.2903 108.7474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 4 7 7 7 5 5 6 6 1 1 1 7 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 13 13 13 13 13 13 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 5 9 5 9 6 10 6 10 15 16 17 15 16 17 7 11 7 11 18 19 20 18 19 20 7 12 7 12 21 22 23 21 22 23 6 13 6 13 24 25 26 24 25 26 5 13 5 13 27 28 29 27 28 29 1 14 1 14 30 31 32 30 31 32 0.0047 179.97 179.9409 -0.0938 0.0047 -179.9795 -179.9315 0.0844 -90.0246 31.5533 148.4036 89.9115 -148.5106 -31.6603 -0.0142 -179.9455 -179.9795 0.0892 -80.2347 41.0163 158.3481 99.7306 -139.0184 -21.6866 -0.0046 179.9581 179.9796 -0.0578 -41.0491 80.2047 -158.3853 138.9667 -99.7795 21.6305 0.0143 -179.9309 179.9454 0.0002 -51.8759 69.4672 -170.5184 128.1929 -110.464 9.5504 -0.0049 179.9403 -179.9674 -0.0222 51.889 170.5244 -69.4607 -128.1485 -9.5131 110.5018 89.9765 -89.9939 -89.9687 90.0609 -60.3639 -179.9793 60.401 119.6073 -0.0081 -119.6279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6907 LenP2D= 23340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.67D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00036 0.00072 0.00140 0.00203 0.00407 0.00790 0.01445 0.01591 0.01633 0.01727 0.01889 0.01963 0.02038 0.02097 0.02519 0.03676 0.05962 0.06575 0.06911 0.06964 0.07045 0.07072 0.07106 0.07140 0.07215 0.07236 0.07292 0.07326 0.13739 0.14612 0.14959 0.15377 0.15562 0.15897 0.15923 0.15998 0.16011 0.16080 0.16096 0.16126 0.16134 0.16211 0.16308 0.16336 0.16425 0.16536 0.19981 0.23703 0.24398 0.24882 0.25000 0.25207 0.25702 0.27455 0.29175 0.31915 0.32548 0.32604 0.32964 0.33337 0.33361 0.33926 0.34026 0.34077 0.34122 0.34137 0.34160 0.34174 0.34203 0.34225 0.34252 0.34286 0.34294 0.34432 0.34464 0.34558 0.34605 0.35314 0.36111 0.38316 0.39412 0.39911 0.44755 0.45050 0.50280 0.51671 0.54014 0.58646 0.72348 RFO step: Lambda=-3.11418048D-09. 1 2 0.00037431 0.00000016 0.00000015 0.00000003 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 R32 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 A54 A55 A56 A57 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 2.38539 2.69452 2.69452 2.87658 2.69286 2.88022 2.69174 2.87684 2.69174 2.88412 2.69288 2.88047 2.86823 2.09537 2.07934 2.08823 2.09266 2.09023 2.07846 2.08892 2.09523 2.07891 2.09193 2.08955 2.08202 2.09023 2.07926 2.09103 2.88665 2.08261 2.08511 2.09533 2.10402 2.10563 2.07342 2.08821 2.09208 2.10288 2.09801 2.07881 2.10636 2.08155 2.10445 2.09657 2.07205 2.09964 2.11132 2.12178 2.08254 2.07884 1.94171 1.96313 1.94323 1.87266 1.86019 1.87800 1.94455 1.94673 1.95916 1.86591 1.86826 1.87430 1.94273 1.94526 1.96057 1.86121 1.87616 1.87303 1.95622 1.93791 1.95709 1.86952 1.88212 1.85575 1.94453 1.96161 1.93970 1.88590 1.87034 1.85706 2.13521 2.11201 2.03408 1.93072 1.95392 1.88794 1.93173 1.89730 1.85950 0.02289 -3.11234 -3.13528 0.01267 -0.02660 3.11720 3.13127 -0.00812 -1.83472 0.26679 2.37625 1.29058 -2.89110 -0.78163 0.00795 -3.09581 -3.14005 0.03938 -1.11747 0.96619 3.07061 2.03054 -2.16898 -0.06457 -0.00075 -3.12209 3.13861 0.01726 -0.82196 1.25355 -2.92691 2.32185 -1.88583 0.21689 -0.03589 3.09717 3.06803 -0.08209 -1.12610 0.96402 3.03724 2.05366 -2.13940 -0.06619 0.03219 -3.10089 -3.12979 0.02032 0.96587 3.08541 -1.11866 -2.15501 -0.03548 2.04364 1.90924 -1.29779 -1.24068 1.83548 -0.28498 -2.44835 1.79126 2.92111 0.75775 -1.28583 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00010 -0.00014 0.00007 0.00011 0.00005 0.00009 0.00026 0.00024 0.00024 0.00028 0.00026 0.00026 0.00010 0.00003 0.00011 0.00004 -0.00010 -0.00009 -0.00005 -0.00011 -0.00010 -0.00006 -0.00006 -0.00011 -0.00010 -0.00014 -0.00028 -0.00028 -0.00028 -0.00025 -0.00025 -0.00024 -0.00003 0.00002 0.00004 0.00009 -0.00025 -0.00026 -0.00027 -0.00032 -0.00033 -0.00034 0.00019 0.00020 0.00015 0.00015 0.00007 0.00008 0.00009 0.00006 0.00008 0.00009 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00006 0.00002 0.00004 -0.00004 0.00003 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0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00006 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00004 -0.00001 0.00001 -0.00004 0.00009 -0.00005 0.00001 -0.00002 -0.00007 -0.00006 -0.00013 -0.00012 -0.00001 -0.00008 0.00004 -0.00003 -0.00017 -0.00016 -0.00017 -0.00022 -0.00021 -0.00022 0.00011 0.00014 0.00010 0.00013 0.00036 0.00036 0.00037 0.00037 0.00037 0.00038 0.00006 0.00000 0.00013 0.00007 -0.00099 -0.00105 -0.00097 -0.00106 -0.00112 -0.00104 -0.00006 -0.00005 -0.00010 -0.00009 -0.00053 -0.00054 -0.00053 -0.00049 -0.00050 -0.00049 -0.00002 -0.00003 0.00004 0.00003 -0.00020 -0.00023 -0.00023 -0.00026 -0.00029 -0.00029 -0.00007 0.00000 -0.00006 0.00001 0.00036 0.00044 0.00043 0.00029 0.00038 0.00037 2.38539 2.69453 2.69452 2.87657 2.69285 2.88022 2.69174 2.87683 2.69174 2.88412 2.69285 2.88047 2.86826 2.09537 2.07933 2.08824 2.09266 2.09023 2.07846 2.08896 2.09522 2.07890 2.09194 2.08953 2.08203 2.09022 2.07927 2.09103 2.88663 2.08262 2.08512 2.09532 2.10402 2.10565 2.07339 2.08820 2.09208 2.10289 2.09800 2.07877 2.10641 2.08154 2.10445 2.09657 2.07203 2.09968 2.11129 2.12180 2.08251 2.07884 1.94178 1.96312 1.94322 1.87264 1.86016 1.87800 1.94454 1.94675 1.95917 1.86591 1.86825 1.87430 1.94267 1.94529 1.96061 1.86117 1.87616 1.87306 1.95623 1.93789 1.95709 1.86952 1.88211 1.85577 1.94454 1.96161 1.93972 1.88587 1.87035 1.85706 2.13519 2.11204 2.03407 1.93073 1.95388 1.88803 1.93168 1.89731 1.85948 0.02282 -3.11241 -3.13541 0.01255 -0.02661 3.11712 3.13131 -0.00814 -1.83489 0.26663 2.37608 1.29036 -2.89131 -0.78185 0.00805 -3.09567 -3.13995 0.03952 -1.11710 0.96655 3.07098 2.03091 -2.16861 -0.06419 -0.00069 -3.12209 3.13874 0.01733 -0.82295 1.25250 -2.92789 2.32079 -1.88695 0.21585 -0.03595 3.09712 3.06794 -0.08217 -1.12663 0.96348 3.03671 2.05317 -2.13991 -0.06668 0.03217 -3.10092 -3.12975 0.02034 0.96567 3.08517 -1.11889 -2.15527 -0.03577 2.04335 1.90916 -1.29779 -1.24074 1.83549 -0.28462 -2.44790 1.79169 2.92140 0.75812 -1.28547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001956 0.000374 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.954212e-09 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 R32 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 13 3 4 8 5 9 6 10 7 11 7 12 13 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 31 32 1.2623 1.4259 1.4259 1.5222 1.425 1.5241 1.4244 1.5224 1.4244 1.5262 1.425 1.5243 1.5178 1.1088 1.1003 1.105 1.1074 1.1061 1.0999 1.1054 1.1087 1.1001 1.107 1.1057 1.1018 1.1061 1.1003 1.1065 1.5275 1.1021 1.1034 1.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 2 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 5 5 5 24 24 25 6 6 6 27 27 28 1 1 7 13 13 13 30 30 31 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 6 13 13 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 14 14 30 31 32 31 32 32 120.5513 120.6439 118.7981 119.6456 119.8672 120.4862 120.2069 119.1073 120.6857 119.2639 120.5759 120.1247 118.7195 120.3006 120.9696 121.5689 119.3206 119.1087 111.2519 112.4788 111.3389 107.2954 106.5811 107.6014 111.4148 111.5396 112.2515 106.9087 107.0432 107.3896 111.3104 111.455 112.3324 106.6397 107.4958 107.3169 112.0833 111.0338 112.1329 107.1159 107.8373 106.3268 111.4133 112.3919 111.1367 108.054 107.1624 106.4018 122.3383 121.0092 116.5443 110.6222 111.9514 108.1708 110.68 108.7075 106.5418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4 4 8 8 3 3 8 8 3 3 3 4 4 4 2 2 9 9 2 2 2 5 5 5 2 2 10 10 2 2 2 6 6 6 3 3 11 11 3 3 3 7 7 7 4 4 12 12 4 4 4 7 7 7 5 5 6 6 1 1 1 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 13 13 13 13 13 3 3 3 3 4 4 4 4 8 8 8 8 8 8 5 5 5 5 9 9 9 9 9 9 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 11 11 7 7 7 7 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 5 9 5 9 6 10 6 10 15 16 17 15 16 17 7 11 7 11 18 19 20 18 19 20 7 12 7 12 21 22 23 21 22 23 6 13 6 13 24 25 26 24 25 26 5 13 5 13 27 28 29 27 28 29 1 14 1 14 30 31 32 30 31 1.3114 -178.3241 -179.6385 0.726 -1.524 178.6024 179.4086 -0.4651 -105.1218 15.2857 136.1492 73.9448 -165.6477 -44.7842 0.4552 -177.3768 -179.9116 2.2564 -64.0261 55.3588 175.9328 116.3415 -124.2736 -3.6996 -0.0427 -178.8827 179.8289 0.9889 -47.0951 71.8231 -167.6998 133.0319 -108.0499 12.4271 -2.0565 177.4547 175.7854 -4.7033 -64.5206 55.2345 174.021 117.666 -122.5788 -3.7924 1.8443 -177.6679 -179.3238 1.164 55.3403 176.7809 -64.0946 -123.4732 -2.0327 117.0919 109.3911 -74.3579 -71.0855 105.1655 -16.3284 -140.2799 102.6316 167.3672 43.4157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 172.13849999999996 AuxInfo=1/0/N:8,9,10,11,12,14,2,3,4,5,6,13,7,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s6;s1s7;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.008575 0.000000 4.494953 1.394807 0.000000 4.495077 1.394752 2.415800 0.000000 3.231745 2.415982 1.394828 2.789699 0.000000 3.231715 2.415978 2.789642 1.394931 2.416000 0.000000 2.358710 2.789661 2.415841 2.415935 1.394841 1.394843 0.000000 6.478408 1.496521 2.504629 2.504313 3.786744 3.786592 4.286181 0.000000 5.644214 2.504304 1.496473 3.786365 2.504498 4.286115 3.786547 2.891333 0.000000 5.644629 2.504145 3.786331 1.496553 4.286252 2.504888 3.786857 2.890506 5.007400 0.000000 3.412715 3.785990 2.503131 4.286907 1.497212 3.788680 2.507166 5.006646 2.888209 5.783459 0.000000 3.413125 3.785546 4.286546 2.502725 3.788540 1.496909 2.507128 5.005912 5.783018 2.888206 5.013400 0.000000 1.244211 4.249527 3.751812 3.751927 2.472420 2.472443 1.459867 5.746047 4.976228 4.976648 2.877149 2.877437 0.000000 2.383693 5.183393 4.670902 4.671360 3.423676 3.424244 2.583795 6.642113 5.800400 5.801463 3.570623 3.571888 1.522113 0.000000 6.766975 2.137245 3.021459 3.020327 4.271538 4.270750 4.774945 1.094688 3.264422 3.261913 5.434551 5.432863 6.208237 7.274917 0.000000 7.045571 2.165184 2.687372 3.374445 4.056494 4.541050 4.811892 1.094566 2.539011 3.883031 5.056382 5.848573 6.246847 7.026434 1.780379 0.000000 7.045652 2.165204 3.374357 2.687378 4.540823 4.056499 4.811748 1.094608 3.883200 2.538913 5.848782 5.055873 6.246681 7.026116 1.780367 1.723901 0.000000 6.305781 2.949656 2.136561 4.220678 3.089155 4.774287 4.319420 3.126933 1.094944 5.353617 3.391169 6.244363 5.484013 6.066763 3.728719 2.469475 3.943351 0.000000 6.324255 2.712558 2.152115 4.066225 3.328925 4.794306 4.500899 2.617471 1.095678 5.086302 3.813749 6.264346 5.762874 6.721575 2.668124 2.233840 3.672420 1.785691 0.000000 5.542868 3.412641 2.180181 4.576163 2.674974 4.831643 4.055990 3.934881 1.093077 5.894804 2.480660 6.304399 5.016787 5.841827 4.178886 3.604041 4.953974 1.770380 1.726864 0.000000 6.324228 2.712557 4.066215 2.152181 4.794314 3.329008 4.500946 2.616994 5.086482 1.095594 6.264645 3.813407 5.762946 6.722277 2.665394 3.672295 2.235042 5.496513 4.926900 5.999704 0.000000 6.306510 2.949230 4.220467 2.136603 4.774394 3.089837 4.319921 3.125543 5.353297 1.094955 6.244847 3.391633 5.484752 6.068269 3.725758 3.943011 2.468059 5.484001 5.495799 6.315117 1.785644 0.000000 5.543476 3.412570 4.576222 2.180214 4.831883 2.675285 4.056337 3.934205 5.894914 1.093035 6.304881 2.480665 5.017265 5.842992 4.176580 4.953809 3.604062 6.315388 5.999808 6.701001 1.726777 1.770313 0.000000 4.392602 4.095123 2.761803 4.783735 2.144539 4.456098 3.273221 5.141696 2.735203 6.253498 1.095748 5.732403 3.708178 4.079823 5.682817 4.966314 5.962142 2.907494 3.767936 2.281105 6.731496 6.564299 6.893704 0.000000 3.720918 4.166986 2.871854 4.775375 2.138227 4.373679 3.164261 5.264998 2.970954 6.245008 1.095344 5.604242 3.516610 4.423162 5.487670 5.316189 6.216985 3.689412 3.682899 2.283951 6.576433 6.830715 6.752505 1.790413 0.000000 2.873803 4.595886 3.434936 4.839526 2.185042 4.049319 2.659638 5.922370 3.968287 6.311874 1.092735 5.031178 2.434340 2.884523 6.378874 6.039539 6.690783 4.398797 4.901622 3.548933 6.908562 6.762996 6.695893 1.740551 1.755544 0.000000 4.392805 4.094684 4.783285 2.761483 4.455748 2.144373 3.273014 5.140948 6.252960 2.735498 5.732202 1.095751 3.708185 4.080805 5.681001 5.962136 4.965658 6.563709 6.731076 6.893159 3.768063 2.908271 2.281313 6.314800 6.422955 5.779888 0.000000 2.874186 4.595576 4.839301 3.434634 4.049305 2.184759 2.659648 5.921812 6.311523 3.968320 5.031230 1.092711 2.434699 2.886179 6.377484 6.690790 6.039056 6.762543 6.908380 6.695521 4.901264 4.399401 3.548854 5.780243 5.662970 4.810900 1.740416 0.000000 3.721816 4.166605 4.775221 2.871434 4.373885 2.138048 3.164538 5.264183 6.244832 2.970572 5.604599 1.095343 3.517257 4.424644 5.485715 6.216513 5.315855 6.830501 6.576417 6.752254 3.682112 3.689398 2.283647 6.423408 6.025801 5.663344 1.790386 1.755480 0.000000 2.700333 5.869086 5.134340 5.540731 3.811890 4.343802 3.283996 7.318356 6.065876 6.766902 3.507413 4.615787 2.147020 1.092916 7.934084 7.597765 7.798311 6.311633 7.039469 5.922180 7.642143 7.049438 6.863512 3.922280 4.297878 2.588217 5.169255 3.916583 5.412572 0.000000 3.276807 4.830341 4.387342 4.387962 3.329805 3.330635 2.647706 6.205556 5.480521 5.481856 3.626310 3.627803 2.162999 1.093610 6.966470 6.502875 6.502418 5.568932 6.442170 5.652701 6.443193 5.570739 5.654091 3.897079 4.628268 3.151999 3.898380 3.153869 4.629843 1.777240 0.000000 2.700560 5.869295 5.540461 5.135028 4.343419 3.812642 3.284115 7.318529 6.766049 6.067287 4.614682 3.509096 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0.000000 1.262296 4.343794 3.845471 3.839206 2.539700 2.537467 1.517804 5.865564 5.099641 5.098164 2.935652 2.947925 0.000000 2.431778 5.183401 4.585828 4.773323 3.300435 3.561044 2.590248 6.657482 5.685892 6.002115 3.365238 3.861258 1.527550 0.000000 6.981858 2.184088 3.203376 2.955066 4.448303 4.276669 4.863893 1.108823 3.541773 3.048056 5.686358 5.410355 6.363127 7.334089 0.000000 7.232652 2.192876 2.694370 3.460132 4.108677 4.651984 4.885617 1.100338 2.497763 3.975562 5.134460 5.998193 6.376366 7.050525 1.779238 0.000000 7.166609 2.182308 3.378439 2.759250 4.570556 4.134810 4.849151 1.105045 3.873957 2.657314 5.905125 5.177233 6.331730 7.007157 1.774809 1.779675 0.000000 6.725996 2.904668 2.186740 4.252701 3.274799 4.909908 4.494324 2.974877 1.107386 5.338030 3.706542 6.407784 5.744852 6.124705 3.748487 2.248678 3.673796 0.000000 6.533759 2.848238 2.187326 4.199276 3.320986 4.896050 4.528579 2.868474 1.106101 5.251429 3.765971 6.393736 5.817405 6.581089 3.125803 2.334927 3.900559 1.778277 0.000000 5.901401 3.478870 2.191423 4.665250 2.672829 4.920504 4.092265 4.051848 1.099872 6.004735 2.470574 6.420515 5.083112 5.559092 4.589737 3.578913 4.958316 1.774819 1.777741 0.000000 6.322293 2.778141 4.148053 2.182350 4.875335 3.363123 4.550749 2.687439 5.185584 1.105411 6.364725 3.858522 5.861707 6.886197 2.443470 3.775976 2.526566 5.464614 5.108990 6.156961 0.000000 6.379665 2.947396 4.279905 2.186699 4.895585 3.224401 4.453186 3.020864 5.399635 1.108746 6.406831 3.587323 5.683732 6.361563 3.383493 3.995119 2.388916 5.420012 5.637980 6.357196 1.775716 0.000000 5.476483 3.464486 4.657468 2.191017 4.913592 2.686234 4.101570 3.980124 5.998764 1.100110 6.408981 2.494513 5.102312 6.042101 4.036185 5.060295 3.744220 6.320561 6.180987 6.836491 1.778586 1.779238 0.000000 4.566897 4.276816 2.930685 4.934653 2.196615 4.547719 3.287069 5.394309 2.996940 6.435733 1.107000 5.812638 3.645441 3.654146 6.096240 5.229066 6.101797 3.443285 3.942212 2.344025 6.937618 6.779911 7.026848 0.000000 4.274670 4.194112 2.852709 4.866941 2.182519 4.519057 3.303213 5.292483 2.889637 6.353602 1.105741 5.801563 3.744126 4.364528 5.693612 5.210675 6.207586 3.787207 3.420555 2.198039 6.647000 6.945227 6.900808 1.780057 0.000000 3.030181 4.654282 3.485084 4.892862 2.193222 4.085697 2.665624 6.021565 4.065757 6.392333 1.101758 5.079610 2.429617 2.760519 6.551011 6.138052 6.752444 4.789693 4.820880 3.551610 6.938834 6.946473 6.737187 1.785080 1.766771 0.000000 4.164805 4.204076 4.902359 2.852688 4.551077 2.185858 3.320280 5.260203 6.401186 2.881163 5.842189 1.106100 3.736513 4.330501 5.662831 6.182466 5.109944 6.728291 6.922548 6.990131 3.896840 3.184046 2.317776 6.393734 6.605190 5.859434 0.000000 2.527007 4.662988 4.916858 3.483172 4.107179 2.193598 2.684805 6.004221 6.418419 4.062130 5.094354 1.100298 2.449051 3.252258 6.359904 6.835064 6.153792 6.958268 6.978965 6.762835 4.940191 4.641609 3.576370 5.795794 5.829563 4.819000 1.785628 0.000000 3.650000 4.249221 4.903761 2.906628 4.514928 2.182707 3.280872 5.333823 6.397939 2.982836 5.761363 1.106524 3.680606 4.786409 5.426951 6.318383 5.443756 6.973433 6.709856 6.947517 3.645601 3.787509 2.261890 6.562824 6.289434 5.728022 1.780496 1.767097 0.000000 2.583982 6.214977 5.549172 5.786080 4.192881 4.506151 3.517041 7.705698 6.577196 6.993317 3.977710 4.625707 2.175733 1.102069 8.341962 8.087009 8.089386 7.064138 7.453061 6.328552 7.864792 7.396146 6.949218 4.264066 4.875774 3.132914 5.133128 3.830584 5.459602 0.000000 3.260506 5.007074 4.219540 4.883581 3.014751 3.896179 2.779893 6.406644 5.107006 6.211103 2.845068 4.521458 2.193404 1.103393 7.178735 6.638016 6.785976 5.438075 6.089866 4.887015 7.058896 6.477204 6.435035 2.832033 3.913882 2.418334 4.927893 4.110296 5.488210 1.814083 0.000000 3.024501 5.296998 4.955397 4.698007 3.848624 3.512334 2.942794 6.710876 6.158170 5.734691 4.219928 3.535045 2.149243 1.108802 7.434830 7.184078 6.887547 6.472550 7.067971 6.187668 6.719293 5.959493 5.689370 4.432200 5.261311 3.775533 3.740379 2.937223 4.553744 1.796626 1.773015 0.000000 0.9157439 0.5841123 0.3859911 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6877 LenP2D= 23153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.17D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.237132091981 -580.371242502513 -0.134110410532 -580.500422782302 -0.129180279789 -579.481266904728 1.019155877573 -580.491279805867 -1.010012901139 -580.607210527052 -0.115930721185 -580.608216192630 -0.001005665578 -580.608583703879 -0.000367511249 -580.608634367353 -0.000050663474 -580.608635852795 -0.000001485442 -580.608582117806 0.000053734989 -580.608582422639 -0.000000304833 -580.608582297351 0.000000125288 -580.608582505641 -0.000000208289 -580.608582511746 -0.000000006105 -580.608582511972 -0.000000000226 -580.608582511973 0.000000000000 -580.608582512015 -0.000000000042 -580.608582512020 -0.000000000005 -580.608582512 19 5.786195536511e+02 -3.172800254858e+03 1.102303558923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.28465965e-01 2.54834138e-04 9.78764816e-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 30 31 32 8 6 6 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 1 1 -0.014697463 -0.000030776 -0.027261085 0.011119004 0.000022260 0.003202846 0.002712668 0.010592050 -0.002639251 0.002666709 -0.010593262 -0.002679310 -0.011008989 0.009861580 0.000478211 -0.010802840 -0.009778917 0.000524225 0.015213319 -0.000044162 0.005600401 0.008598056 0.000025871 0.008897965 0.004571586 0.007850772 -0.007077474 0.004470027 -0.007820617 -0.007014007 -0.005222910 0.007001525 0.003675609 -0.005343071 -0.007133797 0.003659308 -0.020677905 0.000049017 0.010297781 0.013627836 -0.000010793 0.005400189 0.006796059 -0.000005663 -0.006224570 0.001243349 0.007175535 -0.001381608 0.001232214 -0.007161159 -0.001374756 0.005358674 0.004637775 0.006048555 0.007403665 -0.001216030 0.000559285 -0.006101672 0.003371374 0.001252235 0.007444251 0.001239530 0.000522528 0.005368216 -0.004626898 0.006040484 -0.006116212 -0.003398171 0.001245783 0.003394607 0.007016691 0.001502628 0.000512714 0.006979583 -0.004217899 -0.006516916 -0.003717022 -0.001378682 0.003413823 -0.007009438 0.001505866 -0.006550923 0.003714311 -0.001384315 0.000519628 -0.006984206 -0.004214899 -0.007337607 0.003487712 -0.000153546 0.002044398 -0.000002093 0.006730298 -0.007334294 -0.003492583 -0.000142796 0.027261085 0.006867777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.624276887626 -580.624325833577 -0.000048945952 -580.624332589599 -0.000006756022 -580.624332925644 -0.000000336045 -580.624332918588 0.000000007055 -580.624333024722 -0.000000106134 -580.624333041094 -0.000000016372 -580.624333041614 -0.000000000520 -580.624333041753 -0.000000000139 -580.624333041774 -0.000000000021 -580.624333041777 -0.000000000004 -580.624333042 11 5.775563351585e+02 -3.139777473522e+03 1.086412731982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200210. IVT= 114006 IEndB= 114006 NGot= 4160749568 MDV= 4039321887 LenX= 4039321887 LenY= 4039290470 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2.651426 2.858110 2.813922 2.712874 2.879482 2.856379 2.769694 2.886209 2.765829 2.686593 3.258669 2.740126 2.671088 2.758782 5.182033 57.415875 57.411275 57.409624 57.405658 57.391305 57.396175 57.393322 57.397564 57.393172 57.392468 57.400172 57.398890 57.394815 105.842836 5.775563351585D+02 PT8907.600S Tue Jun 6 12:19:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C 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 H H -0.178398 0.192490 0.196469 0.196623 0.147032 0.147035 0.014525 -0.877269 -0.880775 -0.880797 -0.850386 -0.850480 -0.029422 -0.736623 0.246629 0.245477 0.245443 0.242104 0.240913 0.254058 0.240987 0.242093 0.254084 0.231527 0.245740 0.243427 0.231548 0.243436 0.245717 0.249204 0.238386 0.249201 0.00000 -9.90633 -9.90485 -9.90392 -9.89638 -9.89239 -9.88995 -9.88952 -9.88845 -9.88547 -0.94691 -0.78505 -0.72188 -0.71851 -0.67242 -0.65676 -0.64496 -0.63065 -0.60183 -0.57577 -0.53193 -0.49559 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75281 -9.98901 -9.91156 -9.91076 -9.90661 -9.90633 -9.90485 -9.90392 -9.89638 -9.89239 -9.88995 -9.88952 -9.88845 -9.88547 -0.94691 -0.78505 -0.72188 -0.71851 -0.67242 -0.65676 -0.64496 -0.63065 -0.60183 -0.57577 -0.53193 -0.49559 -0.46548 -0.45288 -0.41670 -0.39539 -0.39186 -0.38904 -0.37742 -0.37317 -0.37089 -0.36210 -0.35853 -0.35570 -0.35173 -0.34585 -0.34534 -0.33715 -0.33358 -0.32689 -0.31887 -0.30263 -0.29135 -0.28386 -0.28117 -0.20541 -0.19768 -0.19244 -0.06879 -0.02556 -0.02371 0.07542 0.08361 0.08701 0.09203 0.10339 0.11297 0.11683 0.12530 0.12809 0.13022 0.13752 0.14072 0.14372 0.15171 0.15719 0.16544 0.16779 0.17385 0.17969 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13256 0.85911 0.97719 0.88122 1.27055 0.95279 1.13609 0.36698 0.33712 0.28613 1.17439 0.81383 0.74975 0.44451 0.88896 0.91897 0.77181 -0.07658 -0.08700 0.20764 1.17438 0.81385 0.74729 0.45032 0.90777 0.89495 0.77982 -0.06814 -0.10146 0.22205 1.17437 0.81384 0.74808 0.44686 0.90835 0.89583 0.77988 -0.08503 -0.10474 0.21401 1.17438 0.81384 0.74874 0.43870 0.90964 0.89050 0.77750 -0.07939 -0.03400 0.23153 1.17439 0.81383 0.74992 0.44235 0.90993 0.89362 0.77127 -0.08823 -0.04200 0.22677 1.17433 0.81379 0.74766 0.46157 0.88183 0.91985 0.80961 -0.06609 -0.01304 0.23052 1.17418 0.81427 0.71978 0.74750 0.87833 0.93936 0.91705 0.16788 0.24695 0.24897 1.17418 0.81427 0.71979 0.74329 0.92326 0.89305 0.91781 0.25529 0.20269 0.23034 1.17418 0.81428 0.71990 0.74695 0.92244 0.89532 0.91654 0.23183 0.19247 0.24368 1.17418 0.81426 0.72020 0.74271 0.91793 0.89319 0.92108 0.25732 0.19607 0.22130 1.17417 0.81427 0.72029 0.73565 0.92648 0.88791 0.92063 0.25646 0.19238 0.21409 1.17468 0.81368 0.78851 0.44791 0.91898 0.65460 0.86108 0.11753 0.19883 0.02254 1.17422 0.81424 0.72925 0.70676 0.92745 0.91962 0.88341 0.21863 0.21763 0.16726 0.50720 0.25489 0.51438 0.23775 0.51049 0.25786 0.50880 0.25701 0.50925 0.25425 0.51522 0.23172 0.51020 0.25769 0.50781 0.25873 0.51431 0.23281 0.50912 0.26061 0.50878 0.25143 0.51446 0.23568 0.50985 0.26424 0.51303 0.23458 0.50803 0.25241 0.50600 0.24146 0.50768 0.23851 0.50137 0.25760 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 30 31 32 O C C 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 H H -0.199757 0.193728 0.179160 0.208555 0.128567 0.148145 0.039980 -0.854265 -0.873971 -0.857577 -0.858237 -0.842328 0.001663 -0.758467 0.237905 0.247873 0.231650 0.234197 0.236507 0.253064 0.232103 0.233467 0.252872 0.230276 0.239785 0.249859 0.225914 0.252382 0.239563 0.252546 0.253812 0.241030 0.00000 1.03575808e+00 2.37904516e-01 9.56921050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6326 0.6047 2.4323 3.6349 -86.8287 -77.0438 -88.8639 -2.2774 -8.2664 -0.5781 -2.5832 7.2017 -4.6185 -2.2774 -8.2664 -0.5781 29.7469 6.1268 -5.4653 -1.5930 9.3728 22.9258 4.3828 2.5173 -3.5731 2.8663 -2355.3993 -1508.9419 -257.2022 -19.2325 -71.7883 10.5440 -35.3614 6.7009 -39.6884 -630.5821 -439.8387 -288.5142 -22.0414 8.3309 -0.7965 0 -580.624333 3.568E-9 4.707E-6 -1.9205733,5.3542923,-3.433719,-1.6931755,-6.1458772,-0.4298313 C01 [X(C13H18O1)] 1.0357581 0.2379045 0.956921 @ 0.000003510 -0.000002068 -0.000004703 -0.000001739 -0.000000615 0.000002282 -0.000007133 0.000003664 -0.000000012 0.000001543 0.000000407 -0.000002586 0.000001480 0.000001863 0.000002826 -0.000006786 0.000009116 0.000001981 0.000015154 -0.000018986 0.000000218 -0.000001526 -0.000003778 -0.000009040 0.000000380 -0.000003655 -0.000005009 -0.000005840 0.000000562 0.000002479 0.000000488 0.000000097 -0.000006445 0.000002089 0.000004608 0.000000009 -0.000012917 0.000007289 0.000012161 0.000013188 -0.000014485 -0.000006352 0.000005326 0.000004416 0.000004979 -0.000001785 0.000001604 -0.000001430 0.000000346 0.000000037 -0.000000427 0.000000833 -0.000000510 0.000001920 -0.000002951 0.000001266 0.000000645 -0.000000803 0.000001732 -0.000001958 0.000002383 0.000002177 -0.000002362 0.000003190 -0.000000064 -0.000000540 0.000002548 -0.000001070 0.000001813 -0.000001367 -0.000000096 0.000001109 0.000001062 -0.000001430 0.000001630 0.000000028 0.000001523 -0.000000991 -0.000000483 0.000001115 -0.000000540 -0.000001266 -0.000000699 0.000002082 -0.000001362 -0.000001907 -0.000000059 -0.000003188 0.000001990 0.000002411 -0.000001654 0.000001372 0.000000377 -0.000002749 0.000004526 0.000003531 172.13849999999996 AuxInfo=1/0/N:8,9,10,11,12,14,2,3,4,5,6,13,7,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s6;s1s7;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000074876 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:8,9,10,11,12,14,2,3,4,5,6,13,7,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s6;s1s7;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21867.inp" -scrdir="/scratch/" chk=000074876-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 000074876 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 16 12 12 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 1 1 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 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 1.0078250 1.0078250 0 0 0 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 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 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| 0.000142 0.000031 0.037847 0.009319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.066137e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.1840846951 176 408 176 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 0 0 172.13849999999996 AuxInfo=1/0/N:8,9,10,11,12,14,2,3,4,5,6,13,7,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s6;s1s7;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150532 0.000000 4.720773 1.425878 0.000000 4.526493 1.425876 2.476523 0.000000 3.451765 2.464514 1.425001 2.855678 0.000000 3.187027 2.470987 2.867506 1.424408 2.486942 0.000000 2.438612 2.826603 2.458456 2.451595 1.424407 1.425011 0.000000 6.650884 1.522219 2.561814 2.537999 3.865384 3.853457 4.348612 0.000000 5.957087 2.553560 1.524147 3.868527 2.560744 4.391498 3.861581 2.960837 0.000000 5.649103 2.542152 3.860261 1.522355 4.377740 2.561202 3.857112 2.899734 5.093164 0.000000 3.708313 3.868349 2.563696 4.380597 1.526208 3.877628 2.557416 5.124968 2.975047 5.902340 0.000000 3.227266 3.868635 4.391769 2.557978 3.884030 1.524278 2.567010 5.094224 5.915769 2.970457 5.121214 0.000000 1.262295 4.343794 3.845471 3.839206 2.539700 2.537467 1.517804 5.865565 5.099642 5.098163 2.935653 2.947925 0.000000 2.431777 5.183401 4.585828 4.773323 3.300434 3.561043 2.590248 6.657482 5.685892 6.002114 3.365238 3.861258 1.527549 0.000000 6.981858 2.184088 3.203376 2.955066 4.448303 4.276669 4.863893 1.108822 3.541772 3.048057 5.686358 5.410355 6.363127 7.334089 0.000000 7.232651 2.192876 2.694370 3.460132 4.108678 4.651984 4.885617 1.100337 2.497763 3.975562 5.134460 5.998193 6.376366 7.050525 1.779237 0.000000 7.166609 2.182308 3.378439 2.759251 4.570557 4.134810 4.849151 1.105045 3.873957 2.657315 5.905125 5.177233 6.331730 7.007157 1.774808 1.779674 0.000000 6.725996 2.904668 2.186740 4.252701 3.274800 4.909908 4.494324 2.974877 1.107386 5.338030 3.706542 6.407784 5.744853 6.124705 3.748487 2.248678 3.673795 0.000000 6.533759 2.848238 2.187326 4.199276 3.320986 4.896049 4.528580 2.868474 1.106102 5.251429 3.765972 6.393736 5.817406 6.581089 3.125802 2.334927 3.900559 1.778277 0.000000 5.901400 3.478870 2.191422 4.665250 2.672829 4.920504 4.092265 4.051847 1.099872 6.004735 2.470573 6.420514 5.083111 5.559091 4.589737 3.578913 4.958316 1.774819 1.777742 0.000000 6.322293 2.778141 4.148053 2.182350 4.875335 3.363124 4.550749 2.687439 5.185584 1.105412 6.364726 3.858523 5.861708 6.886197 2.443470 3.775976 2.526566 5.464614 5.108990 6.156961 0.000000 6.379665 2.947395 4.279905 2.186699 4.895585 3.224401 4.453186 3.020864 5.399635 1.108746 6.406831 3.587323 5.683733 6.361563 3.383493 3.995118 2.388916 5.420011 5.637979 6.357195 1.775716 0.000000 5.476483 3.464486 4.657468 2.191018 4.913593 2.686234 4.101570 3.980125 5.998764 1.100110 6.408982 2.494513 5.102312 6.042102 4.036185 5.060295 3.744221 6.320562 6.180987 6.836490 1.778586 1.779239 0.000000 4.566897 4.276815 2.930685 4.934653 2.196615 4.547719 3.287069 5.394308 2.996940 6.435733 1.106999 5.812637 3.645442 3.654146 6.096239 5.229065 6.101796 3.443284 3.942212 2.344025 6.937618 6.779911 7.026848 0.000000 4.274670 4.194112 2.852709 4.866941 2.182519 4.519057 3.303213 5.292483 2.889636 6.353602 1.105741 5.801564 3.744127 4.364529 5.693612 5.210675 6.207586 3.787206 3.420555 2.198038 6.647001 6.945228 6.900809 1.780057 0.000000 3.030180 4.654283 3.485084 4.892863 2.193222 4.085697 2.665624 6.021566 4.065757 6.392333 1.101759 5.079610 2.429618 2.760519 6.551011 6.138053 6.752445 4.789694 4.820880 3.551609 6.938834 6.946474 6.737187 1.785081 1.766771 0.000000 4.164805 4.204076 4.902359 2.852688 4.551077 2.185858 3.320280 5.260203 6.401186 2.881162 5.842189 1.106100 3.736513 4.330501 5.662832 6.182466 5.109944 6.728291 6.922548 6.990131 3.896840 3.184046 2.317776 6.393734 6.605191 5.859434 0.000000 2.527007 4.662988 4.916858 3.483172 4.107179 2.193598 2.684804 6.004221 6.418418 4.062129 5.094354 1.100298 2.449050 3.252258 6.359904 6.835064 6.153792 6.958268 6.978965 6.762834 4.940192 4.641610 3.576370 5.795793 5.829563 4.819000 1.785629 0.000000 3.650000 4.249221 4.903761 2.906628 4.514927 2.182707 3.280872 5.333823 6.397938 2.982836 5.761363 1.106525 3.680606 4.786408 5.426951 6.318383 5.443756 6.973433 6.709856 6.947517 3.645601 3.787509 2.261890 6.562823 6.289434 5.728022 1.780496 1.767096 0.000000 2.583982 6.214976 5.549172 5.786080 4.192881 4.506152 3.517041 7.705698 6.577195 6.993317 3.977710 4.625707 2.175733 1.102069 8.341962 8.087009 8.089386 7.064138 7.453061 6.328551 7.864792 7.396147 6.949218 4.264066 4.875774 3.132914 5.133128 3.830584 5.459602 0.000000 3.260506 5.007073 4.219540 4.883581 3.014751 3.896178 2.779893 6.406643 5.107005 6.211102 2.845067 4.521458 2.193405 1.103394 7.178734 6.638015 6.785976 5.438074 6.089865 4.887014 7.058896 6.477204 6.435035 2.832032 3.913882 2.418334 4.927893 4.110296 5.488210 1.814083 0.000000 3.024501 5.296998 4.955397 4.698007 3.848624 3.512334 2.942794 6.710877 6.158170 5.734691 4.219929 3.535044 2.149243 1.108802 7.434830 7.184078 6.887548 6.472551 7.067971 6.187667 6.719293 5.959494 5.689370 4.432200 5.261311 3.775533 3.740378 2.937222 4.553743 1.796626 1.773015 0.000000 C13H18O 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 0 0 0 172.13849999999996 AuxInfo=1/0/N:8,9,10,11,12,14,2,3,4,5,6,13,7,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:32O1C3C3C3C3C3C3CCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s5;s6;s1s7;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9157439 0.5841123 0.3859911 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= 7260 NPrTT= 36394 LenC2= 6877 LenP2D= 23153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.17D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.276967629069 -580.400402810570 -0.123435181501 -580.499545773660 -0.099142963090 -579.756381951467 0.743163822193 -580.552505430293 -0.796123478826 -580.621708929689 -0.069203499396 -580.624015022996 -0.002306093308 -580.624346809637 -0.000331786641 -580.624389152245 -0.000042342608 -580.624390550355 -0.000001398110 -580.624312552814 0.000077997541 -580.624312804973 -0.000000252159 -580.624312766583 0.000000038390 -580.624312994859 -0.000000228275 -580.624313010185 -0.000000015327 -580.624313011061 -0.000000000875 -580.624313011177 -0.000000000117 -580.624313011176 0.000000000001 -580.624313011177 0.000000000000 -580.624313011 19 5.775564089643e+02 -3.139777653511e+03 1.086412846840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 402653184 MDV= 281225559 LenX= 281225559 LenY= 281194142 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095541. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.51D-15 1.01D-09 XBig12= 2.87D+02 9.04D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 7.71D+01 1.92D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 1.22D-01 4.16D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 2.55D-05 4.85D-04. 49 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 2.43D-09 7.05D-06. 3 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 2.72D-13 4.98D-08. 3 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 4.73D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 439 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.387 0.241 161.494 2.081 0.685 95.085 303.885 4.670 285.883 18.849 5.820 171.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1704.600S Tue Jun 6 12:27:37 2017 -18.75282 -9.98901 -9.91156 -9.91075 -9.90661 -9.90632 -9.90485 -9.90392 -9.89638 -9.89239 -9.88995 -9.88952 -9.88844 -9.88547 -0.94691 -0.78505 -0.72188 -0.71851 -0.67242 -0.65676 -0.64496 -0.63065 -0.60183 -0.57576 -0.53192 -0.49559 -0.46548 -0.45288 -0.41670 -0.39539 -0.39186 -0.38904 -0.37741 -0.37317 -0.37088 -0.36210 -0.35853 -0.35570 -0.35173 -0.34585 -0.34534 -0.33715 -0.33358 -0.32689 -0.31887 -0.30263 -0.29135 -0.28386 -0.28117 -0.20541 -0.19768 -0.19244 -0.06878 -0.02556 -0.02371 0.07542 0.08361 0.08702 0.09203 0.10339 0.11298 0.11683 0.12530 0.12809 0.13022 0.13752 0.14072 0.14373 0.15172 0.15719 0.16544 0.16779 0.17385 0.17969 0.18479 0.18886 0.19167 0.20240 0.21035 0.22130 0.23458 0.23928 0.25079 0.26005 0.26588 0.27412 0.27792 0.28303 0.29500 0.30382 0.30656 0.31060 0.32520 0.32654 0.33402 0.34732 0.34996 0.35963 0.37260 0.38830 0.39407 0.41142 0.41649 0.42262 0.43001 0.43934 0.44120 0.45291 0.45930 0.46933 0.48999 0.49511 0.49799 0.50452 0.52021 0.53533 0.55771 0.57845 0.58242 0.62645 0.63226 0.67022 0.67528 0.73068 0.77557 0.78006 0.79712 0.81670 0.85059 0.87341 0.87940 0.90387 0.91784 0.96340 0.97810 0.98398 1.00039 1.01537 1.02434 1.05832 1.08035 1.09005 1.09522 1.10535 1.12095 1.12788 1.14997 1.16471 1.16566 1.18081 1.19720 1.21109 1.21937 1.22850 1.23685 1.26075 1.33702 1.35213 1.36460 1.37716 1.42376 1.70499 22.31973 22.54980 22.59608 22.60254 22.61238 22.63313 22.63567 22.64848 22.65647 22.66139 22.73952 22.74386 22.89726 41.55477 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 30 31 32 O C C 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 H H -0.199769 0.193668 0.179101 0.208806 0.128570 0.148214 0.039918 -0.854256 -0.873974 -0.857634 -0.858244 -0.842309 0.001680 -0.758510 0.237910 0.247872 0.231651 0.234191 0.236500 0.253060 0.232113 0.233467 0.252865 0.230263 0.239777 0.249856 0.225893 0.252374 0.239548 0.252552 0.253809 0.241035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O C C C C C C C C C C C C C -0.199769 0.193668 0.179101 0.208806 0.128570 0.148214 0.039918 -0.136822 -0.150223 -0.139188 -0.138348 -0.124494 0.001680 -0.011113 0.00000 1.02307337e+00 3.09391262e-01 9.50090687e-01 1.76386776e+02 2.41316932e-01 1.61493910e+02 2.08088538e+00 6.84867981e-01 9.50848949e+01 -7.7366 -0.0004 0.0006 0.0007 6.4824 7.8290 34.0434 57.3071 74.1255 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 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|A|A|A|A|A|A|A|A|A 33.8473 57.2608 74.1113 93.7025 113.0901 128.9202 133.3813 158.1701 171.8613 178.7340 195.3782 227.2980 264.3310 283.3467 341.7630 347.8092 353.9553 368.5582 389.1145 434.3540 444.1674 491.4421 513.1414 553.5007 580.0586 581.4562 623.7786 641.4072 759.0135 772.8651 818.1419 928.4965 975.2217 988.8247 999.8856 1004.0561 1016.9612 1022.0677 1035.7877 1039.2825 1046.7402 1055.8573 1076.6605 1082.6139 1095.7693 1168.8437 1268.4154 1324.3744 1345.9792 1365.4362 1391.6476 1395.4220 1400.0165 1403.3761 1406.0855 1411.8782 1419.6879 1438.6631 1447.6210 1453.5988 1458.9601 1469.4003 1473.0247 1479.5245 1484.5194 1491.5260 1494.4893 1501.8592 1508.0267 1579.5441 1585.4610 1605.6820 2969.3180 2971.0833 2975.0655 2975.8626 2977.2241 2980.8909 3041.8518 3044.7981 3049.0005 3049.8362 3051.1589 3067.7666 3090.5485 3104.2428 3106.1194 3109.9586 3110.6947 3116.8004 3.7112 1.4246 2.0241 1.6206 1.1251 1.5119 1.6352 1.9744 1.8588 1.5443 1.1091 1.4528 2.9005 3.8176 2.6652 3.1370 3.1138 2.5377 2.5755 3.8898 4.7419 4.6320 2.8296 3.9007 3.7691 3.3360 2.4235 4.0875 3.0829 3.5358 2.7281 2.8407 1.6414 1.4924 1.5497 1.3923 1.4762 1.4521 1.5488 2.1885 1.5901 1.7565 2.1787 2.5374 1.9369 3.8832 6.0520 9.0878 6.0562 1.2377 1.2683 1.2180 1.2198 1.3272 1.5842 2.0763 3.0167 1.0764 1.0760 1.1446 1.0914 1.0848 1.0829 1.1177 1.1205 1.0827 1.0798 1.0494 1.0844 6.1020 5.8896 8.1350 1.0429 1.0440 1.0397 1.0413 1.0387 1.0401 1.0932 1.0964 1.0926 1.0969 1.0973 1.0917 1.0962 1.0956 1.0954 1.0944 1.0941 1.1026 0.0025 0.0028 0.0066 0.0084 0.0085 0.0148 0.0171 0.0291 0.0323 0.0291 0.0249 0.0442 0.1194 0.1806 0.1834 0.2236 0.2298 0.2031 0.2298 0.4324 0.5512 0.6591 0.4390 0.7041 0.7472 0.6645 0.5556 0.9908 1.0464 1.2444 1.0759 1.4429 0.9197 0.8598 0.9128 0.8270 0.8995 0.8937 0.9790 1.3927 1.0265 1.1538 1.4880 1.7522 1.3702 3.1258 5.7368 9.3914 6.4644 1.3596 1.4472 1.3973 1.4086 1.5401 1.8453 2.4385 3.5824 1.3127 1.3285 1.4250 1.3687 1.3800 1.3844 1.4415 1.4549 1.4191 1.4209 1.3946 1.4529 8.9699 8.7226 12.3573 5.4177 5.4299 5.4218 5.4332 5.4246 5.4452 5.9597 5.9888 5.9845 6.0114 6.0190 6.0536 6.1691 6.2203 6.2268 6.2362 6.2374 6.3107 4.6921 0.3184 1.1502 0.0449 0.7845 0.6211 0.8944 3.7879 2.3294 0.1140 0.2697 1.7400 2.5223 4.8531 1.0965 0.8005 0.6017 0.2370 0.0604 0.3891 0.0786 2.9285 0.8136 4.1531 4.1821 0.5144 0.1751 3.2260 1.5394 0.1774 0.7037 20.6144 1.2577 5.1865 7.6566 15.2459 1.7397 1.7987 1.3762 3.5788 0.8182 1.4487 13.4444 8.4604 0.8891 65.2702 26.4941 39.4836 0.3183 69.5536 0.9200 1.6466 22.9856 28.3123 10.8244 3.7771 8.7445 28.6374 19.6860 5.9932 1.5995 28.0714 5.4904 13.1959 15.5433 14.7362 13.8329 2.9625 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