Gaussian 09 GINC-KIMIK2072 CBGUSER 000277665 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:12,6,10,11,8,9,4,5,7,13,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:25OOO1C3C3CCC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s1s5;s5;s5;s4s8;s4s9;s6;s2s3s7;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23176.inp" -scrdir="/scratch/" chk=000277665.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277665 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 7 24 13 25 13 6 10 11 7 8 9 12 14 15 13 16 10 17 11 18 19 20 21 22 23 1.4212 0.9888 1.3698 0.9959 1.2064 1.505 1.4035 1.4047 1.5082 1.4015 1.403 1.5282 1.1098 1.1099 1.5385 1.1216 1.3962 1.0902 1.3944 1.0934 1.0889 1.0891 1.097 1.0958 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 6 6 10 7 7 8 4 4 4 12 12 14 1 1 1 5 5 13 5 5 10 5 5 11 4 4 8 4 4 9 6 6 6 21 21 22 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 24 25 10 11 11 8 9 9 12 14 15 14 15 15 5 13 16 13 16 16 10 17 17 11 18 18 8 19 19 9 20 20 21 22 23 22 23 23 3 7 7 110.9963 113.088 120.3409 120.2841 119.3733 119.3844 120.8893 119.7091 110.9135 110.4806 110.4471 109.859 109.8504 105.138 112.4718 107.7927 102.6724 110.4137 113.1011 110.0371 120.1059 120.2438 119.65 120.146 120.0756 119.7744 120.3437 119.953 119.7032 120.3213 119.9479 119.7302 111.4801 111.2097 111.4893 107.624 107.1867 107.6385 120.994 109.435 129.5708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 25 25 10 10 10 11 11 11 6 6 11 11 6 6 10 10 8 8 8 9 9 9 7 7 9 9 7 7 8 8 4 4 4 14 14 14 15 15 15 1 1 5 5 16 16 5 5 17 17 5 5 18 18 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 13 13 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 5 13 16 3 7 12 14 15 12 14 15 8 19 8 19 9 20 9 20 1 13 16 1 13 16 10 17 10 17 11 18 11 18 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 4 19 4 19 4 20 4 20 -51.2829 70.6662 -173.167 -0.0137 -179.855 -90.1283 31.9398 147.8373 89.3838 -148.548 -32.6505 179.8264 -0.1143 0.3098 -179.6309 -179.7419 -0.0319 -0.225 179.485 -105.7806 133.7694 9.9753 72.7094 -47.7406 -171.5346 178.4578 -1.3435 -0.0504 -179.8517 -178.3503 2.3758 0.1349 -179.139 -59.843 -179.9566 59.905 177.7269 57.6133 -62.5251 62.5389 -57.5747 -177.7131 129.5377 -50.2857 -107.2483 72.9283 18.2973 -161.5262 -0.1732 179.7677 179.6293 -0.4298 0.0037 -179.7069 179.2798 -0.4308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4853 LenP2D= 16700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.20D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00101 0.00265 0.00377 0.00917 0.01474 0.01544 0.01821 0.02015 0.02055 0.02084 0.02098 0.02107 0.02199 0.02320 0.04171 0.04565 0.05447 0.05548 0.05573 0.05967 0.06377 0.07778 0.08977 0.12776 0.13419 0.14999 0.15521 0.15851 0.15970 0.16008 0.16011 0.16114 0.17163 0.18564 0.20370 0.21233 0.21976 0.22557 0.22652 0.23324 0.24531 0.24631 0.26602 0.29387 0.29880 0.31966 0.32299 0.32578 0.32643 0.33589 0.34030 0.34118 0.34238 0.34664 0.34894 0.34929 0.35437 0.39570 0.41528 0.42216 0.43231 0.45493 0.45809 0.48193 0.48648 0.49655 0.52914 0.91429 RFO step: Lambda=-1.04691995D-08. 1 2 0.00068526 0.00000024 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.74784 1.88349 2.62264 1.88217 2.36672 2.87639 2.68247 2.67874 2.91531 2.67799 2.67020 2.93453 2.09203 2.09140 2.90270 2.08675 2.66585 2.07104 2.66962 2.06767 2.07355 2.07352 2.08831 2.08919 2.08843 1.88108 1.92114 2.10998 2.11410 2.05870 2.10929 2.09338 2.08028 1.95925 1.91744 1.91758 1.90103 1.90198 1.86400 1.97065 1.89097 1.86920 1.92057 1.91412 1.89633 2.09817 2.09209 2.09292 2.09781 2.07587 2.10907 2.11503 2.08324 2.08490 2.11629 2.08303 2.08380 1.93514 1.93582 1.93511 1.88868 1.87876 1.88836 2.15410 1.97094 2.15813 -1.69004 0.44182 2.48444 -0.04392 3.09223 -1.52235 0.59572 2.64146 1.58827 -2.57684 -0.53110 3.10337 -0.04459 -0.00821 3.12702 -3.10551 0.04835 0.00599 -3.12333 -3.00736 1.16067 -0.92443 0.11049 -2.00466 2.19342 3.12863 -0.01625 0.01061 -3.13427 -3.13104 -0.02081 -0.01280 3.09744 -1.04776 3.13658 1.03815 3.10798 1.00912 -1.08931 1.08053 -1.01832 -3.11675 2.77550 -0.37155 -1.34550 1.79063 0.75041 -2.39665 -0.00003 -3.13525 -3.13833 0.00963 0.00450 3.13381 -3.10513 0.02418 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00021 -0.00013 -0.00018 0.00004 0.00006 -0.00058 -0.00058 -0.00059 -0.00060 -0.00059 -0.00060 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00014 -0.00019 -0.00017 -0.00022 -0.00026 -0.00025 -0.00007 -0.00010 0.00001 -0.00002 0.00006 0.00009 -0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 0.00005 0.00000 0.00003 0.00000 -0.00005 0.00001 0.00013 -0.00003 0.00005 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00008 0.00005 -0.00005 0.00001 0.00003 -0.00003 -0.00001 -0.00003 0.00004 0.00003 -0.00003 -0.00001 0.00000 -0.00004 -0.00006 0.00006 -0.00008 0.00001 0.00011 0.00000 0.00001 -0.00001 0.00000 -0.00011 0.00012 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00009 0.00008 0.00001 0.00047 0.00031 0.00043 -0.00019 -0.00013 0.00005 0.00002 0.00006 0.00001 -0.00002 0.00002 -0.00008 0.00001 -0.00005 0.00004 0.00004 -0.00002 0.00001 -0.00005 -0.00057 -0.00042 -0.00051 -0.00062 -0.00047 -0.00056 -0.00007 -0.00015 -0.00002 -0.00009 0.00003 0.00012 -0.00002 0.00007 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00002 -0.00034 -0.00028 -0.00047 -0.00041 -0.00043 -0.00038 0.00005 -0.00004 0.00013 0.00003 0.00003 0.00009 -0.00006 0.00000 -0.00002 -0.00002 0.00006 0.00000 0.00003 0.00000 -0.00006 0.00002 0.00011 -0.00004 0.00006 0.00001 -0.00001 0.00001 -0.00007 0.00003 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 -0.00009 0.00006 -0.00006 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00005 -0.00006 0.00005 -0.00001 0.00000 0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00014 0.00014 0.00000 0.00001 -0.00001 0.00001 -0.00005 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00008 0.00002 0.00026 0.00018 0.00026 -0.00015 -0.00008 -0.00054 -0.00056 -0.00053 -0.00058 -0.00060 -0.00057 -0.00009 0.00002 -0.00004 0.00007 0.00004 0.00000 0.00000 -0.00004 -0.00071 -0.00060 -0.00068 -0.00084 -0.00073 -0.00081 -0.00014 -0.00024 -0.00001 -0.00011 0.00009 0.00021 -0.00003 0.00008 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00036 -0.00028 -0.00046 -0.00038 -0.00042 -0.00035 0.00005 -0.00006 0.00015 0.00004 0.00004 0.00008 -0.00008 -0.00004 2.74782 1.88347 2.62269 1.88218 2.36675 2.87639 2.68241 2.67876 2.91542 2.67795 2.67026 2.93454 2.09202 2.09141 2.90264 2.08678 2.66591 2.07101 2.66959 2.06766 2.07355 2.07352 2.08829 2.08918 2.08842 1.88112 1.92104 2.11004 2.11404 2.05870 2.10931 2.09336 2.08027 1.95923 1.91748 1.91761 1.90101 1.90197 1.86399 1.97060 1.89091 1.86925 1.92057 1.91412 1.89640 2.09817 2.09211 2.09291 2.09781 2.07573 2.10922 2.11503 2.08324 2.08489 2.11630 2.08298 2.08384 1.93513 1.93582 1.93511 1.88868 1.87876 1.88838 2.15400 1.97102 2.15815 -1.68979 0.44200 2.48469 -0.04407 3.09215 -1.52289 0.59516 2.64093 1.58769 -2.57745 -0.53167 3.10328 -0.04456 -0.00826 3.12708 -3.10547 0.04835 0.00600 -3.12337 -3.00807 1.16007 -0.92511 0.10965 -2.00539 2.19261 3.12849 -0.01649 0.01060 -3.13438 -3.13095 -0.02060 -0.01283 3.09752 -1.04777 3.13657 1.03812 3.10795 1.00911 -1.08934 1.08052 -1.01832 -3.11676 2.77515 -0.37183 -1.34595 1.79025 0.74999 -2.39699 0.00002 -3.13532 -3.13818 0.00967 0.00453 3.13389 -3.10521 0.02415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.002157 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.714362e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 12 12 12 7 24 13 25 13 6 10 11 7 8 9 12 14 15 13 16 10 17 11 18 19 20 21 22 23 1.4541 0.9967 1.3878 0.996 1.2524 1.5221 1.4195 1.4175 1.5427 1.4171 1.413 1.5529 1.1071 1.1067 1.536 1.1043 1.4107 1.0959 1.4127 1.0942 1.0973 1.0973 1.1051 1.1056 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 13 6 6 10 7 7 8 4 4 4 12 12 14 1 1 1 5 5 13 5 5 10 5 5 11 4 4 8 4 4 9 6 6 6 21 21 22 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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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 24 24 24 25 25 10 10 10 11 11 11 6 6 11 11 6 6 10 10 8 8 8 9 9 9 7 7 9 9 7 7 8 8 4 4 4 14 14 14 15 15 15 1 1 5 5 16 16 5 5 17 17 5 5 18 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 7 7 7 13 13 6 6 6 6 6 6 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 5 13 16 3 7 12 14 15 12 14 15 8 19 8 19 9 20 9 20 1 13 16 1 13 16 10 17 10 17 11 18 11 18 21 22 23 21 22 23 21 22 23 2 3 2 3 2 3 4 19 4 19 4 20 4 -96.8323 25.3143 142.3477 -2.5162 177.1716 -87.2243 34.1321 151.3445 91.0013 -147.6423 -30.4299 177.8098 -2.5546 -0.4707 179.1649 -177.9328 2.7703 0.3434 -178.9535 -172.3088 66.5018 -52.9658 6.3308 -114.8585 125.6739 179.2574 -0.9308 0.6076 -179.5806 -179.3955 -1.1922 -0.7332 177.4701 -60.0322 179.7125 59.4813 178.0739 57.8186 -62.4126 61.9096 -58.3457 -178.5769 159.0247 -21.2884 -77.0913 102.5957 42.9954 -137.3177 -0.0015 -179.6368 -179.8132 0.5515 0.2576 179.5542 -177.9111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:12,6,10,11,8,9,4,5,7,13,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:25OOO1C3C3CCC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s1s5;s5;s5;s4s8;s4s9;s6;s2s3s7;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.409238 0.000000 2.932941 2.243553 0.000000 5.018727 5.804149 5.463892 0.000000 2.435778 3.331836 3.180698 2.808152 0.000000 6.481753 7.229117 6.849019 1.504998 4.313142 0.000000 1.421188 2.376033 2.487317 4.315972 1.508202 5.820948 0.000000 3.404508 4.164843 4.504593 2.428754 1.401455 3.807919 2.512563 0.000000 3.149073 4.018661 3.131910 2.427994 1.402995 3.806504 2.532923 2.425158 0.000000 4.599954 5.344111 5.485409 1.403488 2.424096 2.523643 3.799345 1.396156 2.797108 0.000000 4.412683 5.230598 4.427727 1.404660 2.424417 2.523930 3.811770 2.797863 1.394420 2.424212 0.000000 7.412536 7.499358 7.301766 2.498498 5.060926 1.528229 6.529036 4.557608 4.550645 3.335789 3.329158 0.000000 2.392245 1.369788 1.206372 5.083623 2.502024 6.543455 1.538450 3.670473 2.973100 4.816166 4.307877 7.013406 0.000000 6.883317 7.846571 7.619803 2.159983 4.816479 1.109815 6.291428 4.049967 4.547763 2.680033 3.387103 2.172439 7.198983 0.000000 6.790460 7.792734 7.102563 2.159616 4.815611 1.109890 6.295835 4.546261 4.049603 3.383811 2.682207 2.172385 6.961473 1.762636 0.000000 1.994254 2.419010 3.328121 4.861364 2.204534 6.339162 1.121570 2.649903 3.477357 4.043245 4.626749 6.998150 2.192520 6.676591 6.945822 0.000000 3.575664 4.211753 4.985184 3.413720 2.166072 4.677415 2.716376 1.090239 3.415881 2.154968 3.888087 5.363005 3.972008 4.745565 5.488725 2.384055 0.000000 3.134921 3.938915 2.473638 3.417094 2.168312 4.680090 2.747762 3.417462 1.093434 3.890476 2.157383 5.352640 2.732799 5.496730 4.752296 3.833839 4.322036 0.000000 5.455259 6.130390 6.495743 2.163724 3.408927 2.730647 4.665981 2.154461 3.886035 1.088937 3.412872 3.411427 5.743676 2.485991 3.712500 4.712918 2.475086 4.979387 0.000000 5.173682 5.953248 4.850843 2.164892 3.409744 2.730617 4.684508 3.886988 2.153359 3.412835 1.089141 3.398358 4.973406 3.717006 2.491159 5.587667 4.977218 2.477541 4.315449 0.000000 7.343346 7.162193 6.817806 2.768276 5.013452 2.183264 6.419186 4.787148 4.307483 3.770100 3.142127 1.096993 6.670783 3.095628 2.543689 6.993229 5.676847 4.942920 4.093940 3.003456 0.000000 8.442255 8.590699 8.353432 3.457335 6.121898 2.178968 7.602477 5.576536 5.570030 4.288797 4.283027 1.095782 8.099043 2.507693 2.507357 8.067661 6.345965 6.336751 4.209874 4.198002 1.769753 0.000000 7.429851 7.221237 7.356377 2.768854 5.014689 2.183298 6.415272 4.318167 4.779970 3.152917 3.763087 1.096887 6.919106 2.543767 3.095597 6.725845 4.961007 5.663858 3.024308 4.079944 1.765689 1.769832 0.000000 0.988841 3.914452 2.825890 4.873683 2.591698 6.276295 2.001165 3.726116 2.842284 4.727565 4.066029 7.264208 2.673091 6.754167 6.429657 2.853476 4.137181 2.609629 5.668955 4.668417 7.130736 8.260330 7.425555 0.000000 4.208337 0.995859 2.384451 6.489334 4.162418 7.864656 3.281014 5.052714 4.638139 6.150888 5.814982 8.013863 1.984418 8.559582 8.389859 3.406826 5.158377 4.396551 6.954989 6.419514 7.563307 9.089784 7.751858 4.600866 0.000000 1.7372069 0.3884982 0.3752176 -9.91797 -9.91577 -9.90956 -9.90866 -9.90645 -9.90598 -9.90162 -9.88610 -1.04345 -0.95904 -0.95129 -0.79584 -0.73396 -0.69054 -0.68669 -0.64667 -0.58480 -0.56443 -0.55621 -0.52549 -0.49265 -0.47096 -0.43604 -0.42441 -0.42219 -0.40703 -0.39201 -0.38889 -0.38466 -0.36913 -0.36509 -0.34671 -0.34572 -0.31995 -0.31385 -0.30036 -0.29455 -0.28832 -0.28469 -0.25796 -0.23544 -0.22477 -0.22028 -0.05974 -0.04352 -0.02831 0.03490 0.05264 0.08190 0.08945 0.09719 0.10557 0.11889 0.13994 0.14043 0.14772 0.15516 0.15921 0.16303 0.17218 0.18031 0.18160 0.20128 0.20500 0.21628 0.23153 0.23476 0.25214 0.25959 0.26657 0.27370 0.28658 0.30718 0.31148 0.31684 0.34188 0.34603 0.36131 0.36446 0.36893 0.38600 0.38922 0.39584 0.41161 0.41456 0.41924 0.42788 0.44298 0.44687 0.45712 0.47450 0.50446 0.52123 0.52970 0.55549 0.55806 0.58986 0.60682 0.64134 0.64572 0.65285 0.66934 0.67440 0.69633 0.74367 0.75904 0.77313 0.79396 0.80207 0.84209 0.85572 0.87646 0.88483 0.90687 0.95017 0.95703 0.97187 0.99298 1.01154 1.01816 1.05033 1.05374 1.07916 1.08401 1.09681 1.12184 1.12740 1.18712 1.22633 1.30433 1.34546 1.37992 1.47195 1.57734 1.68071 1.70614 22.29484 22.43852 22.52468 22.57367 22.57836 22.62052 22.66016 22.67554 22.73049 22.80216 41.44427 41.50200 41.52769 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 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 -18.81192 -18.77407 -18.76758 -10.03832 -9.97315 -9.91797 -9.91577 -9.90956 -9.90866 -9.90645 -9.90598 -9.90162 -9.88610 -1.04345 -0.95904 -0.95129 -0.79584 -0.73396 -0.69054 -0.68669 -0.64667 -0.58480 -0.56443 -0.55621 -0.52549 -0.49265 -0.47096 -0.43604 -0.42441 -0.42219 -0.40703 -0.39201 -0.38889 -0.38466 -0.36913 -0.36509 -0.34671 -0.34572 -0.31995 -0.31385 -0.30036 -0.29455 -0.28832 -0.28469 -0.25796 -0.23544 -0.22477 -0.22028 -0.05974 -0.04352 -0.02831 0.03490 0.05264 0.08190 0.08945 0.09719 0.10557 0.11889 0.13994 0.14043 0.14772 0.15516 0.15921 0.16303 0.17218 0.18031 0.18160 0.20128 0.20500 0.21628 0.23153 0.23476 0.25214 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0.10811 0.20780 0.07160 0.19232 0.23012 -0.10714 -0.02157 -0.03446 -0.00946 0.58287 -0.12163 -0.03016 -0.08016 0.04054 -0.11737 -0.11637 -0.20297 -0.06952 -0.12685 -0.01564 0.26139 0.23775 0.04478 0.32122 -0.21112 -0.10518 0.06974 -0.07586 0.13994 -0.00979 -0.01755 -0.04092 0.00440 0.06631 0.01716 0.05601 -0.12896 -0.57307 -0.14367 -1.26411 0.16730 -0.40121 1.06766 -0.27413 -0.76118 -0.60542 0.24414 -0.17168 0.08916 0.27808 0.29045 0.63201 -0.30276 -0.08127 0.19455 -0.04697 0.24073 -0.04153 -0.03789 -0.05355 0.11385 0.20925 -0.50333 0.07909 -0.01950 0.14517 0.29694 -0.16407 -0.38682 -0.00883 0.01448 0.02171 0.03874 0.01823 -0.05314 0.03615 0.01900 0.00031 -0.00665 -0.00344 0.00072 0.00245 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13231 0.85949 0.94512 0.90153 1.28355 1.14006 1.03454 0.48657 0.38745 0.23715 1.13232 0.85942 0.95318 0.86858 1.19564 1.07515 1.19389 0.43757 0.28752 0.39998 1.13245 0.85923 0.97400 0.82800 1.09193 1.20829 1.11339 0.37763 0.39350 0.23178 1.17440 0.81396 0.76088 0.37422 0.91664 0.76451 0.90632 -0.16862 0.15370 -0.21110 1.17433 0.81397 0.75596 0.36224 0.89350 0.80813 0.91433 -0.15388 0.15903 -0.21766 1.17423 0.81422 0.72218 0.67692 0.87284 0.88581 0.92856 0.11448 0.12214 0.22688 1.17435 0.81396 0.73863 0.66762 0.89270 0.77274 0.92258 0.08740 0.07058 0.22619 1.17437 0.81399 0.75354 0.55137 0.93144 0.77299 0.92137 0.10600 0.23192 0.18442 1.17434 0.81399 0.75079 0.54346 0.94051 0.77550 0.91904 0.10797 0.22205 0.12050 1.17436 0.81401 0.75162 0.54297 0.93302 0.78216 0.91620 0.13637 0.23582 0.12699 1.17435 0.81399 0.75093 0.54874 0.92703 0.78237 0.92186 0.07475 0.24338 0.18626 1.17424 0.81436 0.72863 0.66729 0.92145 0.87058 0.92517 0.21748 0.13336 0.23177 1.17462 0.81386 0.81348 0.22860 0.76529 0.85741 0.83306 0.14528 0.13079 0.07341 0.51267 0.27613 0.51266 0.27624 0.50498 0.23132 0.51843 0.24286 0.51405 0.21428 0.51941 0.23879 0.51915 0.23879 0.51386 0.25937 0.51510 0.26282 0.51386 0.25999 0.48422 0.15920 0.47125 0.15261 -2.3715 1.2259 -0.4055 2.7002 -73.3011 -77.3590 -73.7356 6.4268 -2.5820 -1.6440 1.4974 -2.5605 1.0630 6.4268 -2.5820 -1.6440 4.3494 14.0939 -3.2350 23.3130 24.9023 -11.3806 -1.3603 -16.6256 -3.1211 -15.5051 -2979.3309 -442.6424 -406.5903 130.5646 -18.2967 78.3466 -53.7341 26.1716 -19.3360 -548.7628 -600.1073 -145.3350 -44.0506 -0.8705 -28.6338 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,6,10,11,8,9,4,5,7,13,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:25OOO1C3C3CCC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s1s5;s5;s5;s4s8;s4s9;s6;s2s3s7;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.640899 0.000000 2.744839 2.325796 0.000000 5.138272 5.421759 5.846298 0.000000 2.498178 3.113592 3.384807 2.858879 0.000000 6.619693 6.812022 7.260474 1.522122 4.380466 0.000000 1.454096 2.438528 2.461714 4.401502 1.542714 5.923151 0.000000 3.813656 3.133988 4.176391 2.465504 1.417131 3.860888 2.574999 0.000000 2.819925 4.401130 4.101770 2.466398 1.413010 3.863858 2.559802 2.440925 0.000000 4.944499 4.419512 5.349981 1.419501 2.451644 2.559405 3.871048 1.410706 2.816317 0.000000 4.230000 5.389286 5.292117 1.417528 2.449547 2.560687 3.861972 2.814797 1.412700 2.431234 0.000000 7.352425 7.196769 7.502421 2.553204 5.146059 1.552888 6.640498 4.617502 4.646545 3.382356 3.417909 0.000000 2.424822 1.387839 1.252413 5.145452 2.522603 6.611549 1.536045 3.159008 3.572694 4.458532 4.759720 7.031600 0.000000 7.226686 7.119803 7.876630 2.165045 4.879446 1.107055 6.396849 4.102078 4.593752 2.714719 3.407843 2.179893 7.100788 0.000000 6.889939 7.582921 7.832558 2.164895 4.879647 1.106721 6.393990 4.601126 4.095672 3.419634 2.701915 2.180355 7.232856 1.777247 0.000000 2.068315 2.583860 3.233923 4.882478 2.178593 6.383384 1.104260 2.830796 3.305776 4.172505 4.508490 7.248778 2.159575 6.697985 6.863421 0.000000 4.192252 2.579251 4.203032 3.454355 2.180884 4.733852 2.779426 1.095949 3.435551 2.175620 3.910732 5.415033 3.060872 4.806011 5.551871 2.745534 0.000000 2.400329 4.858174 4.076417 3.459129 2.165634 4.745148 2.738925 3.427871 1.094162 3.909989 2.185809 5.475619 3.782408 5.542997 4.802110 3.543900 4.333560 0.000000 5.926427 4.883538 6.123935 2.178621 3.441895 2.761717 4.745360 2.171755 3.913527 1.097277 3.428112 3.444884 5.187881 2.519163 3.749443 4.914602 2.496900 5.007051 0.000000 4.839229 6.389809 6.034416 2.176705 3.438941 2.764548 4.731716 3.911969 2.172844 3.428317 1.097259 3.509073 5.645660 3.730953 2.493678 5.417378 5.007904 2.512315 4.338810 0.000000 7.066317 7.193618 7.155233 2.822052 5.093879 2.203564 6.518663 4.840532 4.407338 3.810207 3.240294 1.105087 6.853678 3.104884 2.542426 7.261940 5.720542 5.082013 4.123423 3.138516 0.000000 8.417037 8.266480 8.602420 3.511611 6.214130 2.204408 7.722745 5.643965 5.670788 4.342164 4.373331 1.105552 8.133908 2.516191 2.520226 8.301273 6.406687 6.464879 4.250877 4.309418 1.790861 0.000000 7.389277 6.693599 7.195270 2.817764 5.086743 2.203585 6.514164 4.360214 4.869315 3.184369 3.846128 1.105149 6.705459 2.545070 3.105229 7.098289 4.990121 5.783865 3.038558 4.189734 1.784083 1.790707 0.000000 0.996702 3.722294 2.194217 5.502802 2.967450 6.950525 1.998209 4.278903 3.162418 5.371960 4.537569 7.496715 2.355981 7.649706 7.239386 2.817835 4.665045 2.638281 6.361764 5.071117 7.089050 8.572214 7.501780 0.000000 4.367871 0.996003 2.422375 6.097238 3.954771 7.421017 3.307579 3.927986 5.156999 5.103728 6.096554 7.629364 1.966460 7.747357 8.240385 3.537367 3.359033 5.581949 5.486403 7.067966 7.582769 8.685398 7.033375 4.262322 0.000000 1.6377321 0.3959029 0.3627766 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4852 LenP2D= 16660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.27D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.856685980346 -612.867589664746 -0.010903684400 -613.071410650830 -0.203820986084 -613.066405439673 0.005005211157 -613.145091888572 -0.078686448900 -613.153834542522 -0.008742653949 -613.154116241048 -0.000281698526 -613.154241677374 -0.000125436326 -613.154245916153 -0.000004238779 -613.154249970663 -0.000004054510 -613.154250045465 -0.000000074802 -613.154250133391 -0.000000087926 -613.154250162895 -0.000000029505 -613.154250172324 -0.000000009429 -613.154250173089 -0.000000000764 -613.154250173125 -0.000000000036 -613.154250173125 0.000000000000 -613.154250173 17 6.108682368119e+02 -2.967283998957e+03 9.759376634619e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.33017621e-01 4.82294269e-01 -1.59527860e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013691835 -0.029752587 0.014638776 0.006865981 0.011116877 -0.027576747 0.007627018 0.009145735 0.070644127 -0.009718808 -0.004705358 0.003498689 0.005835684 0.001405229 -0.010536518 -0.006627840 -0.009451388 0.004002213 0.004277951 0.010208293 -0.011315022 0.000910707 -0.001321508 -0.006822380 0.006865947 0.002852141 0.009305260 -0.002206060 -0.001022832 -0.004200267 -0.001544802 0.001104345 0.003441640 -0.005819688 0.006264153 -0.000927908 -0.009306398 -0.011649584 -0.057055065 0.001265857 0.002001576 -0.000866958 0.001276910 0.001996469 -0.000837290 -0.006823087 0.009204884 0.010954509 0.002799736 -0.000981469 -0.003131983 0.001460215 0.001089286 0.001423075 -0.003988237 -0.001670151 -0.003015098 -0.002578794 0.000718880 0.004296273 0.002855358 0.003234705 0.003343006 -0.006603901 0.000583222 0.000880184 0.001461306 0.000567735 -0.005316205 -0.000374316 0.000711065 0.001870823 -0.001602576 -0.001649718 0.003302866 0.070644127 0.012793103 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.165716969551 -613.165727979793 -0.000011010242 -613.165727828930 0.000000150862 -613.165728046192 -0.000000217262 -613.165728045834 0.000000000358 -613.165728048723 -0.000000002888 -613.165728048842 -0.000000000120 -613.165728048863 -0.000000000021 -613.165728048854 0.000000000010 -613.165728049 9 6.101959182560e+02 -2.951867630243e+03 9.686345120197e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.835904 -18.791877 -18.769667 -10.058328 -9.982775 -9.920201 -9.913843 -9.906985 -9.905010 -9.904165 -9.903710 -9.900925 -9.887173 -1.043118 -0.967035 -0.940178 -0.782892 -0.726863 -0.689365 -0.674217 -0.643740 -0.584626 -0.557821 -0.549451 -0.515716 -0.494014 -0.466069 -0.448475 -0.425353 -0.418805 -0.411643 -0.394203 -0.381268 -0.373714 -0.369419 -0.361571 -0.352275 -0.333023 -0.313333 -0.308351 -0.301093 -0.297457 -0.291564 -0.288636 -0.264014 -0.234707 -0.226322 -0.214148 -0.073793 -0.039337 -0.033302 0.017298 0.046503 0.083432 0.093591 0.100522 0.107896 0.119686 0.123075 0.142011 0.147350 0.155117 0.162423 0.166592 0.171637 0.179278 0.180479 0.188249 0.201356 0.209002 0.221885 0.226391 0.238913 0.256360 0.262933 0.269031 0.275623 0.295615 0.312088 0.317485 0.324719 0.342236 0.356307 0.360149 0.368946 0.375850 0.383415 0.392179 0.399860 0.408292 0.414072 0.420350 0.434219 0.438434 0.458174 0.461412 0.483653 0.490497 0.523901 0.540845 0.548281 0.570009 0.589233 0.606080 0.630958 0.644791 0.658469 0.684816 0.710903 0.743531 0.757098 0.762227 0.773264 0.800015 0.826916 0.857411 0.877885 0.892248 0.907788 0.935459 0.947643 0.967944 0.985320 1.004368 1.033732 1.047862 1.056945 1.078938 1.089883 1.093124 1.115412 1.120428 1.203318 1.220192 1.260611 1.343018 1.366371 1.474189 1.576144 1.655669 1.709632 22.289785 22.411250 22.532095 22.573630 22.578202 22.606203 22.651306 22.667798 22.718627 22.789888 41.428118 41.494694 41.516606 29.115965 29.117278 29.118077 15.956950 15.958140 15.954940 15.955903 15.954567 15.954765 15.954662 15.954808 15.957636 15.957846 2.507882 2.738207 2.648009 1.502052 1.565966 1.560280 1.610837 1.660034 1.769633 1.604897 1.448362 1.415351 1.650703 1.239296 1.891281 1.792801 1.393572 1.442955 1.423078 1.247017 1.254020 1.515522 1.777272 1.518497 1.216231 1.352548 1.233701 2.101634 1.862186 1.681972 1.481575 2.322023 2.288021 1.141186 1.327823 2.270258 1.393091 1.563371 1.620895 1.816996 1.407022 1.299268 1.144242 0.985677 2.475612 1.656593 1.112515 1.260104 1.528179 1.207922 1.294293 1.450062 1.389521 1.233451 1.320285 1.311820 1.249229 1.221635 1.499326 1.183044 1.728349 1.555362 1.334785 1.334009 1.617299 1.318124 1.499322 1.746785 2.079096 1.438761 1.460615 1.995080 2.055526 1.942746 1.994706 1.941001 1.954609 1.983608 1.921723 2.084548 2.148635 2.335225 1.735396 2.706160 1.859453 1.817835 2.074104 2.136811 2.464113 2.266693 2.470829 3.498263 2.388030 2.289198 2.126633 2.455095 2.438607 2.625209 2.387156 2.775374 2.672029 2.764474 2.618689 2.937650 2.901162 2.577158 2.984195 2.949462 3.017613 2.908354 3.084692 2.966056 2.956176 2.964181 2.459774 2.736720 2.806607 2.611537 2.654364 2.695168 2.745797 2.829972 2.742637 2.740727 3.059483 4.753417 5.109302 4.916411 57.410062 57.401241 57.412026 57.402486 57.408492 57.395154 57.389866 57.383786 57.397366 57.383617 105.854715 105.844900 105.846246 6.101959182560D+02 PT5308.300S 2018-03-20T10:36:26.000+01:00 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.407760 -0.403247 -0.210204 0.515085 0.490040 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 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 1.13234 0.85946 0.94580 0.91339 1.27976 1.13593 1.02623 0.47799 0.38835 0.28813 1.13236 0.85938 0.95469 0.88460 1.24518 1.13116 1.07238 0.48165 0.34633 0.29415 1.13255 0.85915 0.97792 0.85286 1.04368 1.14220 1.18620 0.34799 0.32886 0.36582 1.17444 0.81400 0.75900 0.39653 0.90388 0.75301 0.91199 -0.15775 0.18792 -0.23834 1.17440 0.81397 0.75331 0.41955 0.86651 0.79330 0.92530 -0.13922 0.21261 -0.18616 1.17426 0.81423 0.72205 0.68213 0.86663 0.87268 0.93356 0.12307 0.11207 0.23140 1.17438 0.81400 0.74020 0.62603 0.88946 0.89236 0.79226 0.07770 0.14451 0.12249 1.17437 0.81404 0.75014 0.55620 0.92248 0.76453 0.93042 0.05400 0.23885 0.15727 1.17439 0.81403 0.75140 0.55824 0.92210 0.75647 0.93299 0.07451 0.23614 0.16437 1.17439 0.81403 0.75063 0.55261 0.91869 0.76758 0.92549 0.09620 0.25809 0.14253 1.17439 0.81403 0.75101 0.55496 0.91841 0.76737 0.92508 0.09974 0.25184 0.14461 1.17428 0.81438 0.72742 0.67762 0.91711 0.85506 0.92295 0.21804 0.12658 0.23821 1.17470 0.81393 0.81319 0.24509 0.75082 0.88167 0.78637 0.15736 0.12763 0.08514 0.51349 0.27765 0.51370 0.27581 0.50959 0.21926 0.51396 0.23272 0.51161 0.22407 0.51618 0.25231 0.51596 0.25163 0.51055 0.26618 0.51126 0.27169 0.51083 0.26751 0.47441 0.16112 0.47000 0.14209 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.447381 -0.401878 -0.237220 0.495310 0.366440 -0.532093 -0.273394 -0.362315 -0.384636 -0.400238 -0.401446 -0.671669 0.164105 0.208860 0.210482 0.271152 0.253317 0.264319 0.231510 0.232412 0.223268 0.217052 0.221655 0.364476 0.387913 0.00000 -5.62595060e-01 5.76956606e-01 -7.54763970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4300 1.4665 -1.9184 2.8064 -72.9298 -81.0809 -70.1695 2.8542 -7.0665 -2.8823 1.7970 -6.3542 4.5572 2.8542 -7.0665 -2.8823 0.9965 3.6021 3.9929 11.6714 6.6306 -21.3679 15.8299 7.9839 -17.2348 -7.6595 -3054.8981 -408.7223 -496.6525 45.6599 -11.3634 43.2030 44.2476 65.7449 35.6456 -612.5494 -551.5774 -145.3048 -19.2683 -33.3212 48.7426 0 -613.165728 2.609E-9 1.282E-5 1.3360017,-4.7241952,3.3881935,2.1220413,-5.2537473,-2.1429086 C01 [X(C10H12O3)] -0.5625951 0.5769566 -0.754764 @ -0.000008414 0.000032842 -0.000011309 0.000006153 0.000000012 -0.000033049 0.000012277 0.000018236 -0.000007099 0.000004357 0.000005928 -0.000019790 -0.000010386 0.000009701 -0.000006826 0.000001686 -0.000005937 0.000013808 0.000039235 -0.000013114 0.000003867 0.000028386 -0.000010498 -0.000000558 -0.000031952 -0.000001530 0.000026746 -0.000027672 -0.000009572 0.000014091 0.000010312 0.000003496 0.000006521 -0.000000391 0.000003138 0.000003197 -0.000022209 -0.000026743 0.000010848 -0.000003877 -0.000000703 0.000009876 0.000000137 0.000002537 0.000009806 -0.000002775 -0.000006570 -0.000009844 -0.000008523 -0.000002465 0.000008236 0.000020103 0.000010107 -0.000008210 -0.000003485 -0.000006406 0.000004893 -0.000000701 0.000009557 0.000001109 0.000001224 0.000000294 -0.000003356 0.000001594 -0.000000413 0.000004050 -0.000001511 -0.000001815 -0.000000263 0.000002107 -0.000006357 -0.000007721 -0.000005673 -0.000003724 -0.000009025 168.10519999999997 AuxInfo=1/0/N:12,6,10,11,8,9,4,5,7,13,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:25OOO1C3C3CCC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s1s5;s5;s5;s4s8;s4s9;s6;s2s3s7;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000277665 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,6,10,11,8,9,4,5,7,13,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:25OOO1C3C3CCC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s1s5;s5;s5;s4s8;s4s9;s6;s2s3s7;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25023.inp" -scrdir="/scratch/" chk=000277665-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 000277665 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000127 0.000037 0.098228 0.034294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.460173e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.8714769750 154 360 154 48 48 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 25 25 25 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 0 168.10519999999997 AuxInfo=1/0/N:12,6,10,11,8,9,4,5,7,13,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:25OOO1C3C3CCC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s1s5;s5;s5;s4s8;s4s9;s6;s2s3s7;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.640898 0.000000 2.744839 2.325796 0.000000 5.138272 5.421760 5.846298 0.000000 2.498177 3.113593 3.384807 2.858880 0.000000 6.619693 6.812023 7.260474 1.522122 4.380467 0.000000 1.454095 2.438528 2.461714 4.401503 1.542714 5.923151 0.000000 3.813655 3.133988 4.176390 2.465504 1.417131 3.860888 2.574999 0.000000 2.819926 4.401130 4.101770 2.466398 1.413010 3.863858 2.559802 2.440926 0.000000 4.944499 4.419512 5.349981 1.419501 2.451645 2.559405 3.871048 1.410706 2.816317 0.000000 4.230000 5.389287 5.292117 1.417528 2.449548 2.560687 3.861973 2.814797 1.412700 2.431234 0.000000 7.352425 7.196770 7.502421 2.553203 5.146059 1.552888 6.640498 4.617501 4.646545 3.382356 3.417909 0.000000 2.424822 1.387839 1.252412 5.145452 2.522603 6.611549 1.536045 3.159008 3.572694 4.458532 4.759721 7.031600 0.000000 7.226686 7.119802 7.876630 2.165045 4.879446 1.107055 6.396849 4.102077 4.593752 2.714718 3.407843 2.179893 7.100788 0.000000 6.889939 7.582921 7.832558 2.164894 4.879647 1.106721 6.393990 4.601126 4.095671 3.419634 2.701915 2.180355 7.232856 1.777247 0.000000 2.068314 2.583859 3.233923 4.882478 2.178593 6.383384 1.104260 2.830796 3.305777 4.172505 4.508490 7.248778 2.159575 6.697985 6.863421 0.000000 4.192252 2.579251 4.203032 3.454355 2.180885 4.733852 2.779426 1.095949 3.435551 2.175620 3.910732 5.415033 3.060873 4.806011 5.551871 2.745534 0.000000 2.400329 4.858174 4.076417 3.459129 2.165634 4.745148 2.738925 3.427870 1.094162 3.909989 2.185809 5.475618 3.782408 5.542996 4.802110 3.543899 4.333559 0.000000 5.926427 4.883538 6.123935 2.178621 3.441895 2.761717 4.745361 2.171755 3.913527 1.097277 3.428113 3.444885 5.187882 2.519163 3.749443 4.914602 2.496900 5.007050 0.000000 4.839228 6.389809 6.034416 2.176705 3.438941 2.764548 4.731716 3.911969 2.172844 3.428317 1.097259 3.509073 5.645660 3.730954 2.493678 5.417378 5.007904 2.512315 4.338811 0.000000 7.066316 7.193618 7.155232 2.822051 5.093879 2.203563 6.518663 4.840532 4.407337 3.810207 3.240294 1.105086 6.853678 3.104883 2.542425 7.261940 5.720542 5.082012 4.123423 3.138516 0.000000 8.417037 8.266479 8.602420 3.511611 6.214130 2.204408 7.722745 5.643965 5.670787 4.342164 4.373330 1.105552 8.133908 2.516191 2.520226 8.301273 6.406687 6.464879 4.250877 4.309418 1.790861 0.000000 7.389277 6.693599 7.195270 2.817764 5.086744 2.203585 6.514164 4.360213 4.869314 3.184369 3.846128 1.105149 6.705459 2.545070 3.105229 7.098289 4.990121 5.783865 3.038558 4.189735 1.784083 1.790707 0.000000 0.996702 3.722293 2.194217 5.502802 2.967449 6.950525 1.998209 4.278903 3.162418 5.371960 4.537569 7.496714 2.355980 7.649706 7.239386 2.817834 4.665044 2.638282 6.361763 5.071116 7.089049 8.572213 7.501779 0.000000 4.367870 0.996002 2.422374 6.097238 3.954771 7.421017 3.307578 3.927986 5.156999 5.103728 6.096555 7.629364 1.966460 7.747356 8.240385 3.537366 3.359033 5.581949 5.486404 7.067966 7.582769 8.685397 7.033374 4.262321 0.000000 C10H12O3 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 0 168.10519999999997 AuxInfo=1/0/N:12,6,10,11,8,9,4,5,7,13,1,2,3/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,13.1/rA:25OOO1C3C3CCC3C3C3C3CC3HHHHHHHHHHHH/rB:;;;;s4;s1s5;s5;s5;s4s8;s4s9;s6;s2s3s7;s6;s6;s7;s8;s9;s10;s11;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6377322 0.3959029 0.3627765 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= 5253 NPrTT= 26874 LenC2= 4852 LenP2D= 16660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.27D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.873809520536 -612.840356162020 0.033453358516 -613.050664858557 -0.210308696537 -613.069385301407 -0.018720442850 -613.162030892555 -0.092645591148 -613.165248386464 -0.003217493909 -613.165556536022 -0.000308149558 -613.165684956133 -0.000128420111 -613.165690559325 -0.000005603192 -613.165693177036 -0.000002617711 -613.165693331569 -0.000000154533 -613.165693369138 -0.000000037569 -613.165693400541 -0.000000031403 -613.165693405965 -0.000000005424 -613.165693406440 -0.000000000475 -613.165693406470 -0.000000000030 -613.165693406484 -0.000000000014 -613.165693406 17 6.101960645498e+02 -2.951867977992e+03 9.686347430610e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.38D+02 8.24D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 6.42D+01 1.83D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 2.22D-01 5.56D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 6.25D-05 9.14D-04. 47 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 9.81D-09 7.56D-06. 5 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 6.50D-13 1.05D-07. 3 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 3.47D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.459 -0.753 111.993 -0.972 12.376 81.844 244.330 -5.462 222.924 -6.351 47.656 148.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT898.200S 2018-03-20T10:40:18.000+01:00 -18.83591 -18.79188 -18.76967 -10.05834 -9.98277 -9.92018 -9.91383 -9.90698 -9.90500 -9.90415 -9.90370 -9.90092 -9.88717 -1.04312 -0.96704 -0.94018 -0.78288 -0.72686 -0.68936 -0.67421 -0.64374 -0.58463 -0.55782 -0.54944 -0.51571 -0.49402 -0.46606 -0.44848 -0.42535 -0.41880 -0.41164 -0.39420 -0.38126 -0.37371 -0.36942 -0.36157 -0.35227 -0.33302 -0.31333 -0.30835 -0.30110 -0.29746 -0.29156 -0.28863 -0.26402 -0.23471 -0.22631 -0.21414 -0.07380 -0.03932 -0.03329 0.01729 0.04650 0.08343 0.09360 0.10052 0.10790 0.11969 0.12308 0.14201 0.14735 0.15512 0.16243 0.16659 0.17164 0.17929 0.18051 0.18825 0.20136 0.20901 0.22186 0.22639 0.23892 0.25634 0.26293 0.26903 0.27563 0.29564 0.31209 0.31750 0.32473 0.34225 0.35635 0.36018 0.36894 0.37587 0.38341 0.39218 0.39987 0.40829 0.41408 0.42032 0.43423 0.43843 0.45818 0.46144 0.48366 0.49049 0.52392 0.54085 0.54829 0.57001 0.58923 0.60608 0.63097 0.64479 0.65848 0.68478 0.71091 0.74354 0.75709 0.76223 0.77324 0.80001 0.82693 0.85742 0.87789 0.89225 0.90778 0.93546 0.94765 0.96795 0.98533 1.00438 1.03375 1.04784 1.05694 1.07894 1.08990 1.09316 1.11542 1.12043 1.20332 1.22021 1.26060 1.34302 1.36637 1.47418 1.57615 1.65566 1.70963 22.28979 22.41125 22.53210 22.57363 22.57821 22.60621 22.65131 22.66781 22.71864 22.78990 41.42812 41.49469 41.51661 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 O O O C C C C C C C C C C H H H H H H H H H H H H -0.447388 -0.401896 -0.237193 0.495381 0.366616 -0.532103 -0.273362 -0.362193 -0.384767 -0.400313 -0.401472 -0.671687 0.164045 0.208849 0.210491 0.271121 0.253250 0.264319 0.231507 0.232399 0.223264 0.217056 0.221667 0.364482 0.387925 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.082906 -0.013971 -0.237193 0.495381 0.366616 -0.112762 -0.002241 -0.108942 -0.120448 -0.168805 -0.169073 -0.009700 0.164045 0.00000 5.27194351e-01 -9.63663734e-01 1.10574103e-01 1.52458693e+02 -7.52799191e-01 1.11992768e+02 -9.72033177e-01 1.23761678e+01 8.18436331e+01 -16.5322 -8.1825 0.0007 0.0008 0.0009 2.4377 9.2155 26.3240 51.1507 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 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 -6.6653 26.2345 51.1434 75.9311 131.2934 182.0270 208.7037 227.9968 275.4956 330.3429 372.2500 376.5526 383.6540 409.0848 422.9258 527.2123 540.4599 589.4514 624.5537 636.3627 668.1217 718.6348 770.5264 784.0120 807.6827 851.7434 860.4595 875.5736 962.8056 968.8239 983.0782 1009.0139 1016.0742 1045.3995 1061.2703 1068.9586 1126.5255 1171.0854 1195.3708 1212.0770 1217.1624 1240.7749 1258.4537 1300.5145 1310.5859 1312.3586 1372.3080 1387.5944 1391.3798 1407.5478 1471.7710 1473.6211 1489.0640 1501.9174 1584.1386 1620.1642 1646.4264 2979.2931 2986.6800 3037.6630 3037.8337 3078.3474 3083.6651 3116.6308 3120.3139 3145.7416 3164.0659 3476.6438 3508.3360 2.6262 4.0330 6.4921 6.0693 4.6242 2.8605 2.8855 1.6652 4.7202 3.7548 2.3242 1.4743 4.2601 2.5934 3.2827 2.9954 2.8008 2.0485 3.4242 6.4212 2.8234 3.4934 3.9167 1.1671 2.3260 1.5023 2.4027 2.5351 1.3614 2.3748 1.3635 4.5914 3.0224 1.5194 2.0564 2.1983 1.2911 2.1568 1.3090 1.3549 2.2273 1.2595 1.4151 1.7552 1.4927 1.3020 2.1986 1.2072 2.5447 2.5220 1.0432 1.0735 1.1024 2.4139 6.8829 6.3577 8.6797 1.0349 1.0597 1.1016 1.0846 1.1001 1.1012 1.0883 1.0895 1.0955 1.0938 1.0651 1.0641 0.0001 0.0016 0.0100 0.0206 0.0470 0.0558 0.0740 0.0510 0.2111 0.2414 0.1898 0.1232 0.3694 0.2557 0.3459 0.4905 0.4820 0.4194 0.7870 1.5321 0.7426 1.0629 1.3701 0.4227 0.8940 0.6422 1.0481 1.1450 0.7435 1.3133 0.7764 2.7542 1.8385 0.9783 1.3646 1.4800 0.9654 1.7428 1.1020 1.1728 1.9441 1.1425 1.3204 1.7491 1.5106 1.3212 2.4395 1.3695 2.9025 2.9439 1.3313 1.3735 1.4402 3.2082 10.1767 9.8325 13.8625 5.4121 5.5696 5.9889 5.8972 6.1422 6.1696 6.2281 6.2497 6.3871 6.4519 7.5852 7.7165 0.3122 0.5713 0.7114 1.2490 1.9237 2.9197 0.3611 2.8561 6.1434 11.5341 28.1219 92.9313 2.2794 18.9941 13.4063 25.1951 16.1120 90.5507 38.8755 2.0629 94.7538 3.7304 3.1312 2.5674 36.6581 3.0697 12.7932 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