Gaussian 09 GINC-KIMIK2032 CBGUSER 000086735 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.16049999999996 0 1 AuxInfo=1/0/N:15,13,11,14,9,12,10,8,7,6,5,4,3,1,2/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s2;s8;s2;s10;s9;s12;s14;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6286.inp" -scrdir="/scratch/" chk=000086735.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000086735 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 16 17 9 11 18 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 10 29 30 13 31 32 12 33 34 35 36 37 14 38 39 40 41 42 15 43 44 45 46 47 1.5422 1.5318 1.0967 1.0977 1.5419 1.5327 1.0986 1.5331 1.0953 1.0967 1.5322 1.0975 1.0975 1.5305 1.0969 1.0971 1.5308 1.0966 1.0965 1.5322 1.097 1.0972 1.5312 1.0969 1.097 1.5226 1.098 1.0953 1.5324 1.0969 1.0968 1.0955 1.095 1.0946 1.5307 1.0975 1.0974 1.0937 1.0951 1.0937 1.5207 1.0964 1.0964 1.0945 1.0944 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 3 3 16 1 1 1 9 9 11 1 1 1 4 4 19 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 7 7 7 10 10 29 2 2 2 13 13 31 8 8 8 12 12 33 2 2 2 35 35 36 10 10 10 14 14 38 9 9 9 40 40 41 12 12 12 15 15 43 14 14 14 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 16 17 16 17 17 9 11 18 11 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 15 43 44 43 44 44 45 46 47 46 47 47 113.4098 110.1654 108.745 109.3193 108.6294 106.3136 114.466 109.6503 107.3993 111.2286 106.6846 107.0336 113.3421 110.189 109.236 107.8276 108.9745 107.0712 115.8027 108.7268 108.4504 108.3267 108.8161 106.3141 113.4416 109.0912 108.6439 109.4483 109.2386 106.7583 111.249 109.6683 109.4944 109.3708 109.7842 107.1849 113.2067 109.3431 109.2127 109.107 108.9581 106.8128 113.2205 109.2757 108.9934 109.1192 109.2263 106.8049 115.3578 108.3492 110.2111 107.8345 109.1852 105.406 113.2632 109.3006 109.2148 108.892 109.1664 106.7999 110.4326 110.951 111.87 107.5771 107.4884 108.3548 115.624 108.4924 108.7614 108.5783 108.6637 106.3309 111.7302 109.8027 111.4559 107.4232 108.6358 107.6245 113.5603 109.2127 109.2032 109.0168 108.7957 106.834 110.8709 110.3438 110.8891 108.1803 108.2985 108.1608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3 3 3 16 16 16 17 17 17 2 2 2 16 16 16 17 17 17 1 1 1 11 11 11 18 18 18 1 1 1 9 9 9 18 18 18 1 1 1 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 10 10 10 38 38 38 39 39 39 12 12 12 43 43 43 44 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 11 18 9 11 18 9 11 18 4 19 20 4 19 20 4 19 20 13 31 32 13 31 32 13 31 32 35 36 37 35 36 37 35 36 37 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 12 33 34 12 33 34 12 33 34 40 41 42 40 41 42 40 41 42 14 38 39 14 38 39 14 38 39 15 43 44 15 43 44 15 43 44 45 46 47 45 46 47 45 46 47 57.7434 -176.4619 -60.4947 -65.1476 60.6471 176.6143 178.7086 -55.4967 60.4706 176.6967 -62.3757 54.9844 -59.9469 60.9807 178.3408 55.6664 176.594 -66.0459 64.9607 -174.0907 -59.2336 -60.0057 60.9429 175.8001 -176.3967 -55.4481 59.409 61.671 -179.1381 -58.0051 -170.7047 -51.5138 69.6193 -54.5278 64.6631 -174.2038 -176.2876 -54.1009 61.099 61.4618 -176.3515 -61.1516 -54.4292 67.7575 -177.0425 -177.7237 59.9931 -56.0334 59.8774 -62.4057 -178.4323 -55.3038 -177.587 66.3864 176.4893 55.3639 -61.9829 -61.426 177.4487 60.1018 55.1318 -65.9936 176.6595 178.6098 -59.5224 57.0266 -60.0907 61.7771 178.3261 57.2511 179.1189 -64.3321 -179.0133 -57.1693 59.2088 58.9868 -179.1692 -62.7911 -57.2872 64.5568 -179.0651 -177.5058 -55.906 60.6046 60.5625 -177.8377 -61.327 -55.8585 65.7413 -177.7481 61.8533 -179.0619 -59.8994 -59.3743 59.7106 178.873 -173.4173 -54.3325 64.83 -179.129 -56.9205 58.34 59.0423 -178.7492 -63.4887 -57.2124 64.9961 -179.7434 177.8324 -60.2698 56.2257 55.6696 177.5674 -65.9371 -59.5848 62.313 178.8084 60.1019 179.9369 -60.2407 -61.9047 57.9302 177.7527 -178.0643 -58.2294 61.5931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 11935 NPrTT= 57702 LenC2= 9084 LenP2D= 28241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.09D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00245 0.00282 0.00332 0.00337 0.00339 0.00343 0.00345 0.00357 0.00361 0.00397 0.00447 0.00488 0.00559 0.03327 0.03389 0.03424 0.03433 0.03439 0.03440 0.03443 0.03448 0.03455 0.03535 0.03536 0.04144 0.04640 0.04749 0.04769 0.04792 0.04797 0.04798 0.04801 0.04803 0.04804 0.04836 0.04886 0.04974 0.05065 0.05436 0.05492 0.05527 0.05536 0.05615 0.05618 0.08371 0.08413 0.08449 0.08453 0.08460 0.08465 0.08472 0.08475 0.08485 0.08733 0.08915 0.12242 0.12268 0.12276 0.12292 0.12298 0.12299 0.12304 0.12308 0.12316 0.12551 0.12644 0.15916 0.15964 0.15988 0.16000 0.16003 0.16007 0.16025 0.16119 0.16306 0.17607 0.18442 0.20626 0.21853 0.21898 0.21904 0.21909 0.21910 0.21915 0.21972 0.22447 0.22517 0.23750 0.28174 0.29050 0.29160 0.29195 0.29228 0.29230 0.29268 0.29304 0.29337 0.29371 0.29740 0.30121 0.30513 0.32807 0.33486 0.33849 0.33941 0.33954 0.33960 0.33969 0.33993 0.33997 0.34012 0.34021 0.34023 0.34026 0.34033 0.34040 0.34043 0.34050 0.34067 0.34071 0.34079 0.34128 0.34150 0.34200 0.34228 0.34239 0.34271 0.34275 0.34292 0.34318 0.34358 0.34548 0.34699 0.34753 RFO step: Lambda=-1.49657874D-08. 1 2 0.00115850 0.00000081 0.00000025 0.00000001 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.93566 2.92066 2.09740 2.09872 2.94421 2.92629 2.10257 2.92099 2.09587 2.09881 2.92044 2.09825 2.09855 2.92024 2.09809 2.09839 2.92038 2.09831 2.09816 2.92036 2.09833 2.09811 2.92050 2.09819 2.09829 2.92197 2.09636 2.09388 2.92042 2.09840 2.09825 2.09061 2.09084 2.09060 2.92135 2.09832 2.09835 2.08855 2.08953 2.08907 2.91799 2.09636 2.09626 2.09105 2.08948 2.09113 2.00673 1.91012 1.88876 1.90857 1.89605 1.84675 1.98160 1.92602 1.86883 1.94954 1.85697 1.87455 1.97106 1.91891 1.90745 1.89968 1.90813 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0.00008 0.00008 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 -0.00006 0.00011 0.00014 0.00017 0.00011 0.00014 0.00017 0.00012 0.00015 0.00018 0.00002 0.00003 0.00001 0.00000 -0.00011 0.00000 0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00005 0.00002 0.00001 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00004 0.00001 0.00001 0.00003 0.00000 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 0.00002 0.00003 0.00000 0.00002 0.00004 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00010 -0.00003 0.00001 0.00001 0.00002 0.00009 0.00002 -0.00007 0.00001 0.00001 0.00005 -0.00003 -0.00005 0.00002 0.00001 0.00004 -0.00002 0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00007 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00008 0.00000 -0.00003 0.00004 0.00002 0.00006 0.00000 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0.00061 0.00059 0.00057 0.00058 0.00055 0.00058 0.00059 0.00056 0.00011 0.00015 0.00016 0.00014 0.00018 0.00019 0.00004 0.00008 0.00009 0.00009 0.00010 0.00009 0.00010 0.00011 0.00010 0.00010 0.00011 0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 0.00017 0.00019 0.00022 0.00017 0.00019 0.00021 0.00019 0.00021 0.00024 2.93568 2.92069 2.09741 2.09872 2.94410 2.92629 2.10261 2.92099 2.09589 2.09882 2.92045 2.09824 2.09856 2.92029 2.09811 2.09839 2.92041 2.09832 2.09817 2.92037 2.09835 2.09812 2.92055 2.09820 2.09830 2.92200 2.09636 2.09391 2.92044 2.09841 2.09826 2.09062 2.09085 2.09063 2.92132 2.09834 2.09836 2.08858 2.08953 2.08910 2.91803 2.09638 2.09627 2.09107 2.08950 2.09115 2.00670 1.91012 1.88874 1.90858 1.89609 1.84676 1.98150 1.92599 1.86884 1.94956 1.85699 1.87464 1.97108 1.91884 1.90746 1.89970 1.90817 1.85495 1.98059 1.90749 1.90511 1.90744 1.90626 1.85260 1.97764 1.90747 1.90689 1.90874 1.90547 1.85351 1.98039 1.90468 1.90806 1.90617 1.90704 1.85319 1.97777 1.90673 1.90774 1.90578 1.90809 1.85362 1.97998 1.90791 1.90514 1.90694 1.90631 1.85329 2.01362 1.88686 1.90500 1.90159 1.89998 1.84987 1.97842 1.90672 1.90754 1.90606 1.90740 1.85355 1.93556 1.94267 1.94393 1.88299 1.87425 1.88157 1.97899 1.90868 1.90709 1.90589 1.90560 1.85339 1.94972 1.93092 1.94671 1.87614 1.88094 1.87614 1.97236 1.90457 1.90507 1.91179 1.91227 1.85401 1.93616 1.94749 1.93686 1.88157 1.87756 1.88140 1.02284 -3.05640 -1.02133 -1.13283 1.07111 3.10618 -3.13748 -0.93353 1.10154 3.06287 -1.09490 0.93478 -1.06382 1.06159 3.09127 0.94400 3.06941 -1.18410 1.02534 -3.12456 -1.11993 -1.16610 0.96718 2.97181 3.07641 -1.07350 0.93113 1.02228 3.11879 -1.06402 -3.03916 -0.94265 1.15772 -1.00918 1.08733 -3.09549 -3.13836 -1.00471 1.01444 1.00867 -3.14087 -1.12172 -1.01066 1.12299 -3.14105 -3.10394 1.04594 -0.97528 1.04556 -1.08773 -3.10895 -0.97419 -3.10749 1.15448 -3.12841 1.02495 -0.99498 -0.99581 -3.12564 1.13761 1.02532 -1.10451 -3.12444 -3.10489 -0.97586 1.04555 -0.97589 1.15315 -3.10863 1.04430 -3.10985 -1.08844 -3.13258 -0.99968 1.02054 1.02104 -3.12925 -1.10903 -1.00004 1.13286 -3.13011 -3.11655 -0.98671 1.03449 1.03320 -3.12015 -1.09895 -0.98713 1.14270 -3.11928 1.02930 3.11872 -1.07704 -1.09608 0.99334 3.08077 -3.10595 -1.01653 1.07090 -3.13665 -1.00522 1.01664 1.01634 -3.13542 -1.11356 -1.00442 1.12701 -3.13432 -3.13012 -0.99861 1.02059 1.02008 -3.13159 -1.11239 -0.99939 1.13212 -3.13187 1.04464 -3.14018 -1.04157 -1.08281 1.01555 3.11416 -3.11010 -1.01174 1.08687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.004855 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.372454e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 16 17 9 11 18 4 19 20 5 21 22 6 23 24 7 25 26 8 27 28 10 29 30 13 31 32 12 33 34 35 36 37 14 38 39 40 41 42 15 43 44 45 46 47 1.5535 1.5455 1.1099 1.1106 1.558 1.5485 1.1126 1.5457 1.1091 1.1106 1.5454 1.1103 1.1105 1.5453 1.1103 1.1104 1.5454 1.1104 1.1103 1.5454 1.1104 1.1103 1.5455 1.1103 1.1104 1.5462 1.1093 1.108 1.5454 1.1104 1.1103 1.1063 1.1064 1.1063 1.5459 1.1104 1.1104 1.1052 1.1057 1.1055 1.5441 1.1093 1.1093 1.1065 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 2 3 3 16 1 1 1 9 9 11 1 1 1 4 4 19 3 3 3 5 5 21 4 4 4 6 6 23 5 5 5 7 7 25 6 6 6 8 8 27 7 7 7 10 10 29 2 2 2 13 13 31 8 8 8 12 12 33 2 2 2 35 35 36 10 10 10 14 14 38 9 9 9 40 40 41 12 12 12 15 15 43 14 14 14 45 45 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 16 17 16 17 17 9 11 18 11 18 18 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 12 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 15 43 44 43 44 44 45 46 47 46 47 47 114.9772 109.442 108.2178 109.3528 108.6359 105.8112 113.5375 110.3527 107.0762 111.7005 106.3965 107.4038 112.9335 109.9452 109.2891 108.8438 109.3276 106.2824 113.4824 109.29 109.1541 109.2855 109.2215 106.1461 113.3088 109.2881 109.2563 109.3633 109.1794 106.1985 113.4674 109.1328 109.3222 109.2153 109.2654 106.1797 113.3166 109.2501 109.3052 109.1941 109.3246 106.2036 113.4441 109.3139 109.1572 109.2596 109.2248 106.1853 115.3764 108.1093 109.1499 108.951 108.8594 105.9866 113.3551 109.2479 109.2943 109.2081 109.285 106.2012 110.9014 111.3091 111.379 107.8848 107.3837 107.8067 113.388 109.359 109.2695 109.1988 109.1817 106.1918 111.7125 110.6326 111.5385 107.493 107.771 107.4948 113.0082 109.1229 109.1515 109.5386 109.5643 106.2282 110.9353 111.5801 110.9761 107.8063 107.5765 107.7955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 3 3 16 16 16 17 17 17 2 2 2 16 16 16 17 17 17 1 1 1 11 11 11 18 18 18 1 1 1 9 9 9 18 18 18 1 1 1 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 10 10 10 38 38 38 39 39 39 12 12 12 43 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 11 18 9 11 18 9 11 18 4 19 20 4 19 20 4 19 20 13 31 32 13 31 32 13 31 32 35 36 37 35 36 37 35 36 37 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 10 29 30 10 29 30 10 29 30 12 33 34 12 33 34 12 33 34 40 41 42 40 41 42 40 41 42 14 38 39 14 38 39 14 38 39 15 43 44 15 43 44 15 43 44 45 46 47 45 46 47 45 46 58.6267 -175.092 -58.4967 -64.8849 61.3964 177.9917 -179.7428 -53.4614 63.1339 175.5232 -62.6988 53.597 -60.9178 60.8602 177.156 54.1198 175.8978 -67.8064 58.7764 -178.9954 -64.1416 -66.7899 55.4384 170.2921 176.2954 -61.4764 53.3773 58.5601 178.6808 -60.9744 -174.1351 -54.0144 66.3304 -57.8313 62.2895 -177.3657 -179.785 -57.5378 58.1498 57.8186 -179.9342 -64.2467 -57.8804 64.3668 -179.9456 -177.8634 59.9099 -55.8961 59.887 -62.3397 -178.1457 -55.8356 -178.0623 66.1317 -179.2264 58.742 -56.9918 -57.0416 -179.0732 65.1931 58.7634 -63.2682 -179.002 -177.9345 -55.9475 59.8707 -55.9488 66.0382 -178.1436 59.7994 -178.2137 -62.3954 -179.5061 -57.3011 58.4483 58.4756 -179.3193 -63.5699 -57.3221 64.8829 -179.3677 -178.5994 -56.5698 59.2383 59.1654 -178.805 -62.9969 -56.5915 65.4381 -178.7538 58.968 178.6807 -61.719 -62.8088 56.9039 176.5042 -177.9599 -58.2472 61.3531 -179.7221 -57.6009 58.244 58.2261 -179.6527 -63.8078 -57.5547 64.5665 -179.5886 -179.338 -57.2106 58.4812 58.4518 -179.4209 -63.7291 -57.2552 64.8721 -179.4361 59.844 -179.93 -59.6901 -62.05 58.1759 178.4159 -178.2066 -57.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,13,11,14,9,12,10,8,7,6,5,4,3,1,2/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s2;s8;s2;s10;s9;s12;s14;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.542235 0.000000 1.531846 2.569490 0.000000 2.560842 3.941544 1.533085 0.000000 3.953767 5.163080 2.596720 1.532213 0.000000 5.120131 6.477448 3.954344 2.560440 1.530491 0.000000 6.441825 7.689217 5.121367 3.908626 2.526637 1.530783 0.000000 7.676951 9.015830 6.467397 5.116533 3.907170 2.557209 1.532183 0.000000 2.593341 1.541851 3.101712 4.550071 5.552403 6.944571 8.005406 9.399491 0.000000 8.986880 10.246845 7.678888 6.437714 5.083920 3.927019 2.557797 1.531245 10.526742 0.000000 2.513418 1.532659 3.901130 5.070839 6.439926 7.626850 8.944734 10.183955 2.537259 11.493241 0.000000 10.234850 11.563408 9.005925 7.674272 6.425053 5.115640 3.928841 2.558565 11.894654 1.532350 12.742474 0.000000 3.201960 2.589658 3.813482 5.005048 6.063325 7.304405 8.403645 9.707423 1.522572 10.870625 3.086283 12.166500 0.000000 11.567846 12.838837 10.270685 9.012414 7.676040 6.475566 5.149621 3.949848 13.096467 2.592266 14.076190 1.530691 13.398698 0.000000 12.786671 14.113968 11.554167 10.226323 8.967946 7.666882 6.456452 5.109943 14.423205 3.943103 15.293262 2.552737 14.672995 1.520719 0.000000 1.096661 2.178818 2.158879 2.802464 4.257659 5.246499 6.627566 7.764912 2.891820 9.125918 2.760252 10.300326 2.939739 11.673931 12.838448 0.000000 1.097700 2.161363 2.150767 2.758902 4.186363 5.188905 6.577627 7.714484 3.519347 9.075142 2.697053 10.259944 4.186020 11.629280 12.794658 1.756103 0.000000 2.144476 1.098623 2.787617 4.190835 5.246736 6.622289 7.743555 9.112365 2.134698 10.278337 2.131315 11.635321 3.491051 12.861940 14.169561 3.061143 2.459543 0.000000 2.168921 2.841478 1.095265 2.139650 2.836139 4.233509 5.231751 6.630386 2.785735 7.746013 4.254624 9.111588 3.314636 10.315086 11.637720 2.502109 3.063224 3.187797 0.000000 2.157859 2.770026 1.096725 2.155585 2.801844 4.243078 5.242390 6.650200 3.367640 7.759436 4.166533 9.143111 4.414594 10.337562 11.665772 3.061884 2.512843 2.538489 1.762856 0.000000 2.748849 4.180750 2.152967 1.097505 2.147023 2.787430 4.214607 5.255242 5.098415 6.641746 5.110364 7.786191 5.644275 9.169580 10.312635 3.077352 2.491164 4.327060 3.043427 2.523224 0.000000 2.798882 4.245863 2.149394 1.097510 2.153360 2.759616 4.163766 5.207908 4.732262 6.590208 5.220920 7.723878 4.846159 9.110017 10.254978 2.593099 3.101214 4.739279 2.456231 3.052941 1.756631 0.000000 4.240547 5.282201 2.844879 2.156441 1.096887 2.159509 2.774639 4.193438 5.743849 5.207157 6.607438 6.607806 6.496814 7.764360 9.102614 4.783233 4.366539 5.134530 3.206812 2.608214 2.481819 3.057003 0.000000 4.251939 5.301087 2.808222 2.150808 1.097067 2.156957 2.721282 4.170151 5.377839 5.169396 6.669002 6.569165 5.780426 7.723431 9.071709 4.473930 4.730115 5.449462 2.606292 3.081884 3.048809 2.509665 1.760868 0.000000 5.215631 6.637480 4.210840 2.772726 2.162103 1.096596 2.158557 2.800314 7.037523 4.228553 7.694878 5.244916 7.168708 6.662814 7.756178 5.109618 5.351062 6.954111 4.383497 4.743467 3.092672 2.518411 3.065831 2.526123 0.000000 5.256064 6.662503 4.265991 2.821197 2.159788 1.096469 2.163742 2.784602 7.349516 4.210707 7.693551 5.240671 7.792964 6.649636 7.740092 5.440724 5.092035 6.742101 4.783674 4.467046 2.601636 3.120858 2.487421 3.062170 1.765013 0.000000 6.603389 7.761134 5.216172 4.170518 2.757724 2.158488 1.096980 2.156686 7.864048 2.788641 9.083224 4.202255 8.169570 5.270213 6.638849 6.732670 6.912319 7.870297 5.094092 5.395567 4.720521 4.323647 3.123424 2.495074 2.495335 3.066405 0.000000 6.621366 7.764042 5.241594 4.191028 2.735865 2.156965 1.097180 2.154920 8.121689 2.773182 9.067590 4.216710 8.702958 5.268345 6.639591 6.976849 6.703869 7.662613 5.419255 5.130548 4.408963 4.693732 2.529278 3.009628 3.061695 2.516531 1.761656 0.000000 7.763534 9.144873 6.657477 5.246827 4.188302 2.776586 2.158807 1.096920 9.697942 2.155977 10.229403 2.801876 10.076174 4.231103 5.222045 7.893219 7.644801 9.194652 6.989803 6.789831 5.153847 5.403769 4.365248 4.697777 3.119165 2.553169 3.061130 2.508288 0.000000 7.760011 9.152019 6.645802 5.241697 4.208189 2.788059 2.155204 1.096950 9.490244 2.157373 10.255492 2.767007 9.627941 4.216487 5.208373 7.692233 7.841832 9.376243 6.746822 6.997813 5.436629 5.100144 4.736184 4.387477 2.582762 3.110739 2.494358 3.057420 1.761334 0.000000 3.514089 2.156109 4.060023 5.555960 6.505939 7.940096 8.952560 10.378968 1.097995 11.463868 2.765244 12.861685 2.132567 14.028991 15.382272 3.886822 4.304933 2.408826 3.774728 4.127462 6.049005 5.806803 6.588040 6.319903 8.088967 8.325377 8.800456 8.993705 10.671936 10.515610 0.000000 2.845906 2.178031 2.767525 4.214112 4.957144 6.412089 7.324095 8.771490 1.095283 9.801461 3.486140 11.214563 2.148004 12.348672 13.716972 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0.51903 0.29019 0.51698 0.25550 0.51548 0.27011 0.51691 0.26103 0.51950 0.28152 0.51947 0.28227 0.51562 0.27303 0.51593 0.26671 0.51555 0.27306 0.0023 0.0128 0.1917 0.1921 -102.7876 -99.0368 -99.8565 0.0281 -0.5448 -1.3033 -2.2273 1.5235 0.7038 0.0281 -0.5448 -1.3033 -14.6213 -3.8627 4.5362 2.9208 4.7188 14.8769 -0.3440 -1.2736 3.3815 -3.2090 -15974.4879 -529.5138 -321.1428 8.9433 -1.9900 10.2210 -1.1011 -15.8971 -8.9146 -2698.0339 -2668.7625 -154.1775 -20.6098 -14.0574 10.0823 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 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,13,11,14,9,12,10,8,7,6,5,4,3,1,2/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s2;s8;s2;s10;s9;s12;s14;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553483 0.000000 1.545546 2.613366 0.000000 2.576773 3.983459 1.545720 0.000000 3.963416 5.196602 2.584827 1.545433 0.000000 5.158458 6.534525 3.966582 2.581926 1.545325 0.000000 6.509224 7.780607 5.168956 3.966468 2.584245 1.545397 0.000000 7.740097 9.103538 6.512875 5.163887 3.966200 2.582063 1.545386 0.000000 2.602655 1.558007 3.149386 4.607005 5.579496 6.998325 8.101696 9.487170 0.000000 9.075726 10.364415 7.752546 6.513066 5.168101 3.966417 2.584006 1.545462 10.649521 0.000000 2.546482 1.548525 3.956903 5.115979 6.485397 7.696263 9.045120 10.277680 2.570888 11.615366 0.000000 10.322275 11.678970 9.080034 7.746407 6.513080 5.164731 3.966662 2.582718 12.014113 1.545422 12.859951 0.000000 3.160519 2.623567 3.763305 4.948456 5.951720 7.220322 8.358981 9.641524 1.546240 10.838499 3.199952 12.125160 0.000000 11.649078 12.947605 10.335504 9.080052 7.751391 6.513136 5.167514 3.966769 13.208281 2.583583 14.190087 1.545912 13.351605 0.000000 12.898630 14.251465 11.648607 10.323067 9.075020 7.741528 6.508371 5.159570 14.554807 3.962020 15.436361 2.576867 14.636035 1.544134 0.000000 1.109896 2.189290 2.181167 2.828858 4.266471 5.291245 6.702115 7.826666 2.888629 9.213809 2.794147 10.383260 2.864124 11.753829 12.943134 0.000000 1.110595 2.173818 2.172359 2.764357 4.216648 5.238259 6.650597 7.785558 3.540011 9.169485 2.710539 10.352122 4.165345 11.717917 12.919395 1.771159 0.000000 2.160177 1.112635 2.819912 4.225481 5.278658 6.672906 7.823511 9.198340 2.154997 10.391329 2.160223 11.751037 3.534420 12.966922 14.309939 3.084217 2.488240 0.000000 2.188206 2.894615 1.109086 2.174109 2.806279 4.236144 5.274940 6.667193 2.838511 7.813947 4.326413 9.179697 3.248286 10.371978 11.716972 2.524299 3.094496 3.224396 0.000000 2.180896 2.815398 1.110640 2.181546 2.815005 4.267413 5.295306 6.713070 3.417463 7.847212 4.222063 9.236309 4.387438 10.416508 11.781110 3.096412 2.552198 2.567007 1.776039 0.000000 2.801256 4.237055 2.180839 1.110344 2.180530 2.826430 4.260204 5.303612 5.169907 6.704518 5.172478 7.851519 5.632842 9.227202 10.411077 3.159938 2.527379 4.364910 3.091345 2.538758 0.000000 2.803994 4.283894 2.179195 1.110505 2.179819 2.793791 4.246153 5.258015 4.799617 6.676466 5.251979 7.796532 4.792786 9.187548 10.349657 2.600450 3.072909 4.774733 2.527961 3.096049 1.775352 0.000000 4.263376 5.319271 2.830124 2.180502 1.110262 2.181381 2.808237 4.262613 5.761279 5.288574 6.664411 6.706170 6.390150 7.838778 9.222236 4.809870 4.427394 5.166119 3.156547 2.605346 2.523927 3.095558 0.000000 4.244612 5.324550 2.798355 2.180205 1.110418 2.179113 2.818845 4.247057 5.389368 5.286685 6.701667 6.681124 5.628437 7.826093 9.191074 4.449471 4.749008 5.480569 2.561898 3.112918 3.095865 2.548477 1.775825 0.000000 5.271232 6.711468 4.244472 2.814962 2.178477 1.110376 2.179611 2.794671 7.106243 4.245268 7.781434 5.261441 7.091828 6.677340 7.795964 5.168055 5.412750 7.024158 4.407967 4.791267 3.167544 2.568903 3.095394 2.526265 0.000000 5.275548 6.700080 4.260657 2.804216 2.180875 1.110296 2.180202 2.825555 7.389133 4.260947 7.738170 5.301917 7.704967 6.704477 7.841787 5.467604 5.118253 6.777142 4.777463 4.477850 2.592817 3.096273 2.544829 3.095507 1.775601 0.000000 6.677527 7.855483 5.266915 4.248932 2.798071 2.180072 1.110388 2.179335 7.960427 2.816459 9.194090 4.249503 8.128503 5.285287 6.681206 6.820822 6.993916 7.943999 5.137303 5.438621 4.788454 4.452972 3.102509 2.575463 2.547535 3.095544 0.000000 6.706232 7.877587 5.311598 4.262025 2.829517 2.180701 1.110274 2.180943 8.250536 2.809460 9.184211 4.260212 8.699638 5.287215 6.696900 7.070024 6.788849 7.762466 5.493324 5.203504 4.442275 4.787570 2.598264 3.171702 3.095545 2.524206 1.775871 0.000000 7.824570 9.232734 6.704864 5.282061 4.261520 2.806676 2.180834 1.110313 9.788464 2.180197 10.316401 2.821255 10.013198 4.259492 5.288945 7.947299 7.711410 9.288454 7.031535 6.863892 5.187033 5.420006 4.476303 4.788496 3.101586 2.594301 3.095629 2.542084 0.000000 7.806727 9.218849 6.673754 5.278330 4.243486 2.813206 2.178842 1.110369 9.548276 2.179786 10.332120 2.800597 9.525655 4.248481 5.263670 7.734983 7.900702 9.444185 6.759559 7.045841 5.495045 5.136569 4.786273 4.416238 2.567744 3.163014 2.528936 3.095340 1.775675 0.000000 3.536908 2.175431 4.147840 5.646861 6.585600 8.037885 9.102102 10.517648 1.109348 11.645204 2.754675 13.036387 2.176153 14.200429 15.570608 3.876103 4.337427 2.467970 3.868416 4.235631 6.147223 5.892096 6.668448 6.389405 8.190797 8.408130 8.947295 9.185692 10.814728 10.615348 0.000000 2.878326 2.188089 2.840300 4.316695 5.018318 6.504340 7.457270 8.903333 1.108034 9.965915 3.514957 11.381660 2.173989 12.502216 13.892745 3.313657 3.866449 2.428930 2.297745 2.947828 5.005992 4.645938 5.110217 4.707671 6.703207 6.992646 7.236098 7.546405 9.277875 9.028339 1.770725 0.000000 9.192123 10.413508 7.810642 6.684105 5.269930 4.250422 2.802496 2.180129 10.535193 1.110426 11.726433 2.179577 10.658708 2.813997 4.248696 9.299156 9.416396 10.471963 7.714463 7.932854 7.047066 6.810266 5.436206 5.152878 4.449558 4.790719 2.577665 3.113010 3.095663 2.543594 11.516084 9.792201 0.000000 9.225874 10.447431 7.858893 6.704260 5.305850 4.259823 2.824035 2.180670 10.777363 1.110346 11.731570 2.180515 11.117774 2.809926 4.253389 9.492227 9.274453 10.355523 7.977389 7.796582 6.823905 7.039531 5.191608 5.499381 4.785118 4.444637 3.159914 2.593577 2.528114 3.095739 11.725439 10.049167 1.775931 0.000000 2.790519 2.200955 4.221858 5.191217 6.608554 7.716477 9.106214 10.272736 3.533695 11.644141 1.106305 12.841351 4.226419 14.199917 15.408976 3.146336 2.489719 2.491411 4.829670 4.393461 5.008480 5.390242 6.727776 6.998009 7.852472 7.599123 9.385270 9.197604 10.192470 10.370039 3.749380 4.355224 11.858178 11.720515 0.000000 3.519990 2.206206 4.801310 6.080269 7.373914 8.657665 9.952917 11.237892 2.790809 12.534194 1.106423 13.819621 3.514818 15.116019 16.395941 3.815130 3.735942 2.527016 5.056934 4.928852 6.173410 6.269026 7.474333 7.523694 8.782376 8.730858 10.054594 10.039765 11.303738 11.322822 2.513668 3.764518 12.608498 12.612075 1.788827 0.000000 2.817305 2.206992 4.293943 5.297577 6.728624 7.839530 9.240749 10.398438 2.889571 11.780562 1.106297 12.965424 2.943520 14.333918 15.530738 2.609355 3.066806 3.097260 4.559203 4.801724 5.417498 5.198492 7.076739 6.890818 7.766972 7.918955 9.357544 9.506656 10.461515 10.334490 3.189601 3.917389 11.869979 11.997508 1.783013 1.787931 0.000000 10.392720 11.788622 9.227064 7.831876 6.704935 5.285073 4.261336 2.810557 12.261875 2.181502 12.898411 1.110385 12.428094 2.179855 2.807724 10.478671 10.303589 11.832703 9.455466 9.357834 7.779850 7.909163 6.855904 7.044994 5.429784 5.187209 4.790329 4.468572 2.592935 3.115004 13.286707 11.686594 3.096309 2.540114 12.784949 13.881730 13.021346 0.000000 10.366615 11.761621 9.188804 7.818493 6.678970 5.281427 4.248680 2.814180 12.051788 2.180351 12.897674 1.110397 12.022064 2.179642 2.798057 10.308735 10.435990 11.937112 9.236824 9.473521 7.980888 7.710796 7.044098 6.779395 5.142077 5.491654 4.427887 4.788578 3.154668 2.574371 13.104171 11.467712 2.532513 3.096133 12.915647 13.881946 12.908518 1.775829 0.000000 3.523820 2.902548 4.465189 5.572656 6.732970 7.925387 9.159497 10.379435 2.208345 11.644434 2.903662 12.879370 1.105213 14.158807 15.399147 3.068508 4.359806 3.903212 4.137044 5.123352 6.124658 5.321007 7.208613 6.510632 7.731569 8.319440 8.996807 9.534064 10.685021 10.214593 2.555695 3.107569 11.515434 11.953879 3.931582 3.144042 2.348895 13.131223 12.736990 0.000000 4.172431 3.569814 4.543877 5.723469 6.541280 7.823613 8.836239 10.138976 2.195091 11.245810 4.171609 12.553620 1.105732 13.711564 15.017172 3.904578 5.214748 4.342046 3.827584 5.099575 6.510925 5.564517 6.967760 6.052846 7.680095 8.417416 8.476836 9.183939 10.607895 10.004946 2.501645 2.508163 10.962360 11.537959 5.237506 4.297135 3.936979 12.940714 12.432450 1.782925 0.000000 2.872367 2.920727 3.284383 4.218932 5.203191 6.359937 7.518402 8.732661 2.206369 9.955361 3.650283 11.193357 1.105490 12.444791 13.691491 2.335133 3.904297 3.882458 2.715843 4.118268 4.982169 3.899144 5.789121 4.859159 6.130379 6.884326 7.285203 7.957111 9.122049 8.547648 3.107906 2.541722 9.779385 10.304492 4.531218 4.226170 3.292689 11.503520 11.038936 1.785896 1.783169 0.000000 11.734707 12.980853 10.372951 9.198256 7.813183 6.684811 5.273277 4.249889 13.110354 2.804423 14.275792 2.178100 13.201939 1.109348 2.181923 11.817074 11.906735 13.024255 10.291309 10.473357 9.473582 9.281920 7.930561 7.730136 6.806620 7.047884 5.155314 5.444751 4.788689 4.445696 14.088312 12.357517 2.577800 3.120805 14.370447 15.171846 14.403371 3.093467 2.537073 14.049399 13.475964 12.301106 0.000000 11.766968 13.015596 10.417152 9.218503 7.845660 6.695892 5.293624 4.254044 13.314757 2.814786 14.285747 2.178431 13.582557 1.109294 2.182214 11.973655 11.799365 12.939813 10.498825 10.380370 9.312915 9.454682 7.775790 7.975100 7.032618 6.820302 5.481009 5.178130 4.443263 4.782597 14.269806 12.572823 3.144603 2.584699 14.261867 15.181582 14.512931 2.529923 3.093536 14.416830 13.956587 12.728780 1.774542 0.000000 12.969722 14.353305 11.767309 10.413111 9.228243 7.856102 6.716780 5.316101 14.617276 4.280814 15.503546 2.843591 14.582158 2.197685 1.106538 12.919656 13.023994 14.496399 11.793257 12.000477 10.546782 10.322052 9.502572 9.293238 7.753422 8.010047 6.824582 7.075096 5.514291 5.185752 15.658059 13.992862 4.463795 4.813927 15.508063 16.483345 15.519577 3.173023 2.611386 15.313070 14.945263 13.597496 2.546919 3.108170 0.000000 13.823779 15.140814 12.529815 11.250126 9.946855 8.673049 7.364312 6.100157 15.399265 4.782445 16.365091 3.540670 15.503335 2.205191 1.105705 13.897238 13.869675 15.166776 12.562265 12.618141 11.365143 11.313728 10.037215 10.014106 8.771075 8.808546 7.463580 7.473670 6.276181 6.256818 16.395665 14.693232 4.939440 4.940931 16.356589 17.303256 16.485144 3.822911 3.816446 16.299663 15.843794 14.576000 2.531285 2.530427 1.787542 0.000000 12.998374 14.384386 11.806040 10.430383 9.255494 7.864853 6.732534 5.318682 14.801680 4.287539 15.512018 2.843033 14.929261 2.198231 1.106577 13.063018 12.924414 14.419717 11.975563 11.918613 10.400891 10.477689 9.372804 9.499015 7.952768 7.808296 7.075330 6.870735 5.214052 5.477951 15.822318 14.184402 4.815849 4.483235 15.406003 16.491723 15.621042 2.621152 3.156458 15.652284 15.382373 13.987374 3.108411 2.549276 1.785628 1.787450 0.000000 2.4181222 0.0907854 0.0895464 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= 198 198 198 198 199 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 11935 NPrTT= 57702 LenC2= 9052 LenP2D= 28068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.13D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 197 198 198 198 198 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -589.426755587942 -589.598648135736 -0.171892547795 -589.942758493770 -0.344110358034 -589.942828896767 -0.000070402997 -589.944185232322 -0.001356335554 -589.944194618939 -0.000009386617 -589.944301999300 -0.000107380361 -589.944301975248 0.000000024052 -589.944302133838 -0.000000158590 -589.944302137568 -0.000000003731 -589.944302137973 -0.000000000404 -589.944302137992 -0.000000000019 -589.944302138 12 5.872858996544e+02 -3.268259911704e+03 1.140163293364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754195. IVT= 158600 IEndB= 158600 NGot= 939524096 MDV= 674738982 LenX= 674738982 LenY= 674692745 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.96704798e-04 5.04249737e-03 7.54070225e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001580814 0.005529439 0.005379260 -0.000919850 -0.001144744 -0.004456264 0.006203710 -0.000668120 -0.001347499 -0.000379156 -0.003583677 -0.001525132 -0.006801731 0.000033853 -0.002538005 -0.000734986 0.004361026 0.005412257 0.003675751 -0.004081620 -0.003306674 0.000207506 0.002360774 0.002221094 -0.001352945 -0.001741674 0.003448106 0.003431233 0.000656229 -0.000884571 -0.001381940 -0.002302484 0.002123548 -0.000373859 -0.002111993 -0.001516787 0.000726964 0.003814337 -0.002342870 -0.005739178 0.001747280 0.003328845 0.002412449 -0.000179177 -0.000950551 -0.001116465 0.002015242 -0.007960213 -0.000072382 -0.007744311 -0.000344871 0.001771661 -0.002454860 0.008177219 -0.001724561 0.008557491 0.001164408 -0.000621291 -0.000999599 0.008815870 0.000018617 -0.008775733 -0.001349109 0.000345245 0.001520958 -0.008411323 0.000769156 -0.001741124 0.008095277 0.000617512 0.008551558 0.001392498 -0.000648725 0.001388102 -0.008106523 0.000870285 -0.008165864 -0.000940923 -0.000929042 0.008025927 0.000581536 -0.000212662 -0.001253242 0.008149843 0.000470344 -0.008294486 -0.000855221 0.000170042 0.001367318 -0.008366607 -0.006000652 -0.000378660 0.005104078 0.006534278 0.002427071 0.003824658 -0.001264612 0.008495738 0.001360079 0.000088051 -0.001616042 0.008415055 0.000433800 -0.007158244 -0.000157633 -0.007261632 0.001643569 0.002079354 -0.000729092 0.001775295 -0.006666413 0.000806866 -0.008632483 -0.001383356 -0.000346198 0.001737981 -0.008429992 -0.004778952 -0.002702565 -0.004325720 -0.001036533 0.007221254 -0.000562532 0.005230097 -0.000550630 -0.005840439 -0.001060560 0.008266804 0.001603188 -0.000695940 -0.001065369 0.008471621 0.001135384 0.001358942 -0.007528527 0.007156618 0.001870750 0.001871265 0.001526564 -0.007380232 -0.000921299 0.008815870 0.004257824 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.950848225240 -589.950854387632 -0.000006162392 -589.950854389430 -0.000000001798 -589.950854393274 -0.000000003844 -589.950854393567 -0.000000000294 -589.950854393560 0.000000000007 -589.950854394 6 5.864356707495e+02 -3.250680448648e+03 1.131904613756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754195. IVT= 158600 IEndB= 158600 NGot= 939524096 MDV= 674738982 LenX= 674738982 LenY= 674692745 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.891454 -9.883890 -9.882396 -9.881139 -9.881091 -9.881069 -9.881046 -9.881006 -9.880970 -9.880934 -9.880532 -9.879012 -9.875944 -9.874949 -9.873242 -0.731788 -0.723889 -0.709816 -0.689214 -0.663652 -0.645445 -0.625982 -0.592353 -0.564338 -0.551198 -0.522296 -0.509054 -0.503338 -0.502964 -0.473210 -0.425368 -0.417732 -0.405697 -0.395601 -0.387776 -0.376645 -0.372235 -0.366941 -0.362026 -0.346568 -0.345141 -0.340200 -0.328493 -0.328191 -0.319938 -0.315695 -0.308509 -0.304355 -0.295708 -0.287160 -0.284452 -0.279788 -0.276597 -0.271549 -0.270824 -0.267110 -0.266866 -0.264767 -0.260630 -0.258368 -0.242719 0.080583 0.087769 0.088560 0.092318 0.096056 0.100441 0.107818 0.115206 0.118178 0.129301 0.133580 0.141078 0.141977 0.147051 0.151226 0.153141 0.156093 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1.226739 1.255984 1.287078 1.315840 1.338786 1.358516 1.376729 1.436871 1.509717 1.576112 22.479878 22.516965 22.553316 22.580740 22.603203 22.617353 22.634074 22.652065 22.664326 22.672899 22.680491 22.689842 22.697751 22.699223 22.703124 15.959897 15.958934 15.958813 15.958780 15.959804 15.958481 15.957907 15.957517 15.957261 15.957305 15.957878 15.957780 15.957734 15.957787 15.956980 1.301147 1.312654 1.328015 1.349677 1.375339 1.373790 1.393690 1.423999 1.373816 1.396039 1.420396 1.131093 1.290584 1.222544 1.290851 0.806751 0.831554 0.858606 0.904938 0.907409 1.011926 1.077735 0.983657 1.022149 1.084613 1.172875 1.026534 1.111445 1.036142 1.128478 1.057101 1.283049 1.171411 1.088219 1.190458 1.172066 1.142993 1.173906 1.165356 1.100960 1.059399 0.993887 1.321199 1.181503 1.249435 1.545588 0.984306 1.017827 0.943236 0.978665 0.949225 0.999663 1.015606 1.018972 1.042473 1.035551 1.075340 1.171058 1.047976 1.057779 1.176987 0.928779 1.104404 1.253346 0.854348 1.152083 1.288254 1.022858 1.087548 1.133222 0.966153 0.830074 1.265281 1.200873 0.935618 1.210429 1.052396 1.065739 1.223301 1.223891 1.268319 1.306780 1.086972 1.382555 1.320185 1.457090 1.464475 1.602639 1.338362 1.407733 1.360187 1.451351 1.375222 1.419024 1.278315 1.700243 1.412038 1.090036 1.020470 1.289417 1.371918 1.391025 1.594305 1.544009 1.620841 1.570895 1.410581 1.711362 1.428023 1.635293 1.476087 1.619325 1.636423 1.857558 2.512383 2.410767 2.260525 2.041221 1.981183 1.942082 2.341579 1.630394 2.452170 2.152721 2.180189 2.064073 2.684870 2.636756 1.955924 1.751601 1.644271 1.207776 2.029633 1.436391 1.907743 1.748308 2.249405 3.098582 2.259706 2.751374 3.064003 3.033649 3.050379 3.126450 3.098195 2.946126 2.561597 3.115692 3.092701 3.052755 3.037554 2.546057 3.027881 3.047867 2.780756 2.757819 2.663362 2.599432 2.577566 2.637793 2.621383 2.613188 2.611994 2.615982 2.565547 2.656935 2.559360 2.559515 2.573175 2.572888 2.645346 2.590291 2.588339 2.703639 2.605687 2.652170 2.674519 2.727143 2.852540 2.751698 2.729705 2.775329 2.815987 2.848352 57.417908 57.418318 57.417112 57.415336 57.410303 57.404734 57.404574 57.398337 57.390065 57.387204 57.382845 57.377905 57.371583 57.374215 57.372210 5.864356707495D+02 PT1708.700S 2017-06-17T17:04:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420811 0.004980 -0.403320 -0.392039 -0.398162 -0.400142 -0.395773 -0.393988 -0.412523 -0.386712 -0.763863 -0.354148 -0.725160 -0.371492 -0.698344 0.199832 0.194921 0.200169 0.207445 0.195271 0.191735 0.195728 0.200833 0.195797 0.200746 0.202382 0.200802 0.198920 0.198651 0.196819 0.197582 0.216676 0.194177 0.195114 0.214882 0.214466 0.218708 0.187728 0.190779 0.227516 0.214415 0.222057 0.198979 0.198254 0.211357 0.217362 0.211396 0.00000 -9.88107 -9.88105 -9.88101 -9.88097 -9.88093 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5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.17431 0.81419 0.72238 0.63942 0.85934 0.89973 0.89158 0.05002 0.18105 0.17241 1.17437 0.81414 0.72375 0.56327 0.85205 0.85417 0.89091 0.01883 0.01673 0.09504 1.17430 0.81420 0.72291 0.62138 0.86032 0.90200 0.89160 0.04860 0.19010 0.16903 1.17431 0.81420 0.72294 0.62275 0.85949 0.89885 0.89222 0.04629 0.18166 0.16891 1.17431 0.81421 0.72341 0.61914 0.85974 0.89972 0.89141 0.05100 0.18429 0.17070 1.17431 0.81421 0.72351 0.61862 0.85955 0.90066 0.89059 0.05004 0.18606 0.16761 1.17431 0.81421 0.72351 0.61879 0.85970 0.90124 0.88984 0.05030 0.18662 0.16719 1.17431 0.81421 0.72361 0.61830 0.85952 0.90184 0.88928 0.04979 0.18612 0.16453 1.17432 0.81426 0.72392 0.63186 0.91559 0.86178 0.86908 0.18019 0.09095 0.12946 1.17431 0.81422 0.72387 0.61772 0.85997 0.90211 0.88877 0.04735 0.18270 0.16216 1.17427 0.81429 0.72417 0.70293 0.88883 0.90364 0.90737 0.18916 0.22180 0.21782 1.17432 0.81423 0.72490 0.61163 0.85898 0.90205 0.88792 0.04104 0.18000 0.15802 1.17425 0.81440 0.72391 0.68665 0.91755 0.90484 0.88031 0.24678 0.21302 0.15427 1.17431 0.81428 0.72450 0.60693 0.85326 0.90497 0.89027 0.04803 0.18209 0.15819 1.17427 0.81436 0.72500 0.68402 0.88316 0.91239 0.90273 0.16778 0.22620 0.20683 0.51421 0.29043 0.51393 0.29875 0.51715 0.29196 0.51546 0.28133 0.51365 0.29599 0.51389 0.29491 0.51376 0.29474 0.51399 0.29216 0.51385 0.29382 0.51393 0.29347 0.51396 0.29204 0.51386 0.29395 0.51394 0.29231 0.51385 0.29387 0.51380 0.29509 0.51460 0.29358 0.51644 0.27496 0.51366 0.29758 0.51370 0.29656 0.51140 0.27662 0.51139 0.27748 0.51146 0.27728 0.51357 0.29864 0.51354 0.29930 0.51217 0.26840 0.51109 0.27647 0.51245 0.26738 0.51419 0.29136 0.51421 0.29089 0.51097 0.27946 0.51144 0.27381 0.51096 0.27944 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 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.404424 -0.003257 -0.394449 -0.381612 -0.387917 -0.385152 -0.385712 -0.381512 -0.391415 -0.373176 -0.744280 -0.353088 -0.715965 -0.356823 -0.696736 0.195366 0.187319 0.190892 0.203212 0.190356 0.191208 0.191503 0.193846 0.192331 0.192606 0.194003 0.192187 0.193749 0.192283 0.191118 0.191818 0.208603 0.188762 0.189742 0.211974 0.211129 0.211261 0.187784 0.187161 0.219432 0.212440 0.220172 0.194455 0.194891 0.209568 0.214743 0.209602 0.00000 4.11988701e-03 -1.60121215e-03 6.24610429e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0105 -0.0041 0.1588 0.1592 -102.9544 -99.3800 -100.0500 -0.0614 -0.4392 -1.1203 -2.1596 1.4148 0.7448 -0.0614 -0.4392 -1.1203 -13.6163 -3.7430 3.9681 3.2664 2.8946 12.1480 -0.4269 -1.0981 2.8226 -2.2389 -16204.4418 -543.7079 -332.9094 -13.5806 7.8027 -0.9643 3.3017 -3.5910 -4.8599 -2740.5971 -2709.1175 -158.7051 -16.3900 -8.5112 5.8400 0 -589.9508544 5.822E-9 7.871E-6 -1.6055966,1.0518564,0.5537402,-0.04563,-0.32651,-0.8329219 C01 [X(C15H32)] 0.0041199 -0.0016012 0.062461 @ -0.000003422 0.000011790 0.000004573 -0.000020057 0.000016287 0.000004782 0.000013773 -0.000001885 0.000003006 -0.000000201 -0.000011941 -0.000000468 -0.000023057 0.000005605 -0.000003814 0.000007946 0.000006133 0.000011398 0.000011067 -0.000004507 -0.000006570 -0.000014956 0.000000244 0.000002372 -0.000004337 -0.000016184 0.000010236 0.000012773 0.000003708 -0.000004011 0.000002095 -0.000013434 0.000008346 0.000012130 -0.000002995 -0.000002126 0.000003205 0.000011206 -0.000015141 -0.000018314 -0.000005592 -0.000008158 0.000012944 0.000001721 -0.000001193 -0.000002264 -0.000003754 -0.000001877 -0.000003250 -0.000002764 0.000009494 0.000009456 0.000009257 0.000022150 -0.000004064 0.000009453 -0.000002368 -0.000003024 0.000011139 0.000007801 -0.000001143 0.000003018 0.000011022 0.000000070 -0.000007393 0.000001308 0.000003469 0.000006663 0.000006912 0.000003696 0.000004288 -0.000005146 -0.000003082 -0.000007552 -0.000006078 0.000001162 -0.000006973 0.000007942 -0.000003025 0.000008143 -0.000008417 0.000001136 0.000006963 0.000003941 -0.000000527 -0.000005840 0.000004983 0.000002465 -0.000006422 -0.000005083 -0.000002613 -0.000000891 -0.000007208 0.000009116 0.000004750 -0.000001001 -0.000003161 0.000004406 -0.000006391 0.000000754 0.000005380 0.000001309 0.000004764 0.000003081 0.000018822 -0.000001736 0.000010117 0.000008968 -0.000002910 0.000000695 -0.000001606 -0.000000403 -0.000004280 0.000002413 -0.000002657 -0.000006128 -0.000006758 -0.000005295 -0.000015065 -0.000005181 0.000005449 -0.000005079 -0.000010281 0.000006934 -0.000011401 -0.000012112 0.000000008 0.000005295 -0.000010584 -0.000000148 0.000007938 0.000000199 -0.000002506 -0.000005839 -0.000011284 0.000005201 -0.000001265 -0.000008953 -0.000003464 -0.000010096 -0.000000166 180.16049999999996 AuxInfo=1/0/N:15,13,11,14,9,12,10,8,7,6,5,4,3,1,2/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s2;s8;s2;s10;s9;s12;s14;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000086735 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H32)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.16049999999996 0 1 AuxInfo=1/0/N:15,13,11,14,9,12,10,8,7,6,5,4,3,1,2/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s2;s8;s2;s10;s9;s12;s14;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16768.inp" -scrdir="/scratch/" chk=000086735-Freq.chk nprocshared=4 mem=7GB #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 000086735 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000086 0.000015 0.080713 0.025271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.401216e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 942.3893131994 214 488 214 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,13,11,14,9,12,10,8,7,6,5,4,3,1,2/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s2;s8;s2;s10;s9;s12;s14;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.553483 0.000000 1.545546 2.613366 0.000000 2.576773 3.983459 1.545721 0.000000 3.963416 5.196601 2.584827 1.545433 0.000000 5.158458 6.534525 3.966583 2.581926 1.545326 0.000000 6.509224 7.780607 5.168957 3.966468 2.584246 1.545397 0.000000 7.740097 9.103537 6.512876 5.163887 3.966200 2.582063 1.545386 0.000000 2.602655 1.558007 3.149385 4.607005 5.579495 6.998325 8.101696 9.487170 0.000000 9.075726 10.364415 7.752547 6.513066 5.168101 3.966417 2.584006 1.545462 10.649521 0.000000 2.546482 1.548525 3.956903 5.115979 6.485397 7.696264 9.045120 10.277680 2.570887 11.615366 0.000000 10.322274 11.678970 9.080034 7.746407 6.513080 5.164731 3.966662 2.582718 12.014113 1.545421 12.859951 0.000000 3.160519 2.623567 3.763304 4.948456 5.951719 7.220322 8.358981 9.641523 1.546241 10.838499 3.199952 12.125160 0.000000 11.649078 12.947605 10.335505 9.080053 7.751392 6.513137 5.167514 3.966769 13.208282 2.583583 14.190087 1.545912 13.351605 0.000000 12.898630 14.251465 11.648607 10.323067 9.075020 7.741527 6.508371 5.159569 14.554806 3.962019 15.436361 2.576867 14.636034 1.544133 0.000000 1.109895 2.189289 2.181166 2.828857 4.266470 5.291245 6.702115 7.826666 2.888629 9.213808 2.794147 10.383259 2.864124 11.753829 12.943133 0.000000 1.110595 2.173818 2.172359 2.764357 4.216647 5.238259 6.650597 7.785558 3.540011 9.169485 2.710540 10.352122 4.165346 11.717917 12.919395 1.771158 0.000000 2.160177 1.112635 2.819912 4.225480 5.278657 6.672906 7.823511 9.198340 2.154997 10.391328 2.160224 11.751036 3.534421 12.966922 14.309938 3.084216 2.488240 0.000000 2.188206 2.894615 1.109086 2.174110 2.806279 4.236145 5.274941 6.667193 2.838510 7.813947 4.326413 9.179698 3.248285 10.371978 11.716972 2.524299 3.094496 3.224396 0.000000 2.180895 2.815398 1.110641 2.181546 2.815004 4.267413 5.295306 6.713070 3.417463 7.847212 4.222063 9.236309 4.387438 10.416509 11.781109 3.096411 2.552198 2.567006 1.776040 0.000000 2.801256 4.237055 2.180839 1.110344 2.180529 2.826430 4.260204 5.303612 5.169907 6.704517 5.172478 7.851519 5.632841 9.227202 10.411076 3.159938 2.527379 4.364910 3.091346 2.538759 0.000000 2.803994 4.283893 2.179195 1.110504 2.179819 2.793791 4.246153 5.258015 4.799617 6.676466 5.251979 7.796532 4.792786 9.187549 10.349656 2.600449 3.072908 4.774733 2.527961 3.096048 1.775351 0.000000 4.263375 5.319271 2.830124 2.180502 1.110262 2.181382 2.808238 4.262614 5.761278 5.288575 6.664411 6.706170 6.390150 7.838779 9.222236 4.809870 4.427394 5.166119 3.156548 2.605346 2.523928 3.095558 0.000000 4.244611 5.324549 2.798355 2.180205 1.110418 2.179113 2.818845 4.247057 5.389367 5.286686 6.701667 6.681124 5.628436 7.826093 9.191074 4.449470 4.749007 5.480569 2.561898 3.112918 3.095865 2.548477 1.775825 0.000000 5.271232 6.711468 4.244472 2.814962 2.178478 1.110376 2.179611 2.794670 7.106243 4.245268 7.781434 5.261441 7.091827 6.677340 7.795963 5.168055 5.412750 7.024158 4.407967 4.791267 3.167544 2.568903 3.095395 2.526265 0.000000 5.275547 6.700079 4.260657 2.804216 2.180875 1.110297 2.180202 2.825556 7.389132 4.260947 7.738170 5.301918 7.704966 6.704478 7.841787 5.467603 5.118253 6.777142 4.777463 4.477850 2.592817 3.096272 2.544830 3.095507 1.775601 0.000000 6.677528 7.855483 5.266916 4.248933 2.798072 2.180072 1.110388 2.179335 7.960428 2.816459 9.194091 4.249502 8.128503 5.285287 6.681205 6.820822 6.993916 7.943999 5.137303 5.438621 4.788454 4.452973 3.102510 2.575464 2.547535 3.095545 0.000000 6.706233 7.877587 5.311599 4.262025 2.829518 2.180701 1.110275 2.180943 8.250536 2.809460 9.184211 4.260211 8.699639 5.287216 6.696899 7.070024 6.788849 7.762465 5.493325 5.203504 4.442275 4.787570 2.598264 3.171703 3.095545 2.524207 1.775872 0.000000 7.824570 9.232734 6.704864 5.282061 4.261521 2.806677 2.180834 1.110314 9.788464 2.180197 10.316402 2.821255 10.013198 4.259493 5.288944 7.947299 7.711409 9.288454 7.031536 6.863893 5.187033 5.420006 4.476304 4.788497 3.101586 2.594301 3.095629 2.542084 0.000000 7.806727 9.218848 6.673754 5.278330 4.243486 2.813206 2.178841 1.110369 9.548275 2.179786 10.332120 2.800598 9.525655 4.248481 5.263670 7.734982 7.900702 9.444185 6.759559 7.045841 5.495044 5.136569 4.786274 4.416239 2.567744 3.163014 2.528935 3.095340 1.775675 0.000000 3.536908 2.175431 4.147839 5.646861 6.585599 8.037884 9.102102 10.517648 1.109348 11.645204 2.754674 13.036386 2.176154 14.200429 15.570607 3.876103 4.337427 2.467970 3.868416 4.235630 6.147223 5.892096 6.668448 6.389404 8.190796 8.408129 8.947295 9.185692 10.814728 10.615348 0.000000 2.878326 2.188089 2.840300 4.316696 5.018318 6.504341 7.457271 8.903333 1.108035 9.965916 3.514957 11.381660 2.173989 12.502217 13.892745 3.313658 3.866450 2.428931 2.297745 2.947828 5.005992 4.645938 5.110217 4.707671 6.703208 6.992646 7.236099 7.546406 9.277875 9.028339 1.770724 0.000000 9.192123 10.413508 7.810642 6.684105 5.269930 4.250422 2.802496 2.180128 10.535193 1.110426 11.726434 2.179576 10.658708 2.813997 4.248695 9.299156 9.416396 10.471963 7.714464 7.932854 7.047066 6.810266 5.436206 5.152879 4.449557 4.790720 2.577665 3.113010 3.095663 2.543595 11.516084 9.792202 0.000000 9.225874 10.447431 7.858893 6.704260 5.305851 4.259823 2.824035 2.180670 10.777363 1.110346 11.731570 2.180515 11.117774 2.809927 4.253389 9.492226 9.274452 10.355522 7.977389 7.796582 6.823905 7.039531 5.191608 5.499381 4.785118 4.444637 3.159913 2.593577 2.528114 3.095739 11.725438 10.049167 1.775931 0.000000 2.790520 2.200955 4.221858 5.191218 6.608554 7.716478 9.106214 10.272736 3.533695 11.644141 1.106306 12.841351 4.226420 14.199918 15.408976 3.146336 2.489720 2.491411 4.829671 4.393461 5.008480 5.390243 6.727777 6.998009 7.852472 7.599123 9.385271 9.197605 10.192471 10.370039 3.749380 4.355225 11.858179 11.720516 0.000000 3.519990 2.206206 4.801310 6.080269 7.373914 8.657665 9.952918 11.237893 2.790809 12.534194 1.106423 13.819622 3.514818 15.116019 16.395941 3.815130 3.735943 2.527017 5.056934 4.928852 6.173411 6.269026 7.474333 7.523694 8.782376 8.730858 10.054594 10.039766 11.303738 11.322822 2.513668 3.764518 12.608499 12.612075 1.788827 0.000000 2.817305 2.206992 4.293943 5.297577 6.728623 7.839530 9.240748 10.398437 2.889571 11.780562 1.106297 12.965424 2.943520 14.333918 15.530737 2.609355 3.066806 3.097261 4.559203 4.801723 5.417498 5.198492 7.076739 6.890818 7.766972 7.918954 9.357544 9.506656 10.461514 10.334489 3.189600 3.917388 11.869978 11.997508 1.783013 1.787931 0.000000 10.392720 11.788621 9.227064 7.831876 6.704936 5.285073 4.261336 2.810557 12.261874 2.181502 12.898411 1.110386 12.428094 2.179855 2.807724 10.478670 10.303589 11.832703 9.455466 9.357834 7.779850 7.909163 6.855904 7.044995 5.429784 5.187209 4.790329 4.468572 2.592935 3.115004 13.286706 11.686594 3.096309 2.540114 12.784949 13.881730 13.021345 0.000000 10.366615 11.761621 9.188805 7.818493 6.678971 5.281427 4.248680 2.814180 12.051788 2.180351 12.897674 1.110397 12.022064 2.179642 2.798057 10.308735 10.435990 11.937112 9.236825 9.473521 7.980888 7.710796 7.044098 6.779395 5.142077 5.491654 4.427886 4.788578 3.154668 2.574372 13.104171 11.467712 2.532513 3.096133 12.915647 13.881947 12.908518 1.775829 0.000000 3.523820 2.902548 4.465189 5.572656 6.732970 7.925387 9.159496 10.379435 2.208345 11.644434 2.903661 12.879370 1.105213 14.158807 15.399146 3.068509 4.359807 3.903212 4.137043 5.123351 6.124658 5.321007 7.208613 6.510632 7.731569 8.319440 8.996807 9.534064 10.685021 10.214592 2.555695 3.107569 11.515435 11.953879 3.931583 3.144042 2.348896 13.131223 12.736990 0.000000 4.172431 3.569814 4.543876 5.723469 6.541280 7.823614 8.836240 10.138976 2.195092 11.245811 4.171609 12.553620 1.105732 13.711565 15.017172 3.904579 5.214749 4.342046 3.827583 5.099574 6.510925 5.564518 6.967760 6.052846 7.680096 8.417416 8.476837 9.183939 10.607896 10.004946 2.501645 2.508162 10.962361 11.537960 5.237507 4.297135 3.936979 12.940714 12.432451 1.782925 0.000000 2.872367 2.920727 3.284382 4.218932 5.203191 6.359937 7.518402 8.732660 2.206370 9.955361 3.650284 11.193357 1.105490 12.444791 13.691490 2.335133 3.904298 3.882459 2.715842 4.118267 4.982169 3.899144 5.789121 4.859159 6.130379 6.884325 7.285203 7.957111 9.122049 8.547648 3.107906 2.541721 9.779385 10.304492 4.531218 4.226170 3.292689 11.503520 11.038936 1.785896 1.783169 0.000000 11.734707 12.980853 10.372951 9.198256 7.813183 6.684811 5.273277 4.249889 13.110354 2.804423 14.275792 2.178099 13.201939 1.109348 2.181922 11.817074 11.906735 13.024254 10.291310 10.473357 9.473582 9.281920 7.930561 7.730136 6.806620 7.047884 5.155314 5.444750 4.788689 4.445697 14.088312 12.357517 2.577800 3.120805 14.370447 15.171846 14.403371 3.093467 2.537073 14.049399 13.475965 12.301106 0.000000 11.766969 13.015596 10.417153 9.218503 7.845661 6.695892 5.293624 4.254045 13.314758 2.814786 14.285747 2.178431 13.582557 1.109293 2.182213 11.973655 11.799365 12.939813 10.498826 10.380370 9.312915 9.454682 7.775791 7.975101 7.032618 6.820303 5.481009 5.178129 4.443264 4.782597 14.269806 12.572824 3.144602 2.584700 14.261867 15.181582 14.512931 2.529924 3.093535 14.416830 13.956588 12.728780 1.774541 0.000000 12.969722 14.353304 11.767309 10.413111 9.228243 7.856102 6.716780 5.316100 14.617275 4.280813 15.503546 2.843591 14.582158 2.197685 1.106539 12.919655 13.023994 14.496399 11.793257 12.000476 10.546782 10.322052 9.502572 9.293238 7.753422 8.010047 6.824581 7.075095 5.514290 5.185752 15.658058 13.992862 4.463795 4.813927 15.508063 16.483345 15.519577 3.173023 2.611386 15.313069 14.945263 13.597495 2.546919 3.108169 0.000000 13.823779 15.140814 12.529815 11.250126 9.946855 8.673049 7.364312 6.100157 15.399265 4.782445 16.365092 3.540670 15.503334 2.205191 1.105706 13.897238 13.869674 15.166776 12.562265 12.618141 11.365143 11.313728 10.037216 10.014106 8.771075 8.808547 7.463580 7.473670 6.276181 6.256818 16.395665 14.693232 4.939440 4.940931 16.356589 17.303256 16.485144 3.822911 3.816446 16.299663 15.843795 14.575999 2.531284 2.530427 1.787542 0.000000 12.998374 14.384386 11.806041 10.430383 9.255495 7.864853 6.732534 5.318682 14.801680 4.287539 15.512019 2.843034 14.929261 2.198231 1.106577 13.063018 12.924414 14.419717 11.975563 11.918613 10.400891 10.477689 9.372804 9.499015 7.952768 7.808297 7.075330 6.870734 5.214052 5.477951 15.822318 14.184402 4.815849 4.483235 15.406004 16.491724 15.621042 2.621152 3.156458 15.652284 15.382374 13.987374 3.108411 2.549276 1.785628 1.787451 0.000000 C15H32 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 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:15,13,11,14,9,12,10,8,7,6,5,4,3,1,2/rA:47CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s3;s4;s5;s6;s7;s2;s8;s2;s10;s9;s12;s14;s1;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4181225 0.0907854 0.0895464 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= 11935 NPrTT= 57702 LenC2= 9052 LenP2D= 28068. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.13D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 198 198 198 198 198 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -589.465511839893 -589.623266083999 -0.157754244106 -589.949311310723 -0.326045226724 -589.949381446370 -0.000070135647 -589.950651813942 -0.001270367572 -589.950661112070 -0.000009298128 -589.950839746215 -0.000178634145 -589.950839743483 0.000000002732 -589.950839900941 -0.000000157458 -589.950839906853 -0.000000005911 -589.950839907246 -0.000000000394 -589.950839907275 -0.000000000028 -589.950839907 12 5.864357468610e+02 -3.250680532868e+03 1.131904632900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754563. IVT= 158968 IEndB= 158968 NGot= 939524096 MDV= 674738614 LenX= 674738614 LenY= 674692377 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= 23005 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269609198. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 9.33D-15 1.00D-09 XBig12= 1.34D+02 2.32D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 9.33D-15 1.00D-09 XBig12= 5.85D+00 3.66D-01. 141 vectors produced by pass 2 Test12= 9.33D-15 1.00D-09 XBig12= 1.69D-02 1.06D-02. 138 vectors produced by pass 3 Test12= 9.33D-15 1.00D-09 XBig12= 1.46D-06 9.05D-05. 42 vectors produced by pass 4 Test12= 9.33D-15 1.00D-09 XBig12= 3.18D-11 4.05D-07. 3 vectors produced by pass 5 Test12= 9.33D-15 1.00D-09 XBig12= 2.34D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 606 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.408 -1.045 144.514 -0.222 -1.611 139.311 247.225 0.349 241.712 0.233 0.846 239.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2354.800S 2017-06-17T17:14:09.000+02:00 -9.89145 -9.88389 -9.88239 -9.88114 -9.88109 -9.88107 -9.88105 -9.88101 -9.88097 -9.88093 -9.88053 -9.87901 -9.87594 -9.87495 -9.87324 -0.73179 -0.72389 -0.70982 -0.68921 -0.66365 -0.64544 -0.62598 -0.59235 -0.56434 -0.55120 -0.52230 -0.50905 -0.50334 -0.50296 -0.47321 -0.42537 -0.41773 -0.40570 -0.39560 -0.38778 -0.37664 -0.37223 -0.36694 -0.36203 -0.34657 -0.34514 -0.34020 -0.32849 -0.32819 -0.31994 -0.31569 -0.30851 -0.30435 -0.29571 -0.28716 -0.28445 -0.27979 -0.27660 -0.27155 -0.27082 -0.26711 -0.26687 -0.26477 -0.26063 -0.25837 -0.24272 0.08058 0.08777 0.08856 0.09232 0.09606 0.10044 0.10782 0.11521 0.11818 0.12930 0.13358 0.14108 0.14198 0.14705 0.15123 0.15314 0.15610 0.15666 0.15893 0.16347 0.17080 0.17202 0.17695 0.18113 0.18128 0.18242 0.18973 0.19271 0.19458 0.19960 0.19988 0.20345 0.20535 0.20690 0.21586 0.22175 0.22668 0.23032 0.23244 0.23765 0.24309 0.24630 0.25153 0.25365 0.26288 0.27495 0.27647 0.28078 0.28252 0.29398 0.30860 0.31125 0.31260 0.31420 0.31959 0.32027 0.33149 0.33622 0.34163 0.35074 0.35286 0.36847 0.37285 0.37946 0.38548 0.39135 0.40718 0.41523 0.42144 0.42963 0.43985 0.44775 0.46293 0.46468 0.48200 0.48309 0.49459 0.50650 0.51052 0.51211 0.52039 0.52885 0.54157 0.55417 0.55788 0.56622 0.59232 0.61890 0.65211 0.67925 0.77293 0.84179 0.85101 0.86628 0.88616 0.90621 0.91593 0.94907 0.95922 0.97041 0.97455 0.97914 0.99178 0.99463 1.00847 1.01450 1.02245 1.02982 1.05212 1.06549 1.06980 1.08134 1.08634 1.09337 1.10538 1.11415 1.11968 1.12635 1.14062 1.14956 1.16554 1.17120 1.17769 1.18298 1.18934 1.19573 1.19862 1.21441 1.22674 1.25598 1.28708 1.31585 1.33879 1.35852 1.37673 1.43687 1.50972 1.57611 22.47988 22.51697 22.55332 22.58074 22.60320 22.61735 22.63407 22.65207 22.66433 22.67290 22.68049 22.68984 22.69775 22.69922 22.70313 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 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.404404 -0.003165 -0.394455 -0.381598 -0.387926 -0.385144 -0.385720 -0.381512 -0.391404 -0.373179 -0.744328 -0.353087 -0.715998 -0.356822 -0.696738 0.195351 0.187316 0.190867 0.203207 0.190352 0.191204 0.191498 0.193848 0.192332 0.192604 0.194002 0.192189 0.193751 0.192284 0.191119 0.191813 0.208596 0.188763 0.189742 0.211979 0.211134 0.211265 0.187784 0.187161 0.219438 0.212446 0.220175 0.194455 0.194890 0.209569 0.214743 0.209603 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 C C C C C C C C C C C C C C C -0.021737 0.187702 -0.000896 0.001104 -0.001746 0.001462 0.000220 0.001891 0.009005 0.005326 -0.109951 0.021858 -0.063939 0.032523 -0.062823 0.00000 -4.13472424e-03 -2.67600126e-03 -6.24049565e-02 2.11408406e+02 -1.04474415e+00 1.44514408e+02 -2.22196652e-01 -1.61146538e+00 1.39310869e+02 -24.0795 -3.8437 -3.3815 -0.0014 -0.0012 0.0014 10.9298 24.1855 27.4687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4144 23.7239 27.4141 42.2458 55.5702 70.6265 75.9895 94.1046 102.3349 123.2687 134.6101 144.0396 146.0416 156.6519 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