Gaussian 09 GINC-KIMIK2078 CBGUSER 000264814 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:9,14,15,6,12,13,7,8,10,11,5,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:9.3,10.3,12.1,13.1/rA:34OOO1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20457.inp" -scrdir="/scratch/" chk=000264814.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 000264814 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 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 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 R33 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 12 11 13 10 11 6 7 8 9 16 17 10 18 19 11 20 21 22 23 24 14 25 26 15 27 28 29 30 31 32 33 34 1.3686 1.4653 1.3821 1.4617 1.2087 1.2029 1.5033 1.4927 1.4951 1.527 1.1104 1.1187 1.5197 1.1197 1.1128 1.5192 1.1245 1.1116 1.1004 1.0957 1.0954 1.5139 1.1052 1.105 1.5147 1.1048 1.1047 1.097 1.1009 1.0965 1.1011 1.0971 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 10 11 6 6 7 5 5 5 9 9 16 5 5 5 10 10 18 5 5 5 11 11 20 6 6 6 22 22 23 1 1 3 2 2 4 1 1 1 14 14 25 2 2 2 15 15 27 12 12 12 29 29 30 13 13 13 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 7 8 8 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 3 7 7 4 8 8 14 25 26 25 26 26 15 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.1887 118.1983 111.144 111.3141 111.3256 109.6845 112.9374 107.6825 110.65 109.2512 106.4912 108.5281 108.4547 114.7441 109.3437 108.6275 107.0483 107.1162 110.1352 114.5345 107.4059 110.3315 107.1194 110.8925 112.4574 110.9016 106.864 107.6636 107.8401 123.1856 108.623 128.1387 122.2053 108.0602 129.7042 109.9501 100.6805 108.3472 113.4419 112.7552 110.8979 109.9212 108.4326 101.0387 112.5742 113.2601 110.9147 111.7093 111.0909 111.3943 107.3079 107.7809 107.3405 111.0413 111.6354 111.5098 107.1663 107.4059 107.8643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 12 12 10 10 10 13 13 11 11 11 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 5 5 20 20 21 21 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 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 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 7 14 25 26 4 8 15 27 28 9 16 17 9 16 17 10 18 19 10 18 19 11 20 21 11 20 21 22 23 24 22 23 24 22 23 24 1 3 1 3 1 3 2 4 2 4 2 4 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 -2.6384 179.8094 77.524 -162.5332 -46.1112 0.8075 178.9855 -77.3307 46.1174 162.7581 -74.178 49.7463 167.0327 161.1105 -74.9652 42.3212 164.186 45.4926 -74.1193 -71.109 170.1976 50.5856 -80.6978 162.7966 41.9995 154.6928 38.1872 -82.6099 -49.1854 70.4037 -168.752 -174.4362 -54.847 65.9972 68.6311 -171.7798 -50.9356 -113.3561 69.2486 4.7746 -172.6207 121.2764 -56.1189 89.6957 -92.3082 -152.009 25.987 -35.5762 142.4198 51.327 -68.4592 171.9242 -60.5301 179.6837 60.0671 172.3502 52.564 -67.0526 68.3381 -51.1856 -171.9187 -52.6517 -172.1754 67.0916 -179.4856 60.9907 -59.7424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7384 LenP2D= 23688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.22D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 154 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00109 0.00195 0.00416 0.00460 0.00526 0.00562 0.00579 0.00787 0.00827 0.01485 0.02266 0.02464 0.04341 0.04441 0.04686 0.04809 0.05120 0.05206 0.05245 0.05375 0.05458 0.05565 0.05638 0.05660 0.05727 0.05795 0.05804 0.05868 0.06194 0.06416 0.09295 0.09939 0.10113 0.11620 0.11806 0.12829 0.13516 0.13564 0.13749 0.13941 0.14921 0.15846 0.15926 0.15946 0.15999 0.16020 0.16069 0.16125 0.16292 0.18973 0.19967 0.20583 0.21503 0.22682 0.23485 0.23593 0.24222 0.25293 0.26529 0.27712 0.28445 0.28852 0.29958 0.30520 0.30950 0.31134 0.31312 0.31730 0.31821 0.32006 0.32191 0.32576 0.32867 0.33010 0.33167 0.33210 0.33266 0.33523 0.33629 0.33696 0.33974 0.34021 0.34091 0.34172 0.34314 0.34486 0.35365 0.36618 0.37005 0.37725 0.47260 0.50061 0.52914 0.70430 0.72243 RFO step: Lambda=-1.75154008D-08. 1 2 3 0.00155110 0.00000125 0.00000000 0.00000076 0.00000000 0.00000000 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 R33 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 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.64017 2.83070 2.64762 2.82589 2.36478 2.36145 2.81537 2.77921 2.78003 2.90975 2.11714 2.08287 2.88916 2.08192 2.12316 2.88654 2.08630 2.11719 2.08415 2.08942 2.08968 2.89324 2.08153 2.08627 2.89353 2.08735 2.08227 2.08572 2.08421 2.08973 2.08387 2.08555 2.09015 2.03492 2.03221 1.96583 1.99304 1.97088 1.96810 1.94189 1.86824 1.92353 1.88448 1.87336 1.99357 1.90768 1.97675 1.86996 1.85999 1.84739 1.98194 1.89750 1.98363 1.85548 1.87203 1.86565 1.91072 1.96785 1.92130 1.89051 1.89820 1.87367 2.15391 1.90337 2.22551 2.15428 1.89227 2.23660 1.93252 1.80583 1.89224 1.95812 1.94496 1.92448 1.93218 1.89449 1.80829 1.94200 1.95756 1.92413 1.93639 1.93409 1.91426 1.90295 1.88827 1.88660 1.93224 1.93581 1.91555 1.90006 1.88907 1.88999 0.04576 -3.06722 1.48161 -2.70039 -0.65709 -0.04281 3.10720 -1.48326 0.65304 2.69815 -1.29033 0.88125 2.92297 2.71455 -1.39706 0.64465 2.77098 0.67658 -1.37838 -1.22272 2.96607 0.91110 -1.18044 3.04126 0.96594 2.82692 0.76544 -1.30988 -0.99716 1.10858 -3.08290 3.10441 -1.07304 1.01866 1.06323 -3.11422 -1.02252 -2.74190 0.42979 -0.62652 2.54518 1.34482 -1.76667 -3.11627 0.03426 -1.03066 2.11987 0.96038 -2.17228 0.97322 -1.14334 3.05829 -1.03462 3.13201 1.05045 3.08091 0.96436 -1.11721 1.13256 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0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00005 0.00004 0.00002 -0.00005 -0.00009 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00002 0.00004 0.00005 0.00005 0.00000 0.00000 0.00000 -0.00010 -0.00011 -0.00010 -0.00005 -0.00006 -0.00006 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00013 0.00016 0.00013 0.00016 0.00014 0.00016 0.00004 0.00000 0.00003 -0.00001 0.00006 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00004 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-0.00022 -0.00027 -0.00024 -0.00019 -0.00025 -0.00002 -0.00001 -0.00003 -0.00004 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00005 -0.00002 0.00001 -0.00005 -0.00003 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00006 0.00004 0.00000 0.00001 0.00005 -0.00004 0.00010 -0.00007 0.00002 -0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00001 -0.00004 0.00000 0.00003 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00007 -0.00002 -0.00002 0.00002 0.00008 0.00003 -0.00033 -0.00030 -0.00033 0.00002 -0.00017 0.00012 0.00014 0.00011 0.00018 0.00014 0.00016 0.00026 0.00022 0.00024 0.00031 0.00030 0.00033 0.00026 0.00025 0.00027 -0.00009 -0.00007 0.00003 -0.00002 0.00000 0.00010 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00198 -0.00203 -0.00195 -0.00201 -0.00197 -0.00202 0.00012 -0.00008 0.00008 -0.00012 0.00002 -0.00018 0.00015 0.00016 0.00018 0.00015 0.00016 0.00017 0.00016 0.00017 0.00018 -0.00023 -0.00018 -0.00023 -0.00026 -0.00020 -0.00026 -0.00022 -0.00017 -0.00022 2.64014 2.83069 2.64759 2.82586 2.36478 2.36147 2.81534 2.77922 2.78002 2.90976 2.11713 2.08287 2.88917 2.08193 2.12313 2.88656 2.08632 2.11719 2.08416 2.08943 2.08968 2.89325 2.08152 2.08627 2.89353 2.08737 2.08226 2.08572 2.08421 2.08974 2.08388 2.08556 2.09016 2.03488 2.03216 1.96580 1.99305 1.97083 1.96807 1.94190 1.86828 1.92351 1.88450 1.87336 1.99351 1.90772 1.97674 1.86997 1.86004 1.84735 1.98205 1.89744 1.98364 1.85544 1.87205 1.86561 1.91073 1.96786 1.92129 1.89050 1.89821 1.87368 2.15395 1.90333 2.22550 2.15424 1.89227 2.23664 1.93255 1.80580 1.89224 1.95815 1.94494 1.92447 1.93221 1.89450 1.80828 1.94200 1.95756 1.92410 1.93644 1.93407 1.91429 1.90293 1.88826 1.88659 1.93221 1.93579 1.91562 1.90004 1.88905 1.89001 0.04584 -3.06719 1.48128 -2.70069 -0.65742 -0.04279 3.10703 -1.48314 0.65318 2.69827 -1.29014 0.88139 2.92312 2.71481 -1.39684 0.64489 2.77128 0.67689 -1.37806 -1.22247 2.96632 0.91138 -1.18053 3.04119 0.96597 2.82690 0.76544 -1.30979 -0.99717 1.10856 -3.08291 3.10443 -1.07302 1.01869 1.06325 -3.11420 -1.02249 -2.74388 0.42776 -0.62847 2.54317 1.34285 -1.76869 -3.11614 0.03418 -1.03058 2.11974 0.96040 -2.17246 0.97337 -1.14318 3.05846 -1.03447 3.13217 1.05063 3.08107 0.96452 -1.11702 1.13233 -0.97886 -3.06658 -0.97602 -3.08721 1.10825 -3.14052 1.03148 -1.05624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.006289 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.843008e-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 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 10 12 11 13 10 11 6 7 8 9 16 17 10 18 19 11 20 21 22 23 24 14 25 26 15 27 28 29 30 31 32 33 34 1.3971 1.4979 1.4011 1.4954 1.2514 1.2496 1.4898 1.4707 1.4711 1.5398 1.1203 1.1022 1.5289 1.1017 1.1235 1.5275 1.104 1.1204 1.1029 1.1057 1.1058 1.531 1.1015 1.104 1.5312 1.1046 1.1019 1.1037 1.1029 1.1058 1.1027 1.1036 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 10 11 6 6 7 5 5 5 9 9 16 5 5 5 10 10 18 5 5 5 11 11 20 6 6 6 22 22 23 1 1 3 2 2 4 1 1 1 14 14 25 2 2 2 15 15 27 12 12 12 29 29 30 13 13 13 32 32 33 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 7 8 8 9 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 22 23 24 23 24 24 3 7 7 4 8 8 14 25 26 25 26 26 15 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 116.5925 116.4373 112.6335 114.193 112.923 112.7637 111.2622 107.0424 110.2099 107.973 107.3358 114.2234 109.3018 113.2592 107.141 106.5694 105.8475 113.557 108.719 113.6534 106.3109 107.2594 106.8941 109.4764 112.7494 110.0825 108.3183 108.7591 107.3535 123.4098 109.0548 127.5121 123.431 108.419 128.148 110.7253 103.4664 108.4172 112.1921 111.4378 110.2647 110.7056 108.5463 103.6075 111.2686 112.1597 110.2444 110.9471 110.815 109.6793 109.0311 108.19 108.0945 110.7089 110.9136 109.7529 108.8652 108.2357 108.2886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 12 12 10 10 10 13 13 11 11 11 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 5 5 20 20 21 21 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 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 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 7 14 25 26 4 8 15 27 28 9 16 17 9 16 17 10 18 19 10 18 19 11 20 21 11 20 21 22 23 24 22 23 24 22 23 24 1 3 1 3 1 3 2 4 2 4 2 4 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 2.6219 -175.739 84.8901 -154.7209 -37.6487 -2.4528 178.0295 -84.9845 37.4165 154.5928 -73.9303 50.4921 167.4736 155.5321 -80.0455 36.936 158.7652 38.7654 -78.9754 -70.0569 169.9433 52.2025 -67.6342 174.2515 55.3443 161.9706 43.8563 -75.0509 -57.1331 63.5167 -176.6373 177.8693 -61.4808 58.3652 60.9183 -178.4319 -58.5859 -157.0996 24.6254 -35.8969 145.828 77.0523 -101.2227 -178.549 1.9629 -59.0525 121.4594 55.0257 -124.4624 55.7612 -65.5084 175.2269 -59.2793 179.4511 60.1864 176.5231 55.2535 -64.0112 64.891 -56.0745 -175.6887 -55.9072 -176.8727 63.513 -179.9257 59.1088 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 198.11129999999991 AuxInfo=1/0/N:9,14,15,6,12,13,7,8,10,11,5,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:9.3,10.3,12.1,13.1/rA:34OOO1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.174398 0.000000 2.268209 5.258633 0.000000 5.289941 2.264791 4.160409 0.000000 3.324304 3.073956 3.076342 3.231799 0.000000 4.448397 3.080009 4.532441 4.084638 1.503330 0.000000 2.347560 4.490281 2.457495 4.408543 1.492708 2.471252 0.000000 4.210419 2.349460 3.062846 2.467721 1.495060 2.475702 2.467098 0.000000 4.461339 4.230321 5.234707 4.981772 2.477559 1.527020 3.073721 3.788909 0.000000 1.368591 5.166864 1.208674 4.379160 2.445307 3.777575 1.519739 3.010576 4.251203 0.000000 5.103477 1.382104 4.021324 1.202898 2.424873 3.099221 3.723843 1.519175 4.219674 4.067732 0.000000 1.465329 7.201467 2.737215 5.927571 4.595390 5.821775 3.734268 5.270069 5.807507 2.432051 5.997394 0.000000 7.331496 1.461666 6.457625 2.727348 4.381014 4.287694 5.842567 3.733191 5.184640 6.414698 2.440459 8.253908 0.000000 2.439866 8.177393 3.137781 6.961695 5.519266 6.756786 4.403807 6.034540 6.880492 3.105936 6.959512 1.513912 9.328179 0.000000 8.195560 2.437142 6.957797 3.138229 5.387707 5.510487 6.753961 4.392321 6.564065 7.158550 3.110025 8.995780 1.514736 9.958517 0.000000 4.910060 3.642279 4.904729 4.890602 2.189518 1.110361 2.695784 2.897326 2.181877 4.168778 3.792851 6.340024 4.918830 7.081947 6.029489 0.000000 5.325245 2.231656 5.153141 3.694137 2.129084 1.118655 3.411446 2.564417 2.170164 4.569757 2.677111 6.617654 3.299117 7.618166 4.589422 1.785912 0.000000 2.342083 5.163113 3.311496 5.205081 2.130740 2.591427 1.119693 3.420391 2.628306 2.165781 4.534162 3.805115 6.449975 4.534677 7.514664 2.788511 3.669910 0.000000 3.092018 4.838597 2.787647 5.003050 2.203890 2.909587 1.112823 2.726663 3.739577 2.151364 4.189618 4.392708 6.273186 4.733462 7.064938 2.706450 3.818396 1.795188 0.000000 3.877247 3.253411 2.217358 2.666064 2.158032 3.434954 2.573131 1.124481 4.627242 2.567021 2.143450 4.726919 4.520396 5.333706 4.934252 3.792842 3.665745 3.661672 2.747610 0.000000 5.012282 2.456036 3.791715 3.259051 2.202521 2.672911 2.973531 1.111615 4.167328 3.762063 2.171886 6.139993 3.885378 6.749014 4.418730 2.690654 2.663213 3.888942 2.838119 1.798902 0.000000 4.292041 4.251816 5.176724 4.613520 2.653816 2.177384 3.383078 3.947781 1.100358 4.233963 4.091670 5.483163 5.027725 6.724395 6.430286 3.098919 2.572372 2.997520 4.269067 4.704859 4.563376 0.000000 4.025411 5.143343 5.149010 5.709369 2.842470 2.193327 2.873134 4.278241 1.095717 4.034876 4.967978 5.398052 6.196598 6.362177 7.526441 2.521055 3.100670 2.074763 3.484321 4.949982 4.649382 1.763781 0.000000 5.534008 4.594193 6.302234 5.679139 3.430571 2.173753 4.092644 4.588601 1.095399 5.333909 4.876357 6.875223 5.378019 7.945224 6.820350 2.568081 2.455437 3.617227 4.631519 5.528227 4.810131 1.772611 1.770851 0.000000 1.992246 7.757228 3.750898 6.527345 5.114601 6.180570 4.314907 5.987771 5.889733 3.240525 6.620761 1.105239 8.739955 2.201084 9.595172 6.755430 6.993460 4.124020 5.072677 5.585542 6.890470 5.466462 5.406140 6.900152 0.000000 2.094636 6.849228 2.560154 5.297472 4.602715 5.947148 4.035235 5.054117 6.059356 2.617394 5.563009 1.104977 7.789634 2.192486 8.419849 6.576698 6.593441 4.321940 4.754760 4.426017 6.008758 5.617690 5.840169 7.135423 1.820381 0.000000 7.121976 2.092412 6.446454 2.540356 4.461366 4.471956 5.929386 4.041839 5.109775 6.360056 2.623719 7.944383 1.104782 9.133752 2.190839 5.290671 3.567253 6.454847 6.533864 4.760482 4.459545 4.723150 6.125831 5.342552 8.332770 7.424014 0.000000 7.919316 1.993812 7.207395 3.741723 4.796312 4.346242 6.259824 4.320883 5.153892 7.036035 3.254806 8.953817 1.104741 10.036188 2.199213 4.858981 3.248279 6.752009 6.634786 5.245605 4.296669 5.118960 6.209899 5.123284 9.387468 8.584523 1.819994 0.000000 2.652606 8.585935 3.705592 7.610782 5.734582 6.815258 4.443538 6.395308 6.846789 3.420162 7.460825 2.173475 9.811051 1.097010 10.526458 7.013604 7.773940 4.380044 4.648277 5.796680 7.008936 6.814909 6.180748 7.864514 2.572311 3.105562 9.667719 10.431136 0.000000 2.778790 7.855683 2.615014 6.647729 5.367100 6.684174 4.270609 5.630185 7.049480 2.936027 6.618342 2.168744 9.043225 1.100914 9.540921 6.935304 7.493958 4.643917 4.421281 4.798014 6.256679 6.976435 6.617694 8.126698 3.112517 2.506929 8.949844 9.785538 1.770324 0.000000 3.398701 9.076051 4.023831 7.690876 6.517285 7.780928 5.468884 6.987203 7.853250 4.119682 7.812050 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3.532192 3.958596 1.102887 4.411667 4.128500 6.357440 6.318143 7.515996 6.763068 3.104231 2.484416 3.205307 4.430340 4.659401 4.653077 0.000000 4.355261 6.346711 4.920146 4.828777 2.854571 2.215880 2.916944 4.289204 1.105673 4.008566 5.007378 5.729063 7.405382 6.830658 7.979505 2.581560 3.098459 2.133930 3.607022 4.920789 4.746718 1.790363 0.000000 5.973686 6.238240 6.113387 4.486955 3.470487 2.182439 4.116648 4.618352 1.105809 5.377943 4.922949 7.367378 7.072981 8.399580 7.826669 2.521622 2.479612 3.633671 4.672206 5.517867 4.931798 1.795434 1.781764 0.000000 2.055629 8.352526 3.761190 8.003791 5.645742 6.681355 4.420797 6.387424 6.650446 3.285164 7.551923 1.101497 9.609043 2.198033 9.546264 6.945440 7.616687 4.288065 4.764785 5.842800 6.966187 6.692991 5.914143 7.642743 0.000000 2.123112 7.089542 2.454256 6.875901 4.971478 6.246742 4.059725 5.443916 6.409355 2.587900 6.408804 1.104004 8.234640 2.190540 7.996093 6.710954 7.006961 4.292716 4.577879 4.727981 6.172623 6.259278 5.936597 7.492710 1.809558 0.000000 8.251190 2.122988 6.387282 2.451548 5.024286 5.220740 6.376417 4.046435 6.219607 6.864436 2.585932 9.126756 1.104578 9.576879 2.188984 5.832312 4.337089 7.130417 6.730512 4.498555 4.280586 5.944226 7.163298 6.589381 10.028530 8.733421 0.000000 8.570566 2.055653 6.577982 3.761177 5.714441 6.165600 6.853232 4.407962 7.395858 7.185633 3.287083 9.317468 1.101888 9.482476 2.198064 6.594303 5.433127 7.774572 6.987154 4.569760 4.385648 7.253933 8.229426 7.862112 10.318662 8.960064 1.810127 0.000000 2.725960 8.096881 4.025007 8.406571 5.926064 7.041206 4.590803 6.247682 7.499172 3.620024 7.612172 2.184150 9.480612 1.103714 9.609330 7.011352 7.937632 4.826958 4.346114 5.573481 6.470385 7.793168 6.879966 8.460145 2.551865 3.107719 10.065868 9.951371 0.000000 2.801007 6.838669 2.880906 7.381357 5.333103 6.673918 4.290279 5.333693 7.318378 3.041987 6.527748 2.181880 8.131470 1.102916 8.109570 6.827885 7.399627 4.866528 4.197484 4.447215 5.668840 7.450448 6.927034 8.357751 3.110754 2.514688 8.821880 8.585439 1.796800 0.000000 3.446244 8.491390 4.156340 8.811784 6.690969 7.969624 5.532260 6.916308 8.357277 4.202356 8.081697 2.169621 9.737297 1.105836 9.583155 8.152675 8.783192 5.840862 5.552747 6.071418 7.335335 8.430817 7.798897 9.398456 2.539374 2.554294 10.399405 10.253458 1.789715 1.787988 0.000000 7.542496 2.792477 5.387679 2.875189 5.136346 5.850996 6.272943 4.301867 6.605790 6.209773 3.033220 8.072893 2.180536 8.593446 1.102735 6.708905 5.286537 7.054025 6.866039 4.245402 5.006261 6.039375 7.359811 7.267013 8.975813 7.423398 2.514763 3.109837 9.314035 7.861640 9.228928 0.000000 7.843984 2.726028 5.562053 4.027674 5.779328 6.682158 6.719077 4.612961 7.695001 6.517193 3.624358 8.237528 2.183794 8.440121 1.103627 7.358992 6.198072 7.666777 7.083921 4.282151 5.074821 7.301212 8.368685 8.414819 9.248417 7.635585 3.106597 2.550118 9.145250 7.548551 9.014822 1.794725 0.000000 9.124197 3.444898 6.919844 4.149346 6.584928 7.181631 7.755195 5.539901 8.067763 7.763882 4.199136 9.641601 2.170864 10.002634 1.106060 7.919449 6.473042 8.598465 8.201006 5.512708 5.984662 7.579457 8.898351 8.616963 10.596172 9.016453 2.550202 2.542495 10.695419 9.169126 10.617296 1.789620 1.790940 0.000000 0.7653040 0.2725641 0.2161322 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= 183 183 183 183 184 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7325 LenP2D= 23335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.26D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -746.766300599072 -746.724576548297 0.041724050775 -746.989557261008 -0.264980712712 -747.063047766423 -0.073490505415 -747.139078763464 -0.076030997041 -747.142540503816 -0.003461740352 -747.142716566038 -0.000176062222 -747.142751197047 -0.000034631008 -747.142758789758 -0.000007592712 -747.142771582168 -0.000012792410 -747.142771692106 -0.000000109938 -747.142771911855 -0.000000219749 -747.142771947736 -0.000000035881 -747.142771971762 -0.000000024026 -747.142771972326 -0.000000000564 -747.142771972381 -0.000000000055 -747.142771972375 0.000000000006 -747.142771972 17 7.443230452439e+02 -3.869483398773e+03 1.316961172937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84443845e-02 7.81909472e-01 5.79890431e-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 33 34 8 8 8 8 7 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 1 -0.001439261 0.019986802 -0.001204794 0.002711134 0.010472043 0.017611358 0.011664970 -0.068230694 -0.003376127 -0.011641809 -0.032734071 -0.063700223 0.003148191 -0.001225973 0.019431423 0.007464875 -0.001548514 -0.013205847 0.000057613 0.011403961 -0.004148978 -0.012617942 -0.015800075 -0.006810575 -0.000032950 0.004278146 -0.003065023 -0.007979411 0.058749518 0.013009105 0.002860740 0.018483272 0.057560058 -0.001717341 0.004796567 -0.009460503 0.004905833 0.008893993 -0.001368701 -0.004824162 -0.008759918 0.005132892 0.002155122 -0.010149850 -0.003234149 -0.002036432 -0.002167423 0.004374056 -0.010413226 -0.000271840 0.002144227 0.003638461 -0.012663127 -0.001374952 0.004275319 -0.002178461 0.002852870 0.006047527 0.012358406 -0.000743393 0.000981471 0.004247335 0.000444841 0.001493171 -0.002449654 -0.002092410 -0.005108471 0.002713265 0.002659465 0.003288048 0.005571523 0.002783754 -0.003067183 -0.006323564 -0.002821040 -0.002587562 -0.001080411 -0.001057156 0.002973799 -0.000454394 -0.001376691 0.004234588 -0.001773035 -0.005715599 -0.001960476 0.005171563 0.001237785 0.001729344 -0.001231186 -0.000456143 -0.003639463 -0.001471575 -0.004611112 -0.001361478 0.000223273 -0.001679074 0.001415186 0.001507247 0.005318420 0.005381775 0.001656852 -0.003057762 0.068230694 0.014315877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -747.161116235184 -747.161211857080 -0.000095621896 -747.161126255544 0.000085601536 -747.161124593525 0.000001662019 -747.161126664292 -0.000002070767 -747.161126710754 -0.000000046462 -747.161126730621 -0.000000019867 -747.161126733927 -0.000000003306 -747.161126733927 0.000000000000 -747.161126733986 -0.000000000060 -747.161126734012 -0.000000000026 -747.161126734 11 7.436234659983e+02 -3.822004003671e+03 1.293715146038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 402653184 MDV= 244702018 LenX= 244702018 LenY= 244666233 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806291 -18.796724 -18.763773 -18.755019 -13.996209 -10.030597 -10.022016 -9.958115 -9.951525 -9.940487 -9.930316 -9.916069 -9.896850 -9.888460 -9.877625 -1.008227 -0.999060 -0.931994 -0.923232 -0.846484 -0.713781 -0.704186 -0.679559 -0.671577 -0.621672 -0.584884 -0.572171 -0.532087 -0.499569 -0.487449 -0.459480 -0.453287 -0.433136 -0.427120 -0.421283 -0.408049 -0.404657 -0.401987 -0.386179 -0.377830 -0.372947 -0.370775 -0.363333 -0.348899 -0.344688 -0.333353 -0.332358 -0.323355 -0.317311 -0.314807 -0.307468 -0.296477 -0.291603 -0.287675 -0.258683 -0.249196 -0.231674 -0.220760 -0.166655 -0.047451 -0.037637 0.047562 0.057139 0.076135 0.091861 0.095533 0.101093 0.106446 0.109656 0.113083 0.121201 0.131170 0.140804 0.145854 0.149067 0.157146 0.159395 0.164323 0.166342 0.170404 0.172209 0.182646 0.186767 0.189879 0.194648 0.197300 0.200044 0.206072 0.213200 0.215775 0.222623 0.238909 0.250584 0.255645 0.258985 0.267713 0.271653 0.275798 0.284471 0.287258 0.293755 0.303339 0.307171 0.317849 0.321721 0.349366 0.357251 0.366247 0.369869 0.374441 0.380990 0.410180 0.411831 0.424423 0.429845 0.445512 0.451010 0.461488 0.482157 0.499786 0.509694 0.533423 0.539183 0.547056 0.593633 0.626650 0.651937 0.693399 0.724002 0.762138 0.780753 0.788493 0.800012 0.816515 0.824013 0.833358 0.852774 0.861694 0.873611 0.884156 0.898133 0.917623 0.927960 0.932138 0.958830 0.985730 1.004788 1.013203 1.027666 1.034578 1.051835 1.075918 1.082056 1.085320 1.090299 1.095128 1.103854 1.117142 1.126696 1.143557 1.164084 1.193618 1.209720 1.247818 1.289432 1.311270 1.385573 1.430903 1.532554 1.664774 1.679687 1.717283 1.741718 22.387077 22.415032 22.482865 22.490416 22.536238 22.607826 22.610681 22.617625 22.640426 22.651192 31.533824 41.504876 41.514545 41.535184 41.553868 29.115898 29.115891 29.116995 29.116940 22.049514 15.957165 15.957165 15.959738 15.959803 15.956214 15.955866 15.959017 15.956909 15.956902 15.957080 2.485475 2.484558 2.811005 2.810690 1.781263 1.541497 1.531727 1.451445 1.547644 1.613002 1.581369 1.535623 1.479236 1.703177 1.630015 1.368767 1.250319 1.276034 1.396081 1.542713 1.448108 1.492178 1.596644 1.624076 1.448348 1.360844 1.282037 1.433379 1.300905 1.331973 1.429179 1.326708 1.469404 1.373778 1.225756 1.524881 1.684268 1.407786 1.899398 2.334567 2.333798 2.411396 2.423722 1.735862 2.264278 2.260026 2.250941 2.206671 1.337372 1.066659 1.126792 1.127533 1.142259 1.175756 1.379264 1.578744 1.633333 1.275234 1.521374 1.467578 1.016433 1.112368 1.092578 1.232033 1.231951 1.157773 1.145801 1.444621 1.256202 1.381050 1.404179 1.196341 1.903747 1.500554 1.875164 1.475943 1.440378 1.464194 1.276718 1.482779 1.372199 1.455690 1.397665 1.530299 1.467017 1.401776 1.680713 1.744516 1.773638 1.523760 2.231247 2.267280 2.342658 1.782953 2.164340 1.956490 2.329231 1.915850 2.213577 1.951524 2.389105 2.273549 2.115467 2.134075 2.093459 2.061459 2.978722 2.071142 2.237699 2.199388 2.160302 2.587479 2.596262 2.755000 2.645059 2.532104 2.628605 2.595456 2.696085 2.744167 2.640004 2.759122 2.734094 2.874019 2.931407 2.874679 2.818869 2.740470 2.913581 2.865565 2.921787 2.779569 2.916199 2.864939 2.740236 2.624721 2.553254 2.593176 2.562424 2.571379 2.583117 2.604605 2.742634 2.679403 2.795564 2.694533 2.705959 2.819235 2.800889 2.878096 3.068190 2.837997 2.947453 3.851152 5.041590 5.027314 5.281469 5.320249 57.405736 57.404843 57.406629 57.406390 57.400982 57.386709 57.382742 57.380629 57.392445 57.385134 80.072327 105.849448 105.849644 105.842258 105.841037 7.436234659983D+02 PT30981.300S Tue Mar 6 01:17:14 2018 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 33 34 O O O O N 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 H -0.248301 -0.269749 -0.217711 -0.189740 -0.135284 -0.325666 -0.444553 -0.482008 -0.698995 0.276957 0.263134 -0.262817 -0.257706 -0.686783 -0.684700 0.189454 0.256692 0.241865 0.202932 0.277579 0.218129 0.239425 0.209964 0.215735 0.220358 0.232447 0.227270 0.214960 0.227067 0.258603 0.223622 0.260051 0.227041 0.220726 0.00000 -10.03060 -10.02202 -9.95812 -9.95153 -9.94049 -9.93032 -9.91607 -9.89685 -9.88846 -9.87762 -1.00823 -0.99906 -0.93199 -0.92323 -0.84648 -0.71378 -0.70419 -0.67956 -0.67158 -0.62167 -0.58488 -0.57217 -0.53209 -0.49957 -0.48745 -0.45948 -0.45329 -0.43314 -0.42712 -0.42128 -0.40805 -0.40466 -0.40199 -0.38618 -0.37783 -0.37295 -0.37077 -0.36333 -0.34890 -0.34469 -0.33335 -0.33236 -0.32336 -0.31731 -0.31481 -0.30747 -0.29648 -0.29160 -0.28767 -0.25868 -0.24920 -0.23167 -0.22076 -0.16665 -0.04745 -0.03764 0.04756 0.05714 0.07613 0.09186 0.09553 0.10109 0.10645 0.10966 0.11308 0.12120 0.13117 0.14080 0.14585 0.14907 0.15715 0.15940 0.16432 0.16634 0.17040 0.17221 0.18265 0.18677 0.18988 0.19465 0.19730 0.20004 0.20607 0.21320 0.21577 0.22262 0.23891 0.25058 0.25564 0.25899 0.26771 0.27165 0.27580 0.28447 0.28726 0.29376 0.30334 0.30717 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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 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 1.13242 0.85927 0.95237 0.89610 1.01773 1.18836 1.20464 0.19044 0.40583 0.42180 1.13241 0.85928 0.95077 0.89955 1.04360 1.14256 1.22621 0.23824 0.33344 0.44346 1.13253 0.85916 0.97565 0.85982 1.24601 1.06605 1.06620 0.40594 0.28787 0.34544 1.13253 0.85915 0.97645 0.85783 1.23078 1.11472 1.03174 0.39099 0.32735 0.31547 1.15935 0.83096 0.82660 0.74843 0.88125 0.89957 1.24086 0.04455 0.04985 0.41985 1.17435 0.81425 0.73315 0.62274 0.93779 0.79643 0.89081 0.17749 0.02689 0.13874 1.17426 0.81415 0.72992 0.66852 0.82498 0.92700 0.90963 0.06170 0.16318 0.17913 1.17425 0.81413 0.72849 0.67860 0.85600 0.88522 0.92415 0.09134 0.13911 0.17348 1.17425 0.81435 0.72709 0.67939 0.91075 0.88294 0.91271 0.20933 0.16179 0.20892 1.17469 0.81393 0.81190 0.23010 0.79824 0.83827 0.78353 0.04860 0.09563 0.13312 1.17469 0.81393 0.80993 0.24117 0.87810 0.77346 0.76916 0.07620 0.08439 0.12990 1.17445 0.81421 0.75133 0.60551 0.87287 0.82683 0.87293 0.13271 0.08607 0.12411 1.17445 0.81421 0.75107 0.60261 0.70228 0.96930 0.90096 0.08536 0.15169 0.10779 1.17423 0.81441 0.72798 0.67375 0.93012 0.88301 0.90528 0.22268 0.14814 0.18398 1.17423 0.81441 0.72804 0.67432 0.92627 0.91988 0.87198 0.21345 0.20633 0.13346 0.51310 0.31077 0.51484 0.24439 0.50970 0.23675 0.50437 0.27971 0.50255 0.20253 0.50494 0.27917 0.50750 0.24417 0.51326 0.28687 0.50926 0.28095 0.51595 0.25943 0.51014 0.25286 0.51055 0.25863 0.51628 0.26253 0.50864 0.26424 0.50860 0.24359 0.50691 0.27405 0.50814 0.23838 0.50856 0.26325 0.50726 0.27874 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 33 34 O O O O N 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 H -0.268968 -0.269526 -0.244676 -0.237011 -0.101279 -0.312635 -0.452463 -0.464768 -0.681511 0.271996 0.249073 -0.261001 -0.259719 -0.663579 -0.662363 0.176132 0.240767 0.253545 0.215926 0.294915 0.215894 0.248333 0.199868 0.209791 0.224615 0.237008 0.230814 0.221185 0.227116 0.247807 0.219038 0.253477 0.228194 0.214005 0.00000 -5.85638441e-01 -3.71858146e-01 7.04456946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4885 -0.9452 1.7906 2.5130 -72.3156 -89.4579 -89.3624 -2.5255 3.1256 3.5096 11.3963 -5.7459 -5.6504 -2.5255 3.1256 3.5096 -23.2745 -8.7087 -83.0646 -10.0595 -60.6520 -41.0651 -13.2969 -2.5206 -24.8162 5.5053 -4038.4553 -1588.5211 -467.9855 -27.4872 45.2522 9.0762 -147.1735 -51.3650 -163.6288 -990.2488 -838.4502 -352.6126 -26.2027 -11.7123 7.8875 0 -747.1611267 3.886E-9 7.75E-6 8.472906,-4.2719505,-4.2009555,-1.8776602,2.3238019,2.609315 C01 [X(C10H19N1O4)] -0.5856384 -0.3718581 0.7044569 @ 0.000015820 -0.000000835 -0.000000412 -0.000003564 0.000009696 -0.000008436 0.000015799 0.000000175 -0.000002168 0.000003137 -0.000001012 -0.000012172 0.000001502 0.000001396 -0.000024755 -0.000001268 0.000001651 0.000008230 -0.000030830 -0.000003346 0.000024115 0.000019936 0.000004393 0.000004548 0.000000911 -0.000006290 0.000000112 -0.000019918 0.000002327 0.000009418 0.000004776 -0.000005159 0.000024022 -0.000003375 -0.000007538 -0.000002607 -0.000014158 0.000002044 -0.000000153 0.000004221 0.000005377 0.000006599 0.000004178 -0.000000481 -0.000000944 0.000001899 0.000000932 -0.000006714 0.000004968 0.000002042 0.000002052 0.000000153 0.000004060 -0.000001325 0.000011017 0.000005448 -0.000011820 -0.000012003 -0.000007434 0.000000564 -0.000007483 -0.000002142 -0.000010226 -0.000004024 -0.000000517 -0.000001006 -0.000004800 -0.000002601 -0.000004494 -0.000000770 0.000001008 0.000001074 0.000002393 0.000000703 0.000002317 0.000001072 -0.000005003 0.000002878 0.000002778 0.000002146 -0.000001390 -0.000001497 0.000001516 -0.000000977 0.000001629 -0.000006494 -0.000000495 0.000005149 0.000002750 0.000003723 -0.000002001 -0.000003534 -0.000000416 -0.000001188 0.000000218 0.000003021 0.000001609 0.000002822 0.000002448 0.000003930 0.000001681 -0.000004614 198.11129999999991 AuxInfo=1/0/N:9,14,15,6,12,13,7,8,10,11,5,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:9.3,10.3,12.1,13.1/rA:34OOO1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000264814 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:9,14,15,6,12,13,7,8,10,11,5,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:9.3,10.3,12.1,13.1/rA:34OOO1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26113.inp" -scrdir="/scratch/" chk=000264814-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 000264814 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 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 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| 0.000171 0.000039 0.090764 0.029617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.525129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.5042681218 188 436 188 59 59 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 34 34 34 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 0 0 198.11129999999991 AuxInfo=1/0/N:9,14,15,6,12,13,7,8,10,11,5,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:9.3,10.3,12.1,13.1/rA:34OOO1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.551533 0.000000 2.333077 4.658785 0.000000 6.228294 2.335314 4.661867 0.000000 3.675010 3.703182 2.956459 2.910680 0.000000 4.739915 4.352533 4.415589 3.136934 1.489829 0.000000 2.384136 4.807859 2.496691 4.337157 1.470692 2.463521 0.000000 4.433636 2.376678 3.065532 2.500581 1.471126 2.485999 2.452049 0.000000 4.955474 5.618791 5.026511 3.936341 2.523040 1.539774 3.134084 3.809608 0.000000 1.397116 5.164024 1.251388 4.910776 2.519029 3.813783 1.528878 3.102459 4.309930 0.000000 5.701679 1.401061 4.023334 1.249627 2.508712 3.099507 3.801102 1.527493 4.259057 4.326703 0.000000 1.497944 7.382452 2.772955 7.223265 4.953139 6.137460 3.785718 5.514510 6.323695 2.463619 6.676084 0.000000 7.884061 1.495398 5.877269 2.771629 4.963581 5.443754 6.178425 3.777812 6.562416 6.487249 2.462677 8.645221 0.000000 2.492215 7.651634 3.346443 7.935519 5.680251 6.929412 4.476713 5.941779 7.372146 3.224244 7.184011 1.531039 8.960612 0.000000 8.040911 2.489961 5.843324 3.344451 5.560445 6.261305 6.683659 4.488288 7.202807 6.675688 3.223303 8.582139 1.531188 8.936556 0.000000 4.967410 4.844665 4.940348 4.020854 2.164561 1.120343 2.681655 2.941328 2.194986 4.188907 3.777552 6.429574 6.019771 7.069083 6.992392 0.000000 5.671666 3.822248 4.983797 2.439942 2.096897 1.102205 3.377100 2.546851 2.152472 4.604868 2.610545 7.005648 4.714770 7.760643 5.640760 1.790508 0.000000 2.436082 5.739848 3.265592 4.928979 2.108985 2.557683 1.101702 3.389564 2.699016 2.131679 4.608483 3.915326 7.050454 4.813831 7.553773 2.712530 3.621569 0.000000 2.753390 5.010333 3.062659 4.949300 2.174916 2.932942 1.123529 2.715507 3.837331 2.139976 4.214336 4.107768 6.465957 4.451152 7.120983 2.727261 3.803459 1.775412 0.000000 4.018153 2.576933 2.285644 3.159838 2.103701 3.420797 2.576276 1.104025 4.603817 2.657643 2.121167 4.872152 3.983765 5.159904 4.412239 3.857979 3.608528 3.638837 2.811092 0.000000 4.959521 2.565770 3.846048 3.197932 2.177607 2.778617 2.896219 1.120371 4.278971 3.744564 2.145688 6.092530 4.001871 6.321963 4.979750 2.817536 2.788838 3.809645 2.723382 1.786898 0.000000 5.131386 5.528276 4.925070 3.567754 2.754648 2.172484 3.532191 3.958596 1.102887 4.411668 4.128500 6.357440 6.318143 7.515996 6.763068 3.104231 2.484416 3.205307 4.430340 4.659401 4.653077 0.000000 4.355261 6.346711 4.920147 4.828777 2.854571 2.215880 2.916944 4.289204 1.105673 4.008566 5.007379 5.729063 7.405382 6.830658 7.979505 2.581560 3.098458 2.133930 3.607021 4.920789 4.746718 1.790363 0.000000 5.973685 6.238240 6.113388 4.486955 3.470487 2.182439 4.116647 4.618351 1.105809 5.377943 4.922950 7.367377 7.072981 8.399580 7.826669 2.521622 2.479612 3.633671 4.672205 5.517866 4.931797 1.795434 1.781764 0.000000 2.055629 8.352525 3.761190 8.003791 5.645742 6.681355 4.420797 6.387424 6.650446 3.285164 7.551922 1.101496 9.609043 2.198033 9.546264 6.945440 7.616686 4.288064 4.764784 5.842800 6.966187 6.692991 5.914143 7.642743 0.000000 2.123113 7.089542 2.454255 6.875902 4.971479 6.246742 4.059726 5.443917 6.409356 2.587901 6.408804 1.104004 8.234640 2.190539 7.996093 6.710955 7.006961 4.292716 4.577879 4.727981 6.172624 6.259279 5.936598 7.492711 1.809558 0.000000 8.251190 2.122988 6.387282 2.451548 5.024286 5.220739 6.376417 4.046435 6.219607 6.864436 2.585932 9.126755 1.104578 9.576879 2.188984 5.832311 4.337089 7.130417 6.730512 4.498555 4.280585 5.944226 7.163298 6.589381 10.028529 8.733421 0.000000 8.570567 2.055653 6.577983 3.761177 5.714442 6.165600 6.853232 4.407963 7.395858 7.185634 3.287083 9.317468 1.101889 9.482477 2.198064 6.594303 5.433128 7.774572 6.987154 4.569760 4.385648 7.253934 8.229427 7.862112 10.318662 8.960064 1.810127 0.000000 2.725960 8.096880 4.025007 8.406571 5.926064 7.041206 4.590803 6.247682 7.499172 3.620023 7.612172 2.184151 9.480611 1.103714 9.609329 7.011352 7.937631 4.826958 4.346114 5.573481 6.470385 7.793169 6.879967 8.460145 2.551865 3.107719 10.065867 9.951371 0.000000 2.801007 6.838669 2.880905 7.381357 5.333103 6.673918 4.290279 5.333694 7.318377 3.041987 6.527748 2.181881 8.131470 1.102917 8.109570 6.827885 7.399627 4.866528 4.197484 4.447215 5.668840 7.450448 6.927035 8.357751 3.110754 2.514688 8.821879 8.585439 1.796801 0.000000 3.446244 8.491389 4.156339 8.811784 6.690969 7.969624 5.532260 6.916308 8.357276 4.202355 8.081696 2.169621 9.737296 1.105835 9.583155 8.152675 8.783192 5.840862 5.552747 6.071418 7.335335 8.430817 7.798897 9.398456 2.539374 2.554294 10.399404 10.253458 1.789715 1.787988 0.000000 7.542496 2.792477 5.387679 2.875189 5.136346 5.850995 6.272943 4.301867 6.605790 6.209773 3.033219 8.072892 2.180535 8.593446 1.102735 6.708905 5.286538 7.054025 6.866040 4.245402 5.006261 6.039375 7.359811 7.267013 8.975813 7.423399 2.514763 3.109837 9.314035 7.861640 9.228928 0.000000 7.843984 2.726028 5.562053 4.027674 5.779329 6.682158 6.719077 4.612961 7.695001 6.517193 3.624358 8.237527 2.183794 8.440121 1.103627 7.358991 6.198072 7.666777 7.083921 4.282151 5.074821 7.301212 8.368685 8.414819 9.248417 7.635585 3.106597 2.550119 9.145250 7.548550 9.014822 1.794725 0.000000 9.124197 3.444898 6.919844 4.149346 6.584929 7.181630 7.755195 5.539901 8.067763 7.763882 4.199136 9.641601 2.170864 10.002634 1.106060 7.919449 6.473043 8.598465 8.201006 5.512708 5.984662 7.579457 8.898351 8.616963 10.596172 9.016453 2.550202 2.542496 10.695419 9.169126 10.617296 1.789620 1.790940 0.000000 C10H19NO4 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 0 0 198.11129999999991 AuxInfo=1/0/N:9,14,15,6,12,13,7,8,10,11,5,3,4,1,2/E:(2,3)(5,6)(7,8)(9,10)(12,13)(14,15)/CRV:9.3,10.3,12.1,13.1/rA:34OOO1O1NCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s13;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7653040 0.2725641 0.2161322 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= 8256 NPrTT= 41413 LenC2= 7325 LenP2D= 23335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.26D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -746.774788478015 -746.887551893886 -0.112763415871 -746.943694787356 -0.056142893471 -746.463890710413 0.479804076943 -747.128637910226 -0.664747199813 -747.159480749614 -0.030842839388 -747.160985846211 -0.001505096598 -747.161050215539 -0.000064369328 -747.161066862349 -0.000016646810 -747.161073452638 -0.000006590288 -747.161091992256 -0.000018539618 -747.161092135552 -0.000000143297 -747.161092136220 -0.000000000667 -747.161092162003 -0.000000025783 -747.161092169693 -0.000000007690 -747.161092169890 -0.000000000196 -747.161092169897 -0.000000000007 -747.161092169929 -0.000000000031 -747.161092170 18 7.436235678013e+02 -3.822004231173e+03 1.293715303080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 402653184 MDV= 244701702 LenX= 244701702 LenY= 244665917 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209765. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.61D-15 1.00D-09 XBig12= 1.38D+02 4.96D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.61D-15 1.00D-09 XBig12= 7.63D+01 2.95D+00. 102 vectors produced by pass 2 Test12= 7.61D-15 1.00D-09 XBig12= 1.11D-01 3.70D-02. 102 vectors produced by pass 3 Test12= 7.61D-15 1.00D-09 XBig12= 5.21D-05 5.98D-04. 52 vectors produced by pass 4 Test12= 7.61D-15 1.00D-09 XBig12= 2.58D-09 4.31D-06. 3 vectors produced by pass 5 Test12= 7.61D-15 1.00D-09 XBig12= 1.42D-13 4.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 463 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.089 -3.447 132.825 -0.831 -1.909 103.633 219.344 -15.877 212.645 -8.234 -10.488 181.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1585.700S Tue Mar 6 01:24:04 2018 -18.80630 -18.79672 -18.76378 -18.75500 -13.99620 -10.03060 -10.02201 -9.95812 -9.95152 -9.94049 -9.93031 -9.91607 -9.89685 -9.88846 -9.87763 -1.00823 -0.99905 -0.93200 -0.92322 -0.84648 -0.71378 -0.70418 -0.67956 -0.67158 -0.62167 -0.58488 -0.57217 -0.53209 -0.49957 -0.48745 -0.45948 -0.45328 -0.43314 -0.42712 -0.42128 -0.40805 -0.40466 -0.40198 -0.38618 -0.37783 -0.37295 -0.37077 -0.36333 -0.34890 -0.34469 -0.33335 -0.33236 -0.32336 -0.31731 -0.31481 -0.30747 -0.29648 -0.29160 -0.28767 -0.25869 -0.24919 -0.23167 -0.22075 -0.16665 -0.04745 -0.03763 0.04756 0.05714 0.07613 0.09186 0.09553 0.10108 0.10645 0.10965 0.11308 0.12121 0.13117 0.14080 0.14585 0.14907 0.15714 0.15939 0.16433 0.16634 0.17040 0.17221 0.18264 0.18677 0.18987 0.19465 0.19730 0.20005 0.20607 0.21320 0.21578 0.22262 0.23891 0.25057 0.25562 0.25900 0.26771 0.27165 0.27580 0.28447 0.28725 0.29377 0.30334 0.30717 0.31785 0.32171 0.34936 0.35726 0.36625 0.36987 0.37444 0.38101 0.41018 0.41183 0.42442 0.42983 0.44551 0.45102 0.46149 0.48216 0.49979 0.50970 0.53342 0.53916 0.54707 0.59366 0.62666 0.65194 0.69342 0.72401 0.76213 0.78079 0.78850 0.80001 0.81652 0.82402 0.83337 0.85278 0.86170 0.87362 0.88416 0.89814 0.91762 0.92798 0.93214 0.95881 0.98573 1.00479 1.01320 1.02767 1.03458 1.05183 1.07592 1.08206 1.08533 1.09031 1.09513 1.10386 1.11715 1.12670 1.14356 1.16409 1.19362 1.20972 1.24781 1.28943 1.31127 1.38557 1.43091 1.53254 1.66477 1.67968 1.71729 1.74172 22.38707 22.41504 22.48287 22.49042 22.53624 22.60782 22.61068 22.61763 22.64042 22.65119 31.53383 41.50487 41.51456 41.53518 41.55388 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 33 34 O O O O N 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 H -0.268967 -0.269579 -0.244664 -0.237046 -0.101250 -0.312637 -0.452549 -0.464787 -0.681519 0.272008 0.249191 -0.261044 -0.259734 -0.663514 -0.662305 0.176122 0.240760 0.253546 0.215942 0.294947 0.215883 0.248335 0.199876 0.209801 0.224620 0.237017 0.230818 0.221184 0.227097 0.247798 0.219025 0.253457 0.228174 0.213993 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O N C C C C C C C C C C -0.268967 -0.269579 -0.244664 -0.237046 -0.101250 0.104245 0.016939 0.046043 -0.023507 0.272008 0.249191 0.200593 0.192269 0.030406 0.033319 0.00000 -5.68939621e-01 -1.91014758e-01 7.85670653e-01 1.55089202e+02 -3.44741094e+00 1.32824575e+02 -8.30919625e-01 -1.90874977e+00 1.03632689e+02 -11.5825 -5.2134 -3.5517 -0.0005 -0.0002 0.0003 13.5474 23.5638 29.4180 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0660 23.5322 29.3723 38.5119 55.1127 66.2899 74.8211 97.3049 102.4443 144.2692 166.2040 196.0011 209.4671 231.3677 243.1044 252.0386 294.2898 311.3238 328.2154 335.6378 380.5729 412.2637 458.4372 508.5330 549.3932 564.1430 660.7841 679.9710 772.0155 788.9025 798.7291 800.9825 822.9758 828.9866 887.7672 892.6209 958.5941 976.9690 1006.1444 1011.8259 1020.6410 1075.1215 1091.2677 1095.2975 1098.5432 1117.1778 1125.6721 1150.1090 1156.3913 1156.8499 1209.4440 1252.6632 1265.5466 1277.5213 1278.3540 1296.8445 1349.8971 1352.1462 1370.6123 1376.6164 1379.5780 1388.1700 1390.3320 1390.9912 1436.5815 1444.6785 1457.7286 1458.5129 1462.3243 1463.0430 1468.7794 1472.9102 1484.1142 1484.5707 1484.9380 1648.7875 1655.7231 2817.0491 2849.4526 2859.8003 2984.6624 2992.5504 2993.1334 3025.5736 3032.2219 3051.5777 3060.6817 3077.4758 3081.7074 3087.6746 3088.2964 3091.4706 3093.4507 3101.7677 3117.5416 3119.9456 4.0657 3.9412 3.2760 2.9826 2.5678 4.3940 4.2253 3.7876 3.7311 1.7637 1.9827 1.2501 1.6414 1.5855 2.4643 2.2238 2.4539 2.6452 3.4618 4.2097 3.0185 3.2156 3.1531 3.2080 3.4070 3.6038 4.1684 4.3462 3.1035 1.3475 1.5288 1.2345 2.5929 2.6000 3.1645 3.1771 2.4238 2.1580 2.0256 2.8246 3.0773 2.7476 2.5718 2.2233 2.2077 2.5970 2.5979 2.2458 1.6683 1.6925 1.9556 1.4000 1.4531 1.1194 1.1171 1.2692 1.2603 1.2507 1.5065 1.3211 1.5081 1.2617 1.2326 1.2356 1.0910 1.0931 1.0895 1.0852 1.0449 1.0483 1.0673 1.0513 1.0521 1.0516 1.0663 8.9379 8.9318 1.0710 1.0715 1.0708 1.0364 1.0362 1.0359 1.0596 1.0596 1.0850 1.0923 1.0856 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