Gaussian 09 GINC-KIMIK2019 CBGUSER 000078653 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.15929999999992 0 1 AuxInfo=1/0/N:5,7,3,9,4,11,6,13,8,16,10,15,12,17,14,2,1/CRV:8.3,10.3,15.3,16.1/rA:43OO1CCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;;s13s15;s1s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7730.inp" -scrdir="/scratch/" chk=000078653.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 000078653 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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 1 1 2 3 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 15 15 15 15 16 17 17 14 17 14 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 16 38 16 17 39 40 41 42 43 1.3641 1.437 1.2236 1.5312 1.5301 1.0929 1.0963 1.5342 1.0966 1.0972 1.5324 1.0973 1.0958 1.5332 1.0971 1.0971 1.535 1.0972 1.0971 1.5295 1.0971 1.0966 1.534 1.0962 1.0982 1.5269 1.0945 1.0969 1.5038 1.0962 1.0931 1.5086 1.0958 1.0963 1.3425 1.0891 1.5033 1.5269 1.0941 1.0965 1.0891 1.0963 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|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 16 1 1 2 16 16 16 17 17 39 13 13 15 1 1 1 15 15 42 1 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 16 38 38 2 12 12 17 39 40 39 40 40 15 41 41 15 42 43 42 43 43 116.5617 111.3371 109.4376 109.7753 109.1898 109.7427 107.2662 113.9227 109.5904 109.3092 109.3236 108.3412 106.0494 113.2823 108.8434 110.0939 108.3387 109.8526 106.1604 116.0155 108.3228 108.6997 108.9716 108.1301 106.2781 115.8703 108.8389 108.3425 108.3876 108.688 106.3036 113.8785 108.5299 109.1512 109.1178 109.8293 106.0304 113.6323 110.2427 107.5977 110.0414 109.1313 105.8675 111.26 110.1827 109.9639 109.4079 109.6694 106.2288 111.4187 109.1739 109.3088 108.4282 110.6808 107.7427 111.2652 110.3105 111.7211 108.7369 107.6999 106.9475 127.4696 115.8536 116.6721 126.3476 109.6751 123.9729 112.2628 111.5031 107.618 109.5583 108.8261 106.875 127.8387 116.9328 115.1855 108.7379 109.596 108.9806 108.9621 111.4553 109.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 10 10 36 36 37 37 11 11 38 38 17 17 39 39 40 40 16 16 16 39 39 39 40 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 14 14 17 17 17 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 12 15 42 43 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 16 38 16 38 16 38 1 2 1 2 1 2 15 41 15 41 13 41 13 41 13 41 1 42 43 1 42 43 1 42 43 1.6691 -179.0777 163.8784 44.8667 -74.4447 179.4219 56.5936 -59.2326 58.6204 -64.2079 179.9659 -58.8541 178.3175 62.4914 -176.071 63.3467 -52.6295 -55.1243 -175.7065 68.3173 62.1861 -58.3962 -174.3724 -51.578 -174.4457 70.4786 71.396 -51.4718 -166.5474 -173.4597 63.6726 -51.4031 61.5635 -60.8397 -176.029 -177.5686 60.0282 -55.1611 -62.0106 175.5863 60.397 -54.6236 -176.3679 68.4998 67.9031 -53.8412 -168.9735 -176.9813 61.2744 -53.8579 60.2911 -63.7687 -178.7729 -177.0675 58.8728 -56.1314 -61.9336 174.0066 59.0024 174.9157 53.3885 -63.3758 -63.666 174.8069 58.0426 52.1627 -69.3644 173.8713 176.2613 56.5313 -61.095 -59.57 -179.3 63.0737 56.1895 -63.5406 178.8331 -166.4779 72.7523 -46.0653 -44.5001 -165.2699 75.9124 71.6424 -49.1274 -167.9451 140.4082 -40.4129 -99.4211 79.7577 18.5559 -162.2652 66.7705 -113.9547 -171.5394 7.7353 -55.9858 123.2889 2.3188 179.8026 -176.8542 0.6296 -118.839 63.6399 4.533 -172.9881 121.4351 -56.086 70.8227 -169.769 -49.3322 -53.6326 65.7756 -173.7875 -170.158 -50.7497 69.6871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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= 59088 LenC2= 10998 LenP2D= 34968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.41D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00084 0.00275 0.00354 0.00357 0.00376 0.00397 0.00515 0.00670 0.00865 0.01154 0.01221 0.01606 0.01912 0.02256 0.02656 0.03113 0.03369 0.03440 0.03510 0.03560 0.03618 0.03798 0.04012 0.04080 0.04570 0.04719 0.04730 0.04763 0.04799 0.04833 0.04840 0.05041 0.05136 0.05210 0.05361 0.05507 0.05818 0.05971 0.08203 0.08300 0.08376 0.08502 0.08553 0.08608 0.08672 0.08698 0.08773 0.08799 0.09251 0.09434 0.09570 0.10251 0.10906 0.11187 0.12241 0.12286 0.12454 0.12506 0.12522 0.12693 0.12862 0.12958 0.13844 0.15976 0.16021 0.16307 0.17148 0.17747 0.21283 0.21709 0.21936 0.21946 0.22060 0.22103 0.22341 0.22406 0.22662 0.23718 0.25923 0.28554 0.28824 0.29112 0.29146 0.29196 0.29400 0.29431 0.29808 0.30038 0.30361 0.31282 0.31895 0.32142 0.33887 0.33917 0.33968 0.33993 0.33998 0.34002 0.34012 0.34025 0.34027 0.34051 0.34077 0.34082 0.34098 0.34102 0.34108 0.34127 0.34148 0.34165 0.34204 0.34338 0.34404 0.34499 0.34703 0.34840 0.34924 0.36768 0.41844 0.50258 0.57433 0.87413 RFO step: Lambda=-4.26966586D-08. 1 2 3 0.00170601 0.00000149 0.00000000 0.00000120 0.00000085 0.00000085 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 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 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 2.64680 2.81604 2.36794 2.92192 2.92245 2.09152 2.09804 2.93277 2.09642 2.09659 2.93039 2.09661 2.09663 2.93268 2.09651 2.09627 2.92986 2.09707 2.09774 2.91878 2.09599 2.09646 2.93379 2.09258 2.09687 2.93467 2.08605 2.09443 2.86618 2.10174 2.08787 2.87166 2.08445 2.09386 2.57076 2.08343 2.86612 2.90270 2.08663 2.09883 2.08189 2.08902 2.09008 2.03770 1.96694 1.90483 1.91659 1.90387 1.91264 1.85558 2.00262 1.89504 1.90621 1.91010 1.89726 1.84623 1.99287 1.90267 1.90067 1.89978 1.91471 1.84753 2.00536 1.89423 1.90602 1.90528 1.89174 1.85548 2.01246 1.89682 1.90038 1.89632 1.89600 1.85562 1.98748 1.90104 1.90903 1.91503 1.89538 1.85095 1.99203 1.92551 1.89493 1.90258 1.89305 1.85013 1.95997 1.91253 1.92096 1.88588 1.91396 1.86794 1.95479 1.88639 1.92032 1.91509 1.92541 1.85899 1.97396 1.94317 1.89307 1.88359 1.88140 1.88584 2.23413 2.00169 2.04736 2.14395 1.92434 2.21489 1.98801 1.94757 1.90063 1.89797 1.86300 1.86054 2.22483 2.05519 2.00308 1.86779 1.89427 1.89444 1.95499 1.96057 1.88992 0.00829 -3.13654 3.02557 0.91259 -1.13786 3.09924 0.95622 -1.04913 0.98126 -1.16176 3.11607 -1.04639 3.09378 1.08843 -3.04851 1.10603 -0.90200 -0.92998 -3.05862 1.21652 1.09490 -1.03374 -3.04178 -0.93509 -3.07312 1.19429 1.19980 -0.93823 -2.95401 -3.07475 1.07041 -0.94536 1.10714 -1.02612 -3.04045 -3.04582 1.10410 -0.91022 -1.03172 3.11820 1.10387 -0.92091 -3.06436 1.20306 1.21115 -0.93229 -2.94806 -3.05800 1.08174 -0.93403 1.11442 -1.03464 -3.05504 -3.03523 1.09889 -0.92151 -1.02351 3.11061 1.09021 3.09255 0.99658 -1.05304 -1.05486 3.13235 1.08273 0.96104 -1.13494 3.09863 3.09786 0.98621 -1.03710 -1.02387 -3.13553 1.12435 0.98310 -1.12855 3.13132 -2.91986 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0.00003 0.00001 -0.00001 -0.00003 -0.00005 0.00004 -0.00003 0.00005 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00000 0.00003 0.00002 0.00001 -0.00004 -0.00003 0.00022 0.00007 0.00006 -0.00010 -0.00016 -0.00011 -0.00005 0.00003 0.00002 -0.00004 0.00010 -0.00007 -0.00007 0.00000 0.00003 0.00006 -0.00004 0.00003 -0.00003 0.00003 0.00000 0.00003 -0.00002 0.00008 -0.00001 -0.00003 -0.00005 -0.00016 -0.00037 0.00135 0.00136 0.00138 -0.00029 -0.00035 -0.00031 -0.00024 -0.00029 -0.00025 -0.00028 -0.00033 -0.00029 0.00021 0.00017 0.00019 0.00017 0.00012 0.00015 0.00017 0.00013 0.00015 -0.00069 -0.00055 -0.00057 -0.00064 -0.00050 -0.00053 -0.00064 -0.00050 -0.00053 0.00021 0.00019 0.00015 0.00022 0.00020 0.00016 0.00026 0.00024 0.00020 0.00044 0.00043 0.00041 0.00032 0.00031 0.00030 0.00029 0.00028 0.00027 -0.00021 -0.00012 -0.00014 -0.00018 -0.00008 -0.00010 -0.00016 -0.00007 -0.00009 0.00039 0.00038 0.00042 0.00040 0.00039 0.00043 0.00041 0.00040 0.00045 0.00023 0.00019 0.00019 0.00012 0.00008 0.00009 0.00016 0.00012 0.00013 0.00020 0.00012 0.00017 0.00019 0.00011 0.00017 0.00016 0.00009 0.00014 0.00079 0.00062 0.00084 0.00067 0.00079 0.00061 -0.00166 -0.00188 -0.00150 -0.00172 -0.00176 -0.00198 -0.00015 -0.00020 0.00003 -0.00002 0.00014 0.00019 0.00016 0.00021 0.00022 0.00027 0.00021 0.00020 0.00011 0.00021 0.00020 0.00011 0.00017 0.00016 0.00007 0.00001 0.00020 -0.00014 0.00007 0.00012 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00001 0.00002 0.00005 0.00002 0.00002 0.00000 0.00003 0.00002 -0.00014 0.00004 0.00001 -0.00019 0.00001 0.00005 0.00011 0.00002 0.00002 0.00023 0.00005 0.00003 -0.00001 0.00000 0.00007 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00015 0.00007 0.00002 0.00004 -0.00006 0.00009 0.00013 0.00000 -0.00009 -0.00002 -0.00004 0.00002 0.00002 -0.00005 -0.00009 0.00002 0.00009 0.00001 0.00005 -0.00006 0.00011 -0.00007 0.00001 -0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00006 0.00004 -0.00001 0.00001 -0.00002 -0.00002 -0.00013 -0.00004 0.00005 0.00013 0.00002 -0.00005 0.00002 0.00000 0.00016 -0.00004 -0.00009 0.00016 0.00012 -0.00003 -0.00005 -0.00018 -0.00002 0.00027 -0.00004 0.00018 -0.00009 -0.00022 -0.00012 -0.00017 0.00015 0.00003 0.00007 -0.00010 0.00004 -0.00011 -0.00004 -0.00001 0.00008 0.00003 0.00005 -0.00008 0.00007 0.00001 -0.00009 -0.00005 -0.00004 0.00003 0.00003 0.00011 -0.00053 -0.00076 0.00133 0.00137 0.00129 -0.00122 -0.00128 -0.00125 -0.00122 -0.00128 -0.00126 -0.00139 -0.00144 -0.00142 0.00004 0.00004 0.00011 0.00006 0.00006 0.00013 0.00016 0.00016 0.00023 -0.00103 -0.00093 -0.00091 -0.00097 -0.00086 -0.00085 -0.00097 -0.00086 -0.00085 -0.00008 -0.00003 -0.00004 -0.00012 -0.00007 -0.00008 -0.00005 0.00000 -0.00001 0.00088 0.00092 0.00095 0.00078 0.00082 0.00085 0.00070 0.00074 0.00077 -0.00068 -0.00064 -0.00056 -0.00071 -0.00067 -0.00060 -0.00073 -0.00069 -0.00061 0.00125 0.00106 0.00116 0.00119 0.00100 0.00110 0.00116 0.00098 0.00107 0.00038 0.00026 0.00024 0.00024 0.00013 0.00010 0.00035 0.00024 0.00022 -0.00026 -0.00031 -0.00024 -0.00016 -0.00021 -0.00014 -0.00020 -0.00025 -0.00018 0.00318 0.00287 0.00340 0.00309 0.00324 0.00293 -0.00152 -0.00177 -0.00146 -0.00170 -0.00176 -0.00201 -0.00046 -0.00030 -0.00014 0.00002 0.00057 0.00041 0.00057 0.00041 0.00060 0.00045 -0.00067 -0.00077 -0.00058 -0.00061 -0.00071 -0.00052 -0.00072 -0.00082 -0.00064 2.64681 2.81624 2.36780 2.92199 2.92257 2.09150 2.09801 2.93279 2.09643 2.09660 2.93036 2.09663 2.09662 2.93269 2.09652 2.09629 2.92991 2.09708 2.09775 2.91878 2.09602 2.09647 2.93365 2.09262 2.09689 2.93448 2.08606 2.09448 2.86629 2.10176 2.08788 2.87189 2.08449 2.09389 2.57076 2.08343 2.86620 2.90267 2.08665 2.09882 2.08192 2.08903 2.09007 2.03769 1.96679 1.90490 1.91661 1.90392 1.91258 1.85567 2.00275 1.89503 1.90612 1.91007 1.89722 1.84625 1.99289 1.90262 1.90058 1.89980 1.91481 1.84753 2.00541 1.89417 1.90612 1.90520 1.89175 1.85545 2.01245 1.89681 1.90041 1.89630 1.89601 1.85561 1.98751 1.90099 1.90908 1.91502 1.89540 1.85093 1.99201 1.92538 1.89488 1.90264 1.89318 1.85014 1.95992 1.91255 1.92097 1.88605 1.91392 1.86785 1.95495 1.88650 1.92028 1.91503 1.92523 1.85897 1.97423 1.94313 1.89325 1.88351 1.88118 1.88571 2.23396 2.00184 2.04738 2.14402 1.92423 2.21493 1.98790 1.94753 1.90062 1.89805 1.86303 1.86059 2.22475 2.05526 2.00310 1.86770 1.89422 1.89441 1.95502 1.96060 1.89003 0.00776 -3.13730 3.02690 0.91396 -1.13657 3.09802 0.95495 -1.05038 0.98003 -1.16304 3.11482 -1.04777 3.09234 1.08701 -3.04846 1.10608 -0.90189 -0.92992 -3.05857 1.21665 1.09507 -1.03358 -3.04155 -0.93613 -3.07404 1.19338 1.19883 -0.93909 -2.95485 -3.07572 1.06955 -0.94622 1.10706 -1.02616 -3.04049 -3.04594 1.10403 -0.91030 -1.03177 3.11820 1.10386 -0.92004 -3.06344 1.20400 1.21193 -0.93148 -2.94721 -3.05730 1.08248 -0.93326 1.11374 -1.03528 -3.05560 -3.03595 1.09821 -0.92211 -1.02424 3.10992 1.08959 3.09380 0.99764 -1.05188 -1.05367 3.13335 1.08383 0.96220 -1.13396 3.09970 3.09824 0.98647 -1.03686 -1.02363 -3.13540 1.12445 0.98346 -1.12831 3.13154 -2.92012 1.23861 -0.83408 -0.80865 -2.93310 1.27740 1.22158 -0.90288 -2.97556 2.41999 -0.71662 -1.76800 1.37857 0.27471 -2.86190 1.01986 -2.12537 -3.10571 0.03224 -1.07310 2.06485 0.03405 -3.12216 -3.11264 0.01434 -2.09310 1.06274 0.06415 -3.06320 2.11322 -1.01413 1.23194 -2.97729 -0.84545 -0.95189 1.12206 -3.02928 -2.95311 -0.87916 1.25269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.006437 0.001706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.211684e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 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 15 15 15 15 16 17 17 14 17 14 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 10 28 29 11 30 31 12 32 33 13 34 35 14 36 37 16 38 16 17 39 40 41 42 43 1.4006 1.4902 1.2531 1.5462 1.5465 1.1068 1.1102 1.552 1.1094 1.1095 1.5507 1.1095 1.1095 1.5519 1.1094 1.1093 1.5504 1.1097 1.1101 1.5446 1.1091 1.1094 1.5525 1.1073 1.1096 1.553 1.1039 1.1083 1.5167 1.1122 1.1049 1.5196 1.103 1.108 1.3604 1.1025 1.5167 1.536 1.1042 1.1107 1.1017 1.1055 1.106 -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 = 0.0001|-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 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 14 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 7 11 11 30 8 8 8 12 12 32 9 9 9 13 13 34 10 10 10 14 14 36 11 11 16 1 1 2 16 16 16 17 17 39 13 13 15 1 1 1 15 15 42 1 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 17 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 16 38 38 2 12 12 17 39 40 39 40 40 15 41 41 15 42 43 42 43 43 116.7518 112.6973 109.1389 109.8123 109.0839 109.586 106.3168 114.7419 108.5775 109.218 109.4404 108.7048 105.7812 114.1828 109.0151 108.9004 108.8496 109.7051 105.8554 114.8989 108.5312 109.2066 109.1642 108.3888 106.3111 115.3052 108.6797 108.8838 108.6513 108.6328 106.3192 113.874 108.9217 109.3796 109.7234 108.5975 106.0515 114.1347 110.3233 108.5714 109.01 108.4639 106.0045 112.2982 109.58 110.0631 108.0532 109.6617 107.0248 112.001 108.0819 110.0261 109.7264 110.3176 106.512 113.0997 111.3356 108.4651 107.922 107.7965 108.0505 128.0064 114.6881 117.3049 122.8396 110.2563 126.9038 113.9046 111.5874 108.8981 108.7454 106.7419 106.6009 127.4733 117.7536 114.7682 107.0165 108.5336 108.5436 112.0125 112.3324 108.2845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 9 9 34 34 35 35 10 10 36 36 37 37 11 11 38 38 17 17 39 39 40 40 16 16 16 39 39 39 40 40 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 14 14 17 17 17 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 12 15 42 43 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 12 32 33 12 32 33 12 32 33 13 34 35 13 34 35 13 34 35 14 36 37 14 36 37 14 36 37 16 38 16 38 16 38 1 2 1 2 1 2 15 41 15 41 13 41 13 41 13 41 1 42 43 1 42 43 1 42 0.4749 -179.7104 173.3526 52.2877 -65.1945 177.5733 54.7876 -60.1107 56.2219 -66.5638 178.5379 -59.9536 177.2607 62.3624 -174.6665 63.3711 -51.6809 -53.2839 -175.2463 69.7017 62.7334 -59.229 -174.281 -53.5768 -176.0765 68.4278 68.7432 -53.7565 -169.2521 -176.1701 61.3302 -54.1654 63.4343 -58.7926 -174.205 -174.5125 63.2605 -52.1519 -59.1134 178.6597 63.2473 -52.7644 -175.5747 68.9302 69.3939 -53.4165 -168.9116 -175.2106 61.979 -53.5161 63.8517 -59.2806 -175.0409 -173.9061 62.9615 -52.7988 -58.6431 178.2245 62.4643 177.1903 57.0997 -60.3349 -60.439 179.4704 62.0357 55.0636 -65.027 177.5383 177.4946 56.5056 -59.4216 -58.6636 -179.6525 64.4203 56.3276 -64.6614 179.4115 -167.2958 70.9846 -47.7751 -46.323 -168.0426 73.1977 70.0026 -51.717 -170.4767 138.473 -41.2237 -101.4937 78.8096 15.5541 -164.1426 58.5211 -121.6735 -177.8603 1.9451 -61.3832 118.4221 1.9774 -178.8692 -178.3327 0.8207 -119.9581 60.867 3.643 -175.5319 121.0441 -58.1309 70.6232 -170.5425 -48.4073 -54.5045 64.3298 -173.5351 -169.1591 -50.3248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:5,7,3,9,4,11,6,13,8,16,10,15,12,17,14,2,1/CRV:8.3,10.3,15.3,16.1/rA:43OO1CCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;;s13s15;s1s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310119 0.000000 4.868195 6.532216 0.000000 5.100521 6.350621 1.531215 0.000000 5.389006 7.310700 1.530130 2.528024 0.000000 5.214015 5.991288 2.569784 1.534245 3.916667 0.000000 5.697938 7.838240 2.557962 3.908135 1.532405 5.125548 0.000000 4.206861 4.793248 3.075056 2.601520 4.509467 1.533153 5.440441 0.000000 4.742527 6.988376 3.148583 4.529794 2.599488 5.527188 1.535025 5.416141 0.000000 2.931107 3.430428 3.555699 3.099376 4.694892 2.566766 5.596419 1.529473 5.317122 0.000000 4.027723 6.325137 3.806925 4.865712 3.146442 5.917228 2.568543 5.723907 1.534022 5.211666 0.000000 2.349960 2.415763 4.609792 4.490267 5.711098 3.908259 6.312815 2.522738 5.682526 1.526876 5.515372 0.000000 3.686842 5.937366 4.949822 5.984767 4.555617 6.811274 3.892131 6.302806 2.509888 5.613223 1.503813 5.508842 0.000000 1.364134 1.223608 5.366989 5.318264 6.165393 5.050751 6.659681 3.848927 5.831409 2.505572 5.284738 1.508555 5.016909 0.000000 2.409509 4.217330 5.709441 6.162849 5.566506 6.791197 5.566084 6.148891 4.502283 4.940879 3.179916 4.724541 2.557028 3.661664 0.000000 3.014433 5.070362 5.657563 6.457348 5.438611 7.131887 5.039085 6.451811 3.717335 5.491423 2.553476 5.169819 1.342535 4.345463 1.503289 0.000000 1.436953 2.748486 5.949986 6.210151 6.184740 6.495971 6.365540 5.595289 5.302991 4.247970 4.242950 3.693764 3.606516 2.383012 1.526856 2.516018 0.000000 3.921355 5.661027 1.092861 2.157015 2.152894 2.803432 2.758715 2.721878 2.765352 2.960497 3.316845 3.756091 4.215300 4.460290 4.932463 4.822670 5.058914 0.000000 5.666817 7.265669 1.096281 2.163869 2.162500 2.811830 2.823378 3.355576 3.530524 4.198840 4.516445 5.151758 5.602417 6.085817 6.622546 6.413217 6.820493 1.762779 0.000000 4.618501 5.835436 2.161783 1.096648 2.739992 2.161030 4.157795 2.943186 4.634238 2.886311 4.613386 4.319738 5.701457 4.882835 5.509807 6.017027 5.583122 2.514416 3.068315 0.000000 6.155854 7.384323 2.158623 1.097236 2.756803 2.148790 4.207959 3.513822 5.128268 4.126396 5.539847 5.555086 6.788594 6.384194 7.057149 7.348180 7.206933 3.060391 2.505929 1.752683 0.000000 6.418451 8.252540 2.151703 2.783076 1.097261 4.212239 2.147168 5.101061 3.515166 5.452094 4.114350 6.597242 5.568818 7.128706 6.569000 6.481208 7.211497 3.052169 2.470703 3.109734 2.559763 0.000000 4.982232 6.893872 2.166628 2.716906 1.095830 4.168371 2.165563 4.705507 2.874202 4.558212 2.843558 5.597446 4.271505 5.824273 4.900605 4.991888 5.608616 2.544312 3.069492 2.470379 3.018437 1.753327 0.000000 5.659659 6.122596 3.492215 2.148425 4.673375 1.097064 6.005397 2.155857 6.445876 2.869746 6.678294 4.277980 7.574653 5.341208 7.249421 7.778398 6.873621 3.765277 3.820329 2.416508 2.480965 4.864056 4.756290 0.000000 6.100325 6.887697 2.889905 2.153363 4.270766 1.097140 5.373488 2.145023 5.903221 3.489129 6.529859 4.663025 7.455696 5.929328 7.697527 7.896504 7.426983 3.272188 2.702122 3.049641 2.406833 4.405813 4.750823 1.755568 0.000000 6.399002 8.476362 2.799837 4.228490 2.153592 5.290392 1.097199 5.638259 2.150048 6.054154 3.494588 6.741440 4.655499 7.266896 6.486271 5.848531 7.184067 3.096551 2.620258 4.721639 4.429982 2.462523 3.062241 6.244619 5.316115 0.000000 6.404396 8.595047 3.484683 4.672988 2.147118 6.013980 1.097127 6.429490 2.153885 6.493975 2.817496 7.240938 4.175206 7.455664 5.893159 5.360338 6.890154 3.771800 3.786496 4.798402 4.821685 2.423082 2.479524 6.814612 6.284761 1.755959 0.000000 4.862686 4.987573 4.098902 3.517505 5.566208 2.150208 6.488001 1.097137 6.445961 2.154565 6.774358 2.785004 7.261359 4.226341 6.987600 7.327605 6.256983 3.779710 4.231255 3.875552 4.292260 6.094628 5.784963 2.428107 2.463622 6.610610 7.493020 0.000000 4.211067 5.096391 2.829330 2.917346 4.298389 2.157860 4.961885 1.096650 4.827121 2.163301 5.348825 2.704764 5.859209 4.038248 6.096618 6.141462 5.627918 2.301458 2.894086 3.440857 3.840354 4.966604 4.675851 3.052870 2.424549 5.027656 6.018676 1.752386 0.000000 4.253405 6.392675 2.869810 4.265992 2.894319 4.995228 2.173124 4.669120 1.096229 4.665192 2.169686 4.892095 2.757903 5.202645 4.540707 3.773210 5.036904 2.213891 3.140359 4.487796 5.005196 3.874610 3.294973 5.976106 5.329516 2.478762 3.065651 5.636547 3.956981 0.000000 5.523411 7.784285 4.115770 5.557664 3.508990 6.521481 2.140508 6.367932 1.098236 6.314174 2.159543 6.544836 2.718218 6.651426 5.085535 4.038798 5.965873 3.757572 4.316655 5.717311 6.100701 4.282016 3.849549 7.476654 6.809580 2.421400 2.444898 7.359639 5.679143 1.751050 0.000000 2.529121 3.672540 2.986211 2.713026 3.870868 2.773495 4.761202 2.166197 4.479888 1.094523 4.233048 2.154061 4.750962 2.629495 4.140669 4.700650 3.734469 2.371199 3.835205 2.286474 3.767452 4.699635 3.594912 3.189219 3.760962 5.357014 5.583041 3.063951 2.562605 3.983293 5.517733 0.000000 3.478792 3.452378 4.272315 3.462186 5.325555 2.847186 6.387190 2.165190 6.211944 1.096887 5.968009 2.159159 6.403528 2.845675 5.382456 6.164460 4.613800 3.855156 4.964444 3.051466 4.350083 5.975925 5.055089 2.715736 3.835501 6.902323 7.211793 2.475623 3.069571 5.653608 7.245676 1.752768 0.000000 4.927327 7.190295 4.442981 5.442403 3.441222 6.651776 2.782220 6.627790 2.158576 6.110385 1.096195 6.514233 2.122572 6.208807 3.662944 3.113343 4.942661 4.161394 5.151254 5.126254 5.963300 4.222545 3.014738 7.356071 7.258704 3.763406 2.585488 7.701527 6.311915 3.068663 2.504335 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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 1.13231 0.85933 0.94875 0.87365 1.20275 1.02229 1.23110 0.39050 0.14951 0.41873 1.13248 0.85920 0.97483 0.83786 1.08403 1.26597 1.04980 0.22735 0.42223 0.36827 1.17424 0.81423 0.72477 0.60176 0.92321 0.87150 0.88774 0.22419 0.04636 0.13816 1.17426 0.81421 0.72369 0.61539 0.91716 0.86893 0.88756 0.17966 0.05443 0.16130 1.17426 0.81421 0.72333 0.61853 0.91867 0.86772 0.88917 0.17657 0.05203 0.15822 1.17427 0.81419 0.72330 0.62007 0.88485 0.88665 0.89897 0.12935 0.14529 0.15302 1.17427 0.81419 0.72352 0.62389 0.88163 0.89079 0.89763 0.13889 0.13239 0.14818 1.17426 0.81423 0.72467 0.61561 0.86619 0.91793 0.89128 0.05193 0.16515 0.16290 1.17427 0.81423 0.72508 0.61364 0.86738 0.91907 0.88430 0.05621 0.19614 0.15251 1.17424 0.81424 0.72580 0.60875 0.86138 0.93497 0.88646 0.05497 0.20710 0.13944 1.17422 0.81420 0.72748 0.62484 0.88178 0.92141 0.89456 0.10284 0.17920 0.13890 1.17420 0.81411 0.72619 0.65645 0.88935 0.91705 0.90191 0.09325 0.18936 0.14811 1.17445 0.81407 0.75682 0.47225 0.92097 0.81254 0.85792 -0.02628 0.20318 0.16810 1.17457 0.81386 0.80705 0.22414 0.88668 0.82142 0.76066 0.07058 0.05968 0.15163 1.17421 0.81417 0.72616 0.65139 0.91801 0.88326 0.90182 0.18427 0.09010 0.15307 1.17442 0.81411 0.75189 0.48304 0.94092 0.81383 0.84597 0.08121 0.18407 0.09148 1.17434 0.81419 0.74835 0.59092 0.85850 0.82581 0.93105 0.10005 0.04398 0.16494 0.52366 0.24923 0.51947 0.27356 0.52039 0.27817 0.51928 0.28320 0.51956 0.28187 0.52079 0.27659 0.51982 0.27640 0.51976 0.27574 0.51970 0.27796 0.51967 0.28122 0.51938 0.27906 0.52017 0.27532 0.51913 0.25992 0.51958 0.28247 0.51963 0.24259 0.51829 0.26049 0.51561 0.27844 0.52063 0.25794 0.51342 0.25293 0.51218 0.26492 0.52164 0.26976 0.51661 0.25766 0.51331 0.27794 0.52226 0.26716 0.51682 0.25137 0.51820 0.25985 -2.1605 -1.3056 0.1246 2.5275 -114.2494 -104.7685 -103.2370 -9.5489 0.6206 -1.4407 -6.8311 2.6498 4.1813 -9.5489 0.6206 -1.4407 -19.8224 4.6302 -1.8763 0.8268 -49.7102 -2.9026 17.4002 -1.3932 -8.2017 -4.7653 -3735.0078 -3175.2980 -414.6623 -195.4391 -4.9799 23.9032 23.1141 6.4958 1.0796 -1157.2549 -637.4789 -579.5132 -18.0374 -10.9492 7.6838 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 0 212.15929999999992 AuxInfo=1/0/N:5,7,3,9,4,11,6,13,8,16,10,15,12,17,14,2,1/CRV:8.3,10.3,15.3,16.1/rA:43OO1CCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;;s13s15;s1s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331402 0.000000 4.941199 6.696194 0.000000 5.118546 6.504120 1.546213 0.000000 5.389635 7.416863 1.546494 2.574446 0.000000 5.272349 6.173593 2.609214 1.551954 3.979762 0.000000 5.726985 7.927996 2.600210 3.971593 1.550697 5.205280 0.000000 4.267758 4.945180 3.121337 2.616296 4.554760 1.551905 5.501840 0.000000 4.772482 7.034460 3.207990 4.589065 2.619881 5.601263 1.550417 5.466110 0.000000 2.939193 3.584634 3.579442 3.095427 4.693032 2.595053 5.608902 1.544550 5.316495 0.000000 4.081139 6.412154 3.941822 4.999597 3.214544 6.071487 2.604305 5.852742 1.552494 5.289349 0.000000 2.396831 2.483185 4.697650 4.535107 5.759954 3.972349 6.376667 2.572455 5.727256 1.552960 5.617825 0.000000 3.733316 5.950918 5.069400 6.091425 4.617946 6.933794 3.942473 6.395689 2.544584 5.657543 1.516716 5.569366 0.000000 1.400628 1.253062 5.475112 5.390795 6.223759 5.143906 6.725170 3.921030 5.874411 2.563717 5.378541 1.519616 5.065860 0.000000 2.433063 4.259836 5.839465 6.271633 5.620154 6.930626 5.614845 6.270301 4.539969 5.023512 3.217322 4.807604 2.581001 3.738548 0.000000 3.055021 5.058818 5.785726 6.564201 5.503771 7.257433 5.098453 6.549316 3.761799 5.543393 2.586902 5.225465 1.360388 4.385842 1.516686 0.000000 1.490184 2.764936 6.088446 6.303105 6.242857 6.626588 6.439083 5.721968 5.373595 4.332978 4.316106 3.787392 3.667909 2.461993 1.536041 2.558869 0.000000 4.036091 5.827645 1.106785 2.176671 2.176205 2.826260 2.792110 2.739452 2.815867 2.984747 3.478722 3.840733 4.352648 4.581703 5.107823 4.977578 5.244785 0.000000 5.798242 7.472113 1.110233 2.187939 2.185266 2.866853 2.874352 3.442351 3.615820 4.265912 4.664748 5.294030 5.748937 6.240139 6.784093 6.573693 7.008113 1.774272 0.000000 4.565101 5.949698 2.171280 1.109376 2.764613 2.187540 4.195603 2.938793 4.657336 2.845941 4.710666 4.314863 5.766085 4.908072 5.572152 6.077811 5.611869 2.538395 3.093705 0.000000 6.166718 7.540420 2.179687 1.109467 2.816770 2.178036 4.289815 3.549247 5.206155 4.131700 5.673335 5.609589 6.901477 6.457782 7.152845 7.455587 7.284843 3.090846 2.531198 1.769495 0.000000 6.416445 8.373291 2.177305 2.840218 1.109478 4.296211 2.178834 5.173853 3.551258 5.467264 4.168078 6.665510 5.628148 7.196527 6.604774 6.539538 7.255967 3.087594 2.504160 3.140215 2.630085 0.000000 4.896938 6.936924 2.175819 2.746336 1.109487 4.206668 2.189940 4.707914 2.871878 4.502958 2.883789 5.578699 4.296101 5.816118 4.897188 5.008420 5.587025 2.564521 3.093606 2.471753 3.065802 1.770458 0.000000 5.710754 6.325567 3.540765 2.175734 4.746916 1.109426 6.096041 2.183950 6.530735 2.917026 6.844178 4.342010 7.707841 5.439889 7.396677 7.912479 6.998963 3.811667 3.876965 2.463694 2.501867 4.950175 4.808536 0.000000 6.179610 7.074509 2.926063 2.184449 4.345032 1.109297 5.461033 2.173731 5.983968 3.528690 6.687276 4.741496 7.582874 6.031539 7.844445 8.028421 7.574197 3.274010 2.747270 3.093764 2.465322 4.514131 4.807208 1.775569 0.000000 6.455668 8.579016 2.829893 4.288920 2.176794 5.366407 1.109720 5.701492 2.176178 6.074168 3.539411 6.819132 4.715125 7.345519 6.553082 5.920980 7.284387 3.100328 2.655376 4.761985 4.517311 2.518454 3.096943 6.332011 5.397979 0.000000 6.425158 8.685338 3.537125 4.751838 2.179721 6.108675 1.110076 6.504377 2.176197 6.517365 2.830851 7.310575 4.218938 7.524542 5.927555 5.412335 6.947588 3.826978 3.837982 4.855422 4.914605 2.449101 2.534459 6.920543 6.388310 1.776522 0.000000 4.924768 5.130044 4.159555 3.550596 5.629759 2.180588 6.564714 1.109148 6.504613 2.184523 6.907593 2.822222 7.352477 4.284712 7.106931 7.419774 6.379791 3.803233 4.333604 3.890950 4.348994 6.191986 5.803721 2.463243 2.507120 6.691172 7.583667 0.000000 4.292370 5.222350 2.875568 2.939416 4.340119 2.186723 5.016509 1.109397 4.868552 2.170102 5.465438 2.761854 5.941478 4.106872 6.212648 6.231553 5.766244 2.292364 2.992183 3.438734 3.892950 5.045600 4.674567 3.092509 2.458869 5.083777 6.086752 1.772408 0.000000 4.241249 6.376725 2.890589 4.266377 2.881863 5.013186 2.196039 4.661860 1.107346 4.596355 2.180922 4.878859 2.774819 5.183247 4.540785 3.788091 5.071908 2.197726 3.224897 4.437051 5.036463 3.899599 3.230733 5.999443 5.366238 2.536704 3.100160 5.640798 3.951986 0.000000 5.555596 7.799019 4.165234 5.616382 3.549287 6.580801 2.175057 6.393656 1.109618 6.298561 2.175467 6.565668 2.748714 6.674936 5.129558 4.082219 6.039921 3.780524 4.380856 5.749940 6.187594 4.345384 3.886373 7.551836 6.869418 2.444653 2.508106 7.389134 5.686862 1.770600 0.000000 2.502369 3.825704 2.977490 2.720601 3.834131 2.820804 4.721315 2.178757 4.417644 1.103889 4.266730 2.166281 4.750587 2.689871 4.211542 4.720822 3.807314 2.361749 3.857108 2.276159 3.784033 4.682659 3.518878 3.280152 3.801765 5.318476 5.561743 3.095503 2.531612 3.836424 5.445608 0.000000 3.439635 3.639333 4.261523 3.415448 5.281228 2.855244 6.364651 2.188273 6.183261 1.108322 6.007559 2.190502 6.418365 2.899331 5.423363 6.185343 4.648928 3.862725 5.001197 2.958263 4.301616 5.939135 4.950829 2.740638 3.869580 6.895007 7.193765 2.537774 3.093309 5.564154 7.211419 1.778588 0.000000 5.015297 7.329291 4.587080 5.609263 3.527753 6.836161 2.806747 6.785740 2.172338 6.229355 1.112194 6.652996 2.162440 6.348866 3.747680 3.184951 5.051347 4.333884 5.288277 5.276240 6.125395 4.279378 3.117052 7.560449 7.438157 3.782305 2.577120 7.865568 6.447287 3.086752 2.516274 5.164966 6.862084 0.000000 3.470976 5.763273 3.499642 4.277926 2.887503 5.361467 2.857143 5.196515 2.192195 4.497371 1.104851 4.984479 2.164449 4.730739 2.835477 2.753052 3.796514 3.074718 4.412141 3.814613 4.984631 3.859287 2.268289 6.023911 6.100623 3.879306 3.186476 6.260792 4.998331 2.546836 3.095002 3.420519 5.096301 1.776561 0.000000 3.328442 2.612141 5.545023 5.215713 6.716053 4.371080 7.392824 2.931601 6.786999 2.207907 6.719993 1.103042 6.633821 2.134841 5.758274 6.225839 4.586647 4.757048 6.047640 5.050135 6.234580 7.564126 6.567289 4.572771 5.051149 7.773422 8.351200 2.747015 3.250795 5.898848 7.606463 3.088758 2.496407 7.755766 6.079899 0.000000 2.646184 3.152633 4.517730 4.686937 5.607758 4.172311 5.999388 2.707007 5.235203 2.174719 5.330908 1.108026 5.195540 2.136866 4.919511 5.005829 4.055459 3.537595 4.963325 4.661396 5.781365 6.564377 5.592463 4.774456 4.765211 6.323075 6.988774 3.014760 2.431983 4.272769 5.956912 2.571552 3.088907 6.421600 4.893278 1.789367 0.000000 4.562719 6.686533 5.617911 6.799665 5.174199 7.599850 4.216444 7.019486 2.730177 6.425903 2.216485 6.230918 1.102501 5.812529 3.541732 2.107649 4.525823 4.889245 6.131919 6.607854 7.592892 6.152582 5.039533 8.455978 8.139313 4.797521 4.462224 7.943221 6.420887 2.950831 2.486056 5.586107 7.273928 2.688346 3.106017 7.262163 5.693335 0.000000 2.609294 4.581387 5.147507 5.482046 4.815282 6.290569 4.997543 5.848314 4.173575 4.646605 2.819822 4.779474 2.751915 3.911812 1.104198 2.179889 2.160740 4.570793 6.160874 4.709142 6.282708 5.731476 3.979836 6.711180 7.229747 6.005562 5.263530 6.761198 5.885816 4.287541 4.921587 3.708565 4.971124 3.268212 2.142011 5.775593 4.988384 3.838156 0.000000 3.375237 4.848400 6.842504 7.223356 6.496969 7.927780 6.460988 7.307180 5.416983 6.000815 3.979109 5.762783 3.279000 4.557342 1.110652 2.150596 2.139120 6.168539 7.810990 6.449444 8.051327 7.424222 5.693221 8.326236 8.872101 7.441004 6.634276 8.123776 7.300506 5.538884 5.921027 5.206971 6.287524 4.268809 3.666738 6.649850 5.942188 4.141575 1.775827 0.000000 3.562597 5.236435 6.712066 7.521062 6.510467 8.100361 6.001403 7.251054 4.566237 6.237867 3.548196 5.673470 2.111920 4.736572 2.216782 1.101691 2.892813 5.830736 7.433076 7.071398 8.451489 7.561625 6.077479 8.769564 8.844188 6.737414 6.324649 8.039252 6.873043 4.503601 4.701099 5.531419 6.900691 4.100376 3.832641 6.587272 5.374923 2.379204 3.128687 2.541838 0.000000 2.118950 2.633726 6.604682 6.580739 6.766050 6.860672 7.148195 6.029217 6.226939 4.530241 5.107735 4.089312 4.620702 2.677688 2.203259 3.515048 1.105464 5.857106 7.584593 5.765880 7.511564 7.707142 6.002863 7.063176 7.879508 8.041068 7.616093 6.617372 6.263285 5.966616 6.968914 4.093017 4.579806 5.747932 4.434989 4.744943 4.609923 5.540121 2.555256 2.438043 3.862643 0.000000 2.119495 2.801061 6.873492 7.181519 7.090050 7.391097 7.137748 6.331679 5.923039 5.001653 4.940877 4.145618 3.999714 2.770577 2.207667 2.774054 1.106022 5.940961 7.713384 6.572331 8.203696 8.141825 6.519838 7.806542 8.284023 7.913255 7.671668 6.893196 6.273269 5.545691 6.448438 4.614220 5.384760 5.699217 4.610671 4.820992 4.266963 4.655602 3.099567 2.584529 2.668441 1.792351 0.000000 0.4098843 0.3539303 0.2052488 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= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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= 59088 LenC2= 10965 LenP2D= 34721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.53D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.167779775054 -736.236357908120 -0.068578133066 -736.512882048299 -0.276524140179 -735.452550693290 1.060331355009 -736.507831966319 -1.055281273029 -736.628521467823 -0.120689501504 -736.629210943044 -0.000689475222 -736.629456677459 -0.000245734415 -736.629477111985 -0.000020434526 -736.629622586066 -0.000145474081 -736.629622636250 -0.000000050184 -736.629622872183 -0.000000235932 -736.629623006289 -0.000000134106 -736.629623034730 -0.000000028442 -736.629623037218 -0.000000002488 -736.629623037297 -0.000000000079 -736.629623037296 0.000000000001 -736.629623037 17 7.337689894805e+02 -4.261967890438e+03 1.517905578359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.50015987e-01 -5.13669469e-01 4.90175319e-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 8 8 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 -0.016154830 -0.007067764 -0.003109337 0.043349135 0.004243224 0.016109829 0.000109189 -0.000180438 0.009092731 0.001726903 0.002238545 -0.004323916 -0.002155249 -0.001076737 -0.005467109 -0.002200784 0.003818359 0.000911058 -0.001057620 -0.001674768 0.000320461 -0.002014430 0.000578503 0.003448854 -0.004800187 -0.001017745 0.001162124 -0.006596972 -0.000131528 -0.002002566 0.003002052 0.000195034 -0.006914501 0.005792224 0.000939982 -0.001658198 -0.007600372 -0.000035200 0.000088423 -0.029913031 0.019902557 -0.022098887 -0.003158954 -0.001056234 -0.007941411 0.007816790 -0.001318210 0.003264705 0.010987857 -0.017276982 0.016796067 0.007216270 -0.000868322 -0.004594842 -0.004868288 0.001588177 -0.006739949 0.004723738 -0.003515365 0.005629688 -0.006534661 0.000744240 0.003913436 -0.006704100 0.001388515 0.004020170 0.005349432 -0.000358703 0.006272295 0.000823107 0.006220233 0.005443206 -0.005929154 0.003431963 -0.004350478 -0.005717420 0.001500273 -0.005531863 -0.003073666 -0.007159856 0.003603258 0.001814429 0.006891602 -0.003364817 -0.000000835 -0.005232708 -0.005864117 0.003813418 0.004956611 -0.003455301 0.000107409 -0.006019073 -0.004448630 -0.002181691 -0.006318976 0.000823487 0.002038487 0.004831720 0.005319669 -0.005708515 -0.005119057 0.006817468 0.002324380 0.004490809 0.005532667 0.003676777 0.003763186 -0.000282491 -0.006399596 -0.003567133 -0.004200936 -0.003588639 -0.004474667 -0.007059034 -0.004308226 0.002942476 0.003871234 0.006732864 -0.001926297 0.005487409 0.007486085 -0.002314928 -0.004168474 0.005893855 0.004847009 0.002796604 0.005882815 -0.001802330 -0.003147986 0.043349135 0.007461056 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -736.640510644577 -736.640538491982 -0.000027847405 -736.640538363858 0.000000128124 -736.640538586260 -0.000000222402 -736.640538655551 -0.000000069291 -736.640538660774 -0.000000005222 -736.640538661168 -0.000000000394 -736.640538661186 -0.000000000018 -736.640538661 8 7.327150046993e+02 -4.226545674147e+03 1.500902368459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 V V V -18.797457 -18.753492 -10.020960 -9.953639 -9.907309 -9.906202 -9.897301 -9.896185 -9.894977 -9.891931 -9.890664 -9.889349 -9.888397 -9.888176 -9.886220 -9.885908 -9.883833 -0.998863 -0.921934 -0.739396 -0.737464 -0.716460 -0.709328 -0.674684 -0.662443 -0.620218 -0.605825 -0.565759 -0.561450 -0.538553 -0.505152 -0.497994 -0.492243 -0.477139 -0.435029 -0.430477 -0.428180 -0.419333 -0.410891 -0.397508 -0.389707 -0.387332 -0.381819 -0.372853 -0.363382 -0.351908 -0.349412 -0.340081 -0.337686 -0.331568 -0.323010 -0.319908 -0.308993 -0.301102 -0.298062 -0.292623 -0.289127 -0.282334 -0.275807 -0.273871 -0.268294 -0.263880 -0.259270 -0.249685 -0.217437 -0.209568 -0.040657 -0.014173 0.052702 0.069815 0.078117 0.084835 0.092863 0.104723 0.108267 0.113850 0.118653 0.123409 0.131591 0.131914 0.134943 0.141257 0.145164 0.148983 0.152228 0.156408 0.158164 0.165084 0.169048 0.175762 0.177202 0.181459 0.185669 0.188097 0.190983 0.196723 0.198485 0.203193 0.210576 0.214397 0.215524 0.223394 0.226954 0.231149 0.236772 0.243145 0.254043 0.259555 0.270131 0.271498 0.276819 0.282829 0.291004 0.297460 0.306194 0.317883 0.322147 0.323901 0.329899 0.333246 0.341557 0.348390 0.352107 0.361285 0.369134 0.371073 0.375037 0.382124 0.393111 0.402794 0.418815 0.429188 0.438027 0.442043 0.448018 0.456136 0.459961 0.470550 0.474972 0.483196 0.488916 0.497096 0.508538 0.509940 0.523679 0.536768 0.546190 0.558693 0.571251 0.589397 0.601248 0.623452 0.631071 0.666861 0.688656 0.695656 0.715145 0.750305 0.796112 0.810185 0.830281 0.853519 0.867011 0.871543 0.884004 0.902071 0.911202 0.924222 0.937011 0.952199 0.980744 0.991783 0.999630 1.009863 1.029711 1.042329 1.043656 1.054410 1.072237 1.077412 1.088938 1.099171 1.106183 1.124720 1.138197 1.144102 1.150056 1.156270 1.166477 1.195966 1.205069 1.214724 1.248903 1.265721 1.291530 1.319261 1.355928 1.368125 1.404044 1.417776 1.465877 1.484656 1.505116 1.653869 1.745811 22.407161 22.416545 22.503455 22.521481 22.549177 22.577977 22.622736 22.638663 22.650924 22.664419 22.667575 22.680552 22.684134 22.695492 22.730303 41.512206 41.547586 29.115659 29.117180 15.956958 15.959280 15.955704 15.956691 15.956541 15.957177 15.958052 15.957499 15.958399 15.958560 15.958696 15.958275 15.958318 15.958279 15.958001 2.484838 2.813585 1.416819 1.329368 1.394140 1.423234 1.454350 1.505110 1.503172 1.522446 1.525671 1.421431 1.268871 1.625679 1.332866 1.232625 1.211410 1.367103 1.146377 0.959317 1.111329 0.966663 1.505621 1.288117 1.122803 1.300750 1.270835 1.195768 1.177772 1.274429 1.318637 1.281356 1.267931 1.219266 1.223262 1.240957 1.506932 1.230721 1.601857 1.289459 1.290557 1.290274 1.279426 1.173141 1.246437 1.318989 2.221024 2.414224 1.191283 2.266947 1.398382 1.863756 1.183779 1.037396 1.052107 1.167762 1.081996 1.197244 1.066973 1.116145 1.096201 1.113395 1.109573 1.238426 1.124620 1.146335 1.150561 1.134286 1.257093 1.208485 1.198751 1.131281 1.413185 1.236474 1.452341 1.658265 1.351735 1.321079 1.351343 1.297348 1.347994 1.405714 1.395157 1.382934 1.246391 1.447638 1.559411 1.340987 1.498205 1.561112 1.412080 1.181712 1.225649 1.410013 1.539518 1.433888 1.387814 1.549663 1.457690 1.402434 1.579376 1.337457 1.681676 1.500386 1.499009 1.847805 1.686091 1.549667 1.567299 1.867932 1.874835 1.781738 1.880536 2.086829 2.179528 2.098493 2.265591 2.239346 1.946432 2.225921 2.404801 2.165902 2.086031 2.546715 2.473284 2.212098 1.897340 2.122279 2.214510 2.091751 1.898964 2.043544 1.790246 1.609538 1.587367 2.357646 1.873040 2.045446 2.300213 2.315882 2.186187 2.187900 2.596536 2.549336 2.884783 2.938549 2.928061 3.038514 2.932724 2.833708 2.774064 2.933475 3.074512 2.999101 3.043482 2.998098 2.977127 3.038194 2.890182 3.013500 2.669008 2.639457 2.643430 2.671957 2.804117 2.633986 2.677861 2.629336 2.703860 2.708209 2.741206 2.660604 2.769305 2.647058 2.667181 2.713816 2.707611 2.718630 2.773089 2.770359 2.938832 2.783907 2.855262 2.816436 2.859014 2.837315 5.075262 5.324446 57.406275 57.406103 57.417707 57.400857 57.416618 57.411797 57.408514 57.387239 57.400144 57.377876 57.392332 57.385511 57.373564 57.368387 57.395132 105.850585 105.841900 7.327150046993D+02 PT4592.600S 2017-06-13T08:41:36.000+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 O O 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 -0.228931 -0.222010 -0.406165 -0.396586 -0.392713 -0.429948 -0.425408 -0.384159 -0.402855 -0.407342 -0.459435 -0.509977 -0.154015 0.229739 -0.496455 -0.180949 -0.252127 0.227110 0.206970 0.201444 0.197524 0.198578 0.202624 0.203779 0.204498 0.202349 0.199112 0.201556 0.204512 0.220951 0.197957 0.237779 0.221221 0.205950 0.221434 0.233653 0.222906 0.208604 0.225730 0.208750 0.210581 0.231818 0.221946 0.00000 -9.90620 -9.89730 -9.89618 -9.89498 -9.89193 -9.89066 -9.88935 -9.88840 -9.88818 -9.88622 -9.88591 -9.88383 -0.99886 -0.92193 -0.73940 -0.73746 -0.71646 -0.70933 -0.67468 -0.66244 -0.62022 -0.60583 -0.56576 -0.56145 -0.53855 -0.50515 -0.49799 -0.49224 -0.47714 -0.43503 -0.43048 -0.42818 -0.41933 -0.41089 -0.39751 -0.38971 -0.38733 -0.38182 -0.37285 -0.36338 -0.35191 -0.34941 -0.34008 -0.33769 -0.33157 -0.32301 -0.31991 -0.30899 -0.30110 -0.29806 -0.29262 -0.28913 -0.28233 -0.27581 -0.27387 -0.26829 -0.26388 -0.25927 -0.24969 -0.21744 -0.20957 -0.04066 -0.01417 0.05270 0.06982 0.07812 0.08483 0.09286 0.10472 0.10827 0.11385 0.11865 0.12341 0.13159 0.13191 0.13494 0.14126 0.14516 0.14898 0.15223 0.15641 0.15816 0.16508 0.16905 0.17576 0.17720 0.18146 0.18567 0.18810 0.19098 0.19672 0.19848 0.20319 0.21058 0.21440 0.21552 0.22339 0.22695 0.23115 0.23677 0.24314 0.25404 0.25955 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6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85927 0.95155 0.89685 1.18261 1.01377 1.21745 0.39894 0.18893 0.42530 1.13254 0.85916 0.97680 0.85319 1.05916 1.26760 1.04885 0.22534 0.43686 0.38308 1.17429 0.81425 0.72345 0.61482 0.91530 0.86197 0.88066 0.22142 0.04848 0.14260 1.17431 0.81424 0.72229 0.63226 0.91142 0.85986 0.88006 0.16771 0.05537 0.16261 1.17431 0.81423 0.72230 0.63253 0.91340 0.85719 0.88073 0.17189 0.05480 0.15625 1.17432 0.81422 0.72190 0.63875 0.87641 0.87843 0.89133 0.13120 0.14285 0.14581 1.17432 0.81422 0.72212 0.64210 0.87403 0.88244 0.89055 0.13814 0.12639 0.14158 1.17431 0.81426 0.72316 0.62859 0.85826 0.91014 0.88399 0.05993 0.16308 0.16029 1.17432 0.81425 0.72403 0.62759 0.85931 0.91221 0.87667 0.05935 0.19087 0.15072 1.17429 0.81426 0.72441 0.62344 0.84747 0.93120 0.87939 0.05566 0.19799 0.14484 1.17427 0.81422 0.72543 0.64100 0.87284 0.91239 0.88781 0.10221 0.18041 0.14327 1.17424 0.81414 0.72422 0.67464 0.87860 0.90939 0.89718 0.08499 0.18626 0.14911 1.17448 0.81411 0.75641 0.48890 0.91146 0.80047 0.85872 -0.02919 0.20892 0.15815 1.17469 0.81387 0.80826 0.26007 0.87722 0.80305 0.74067 0.05651 0.06206 0.15455 1.17425 0.81419 0.72456 0.66542 0.91218 0.87478 0.89672 0.17743 0.09192 0.15406 1.17446 0.81415 0.75199 0.49677 0.93177 0.80308 0.84443 0.07283 0.19351 0.08475 1.17445 0.81417 0.74974 0.61205 0.84535 0.80391 0.92358 0.10149 0.05180 0.16556 0.51797 0.26587 0.51388 0.28694 0.51513 0.29016 0.51417 0.29386 0.51438 0.29126 0.51499 0.29338 0.51433 0.28567 0.51433 0.28539 0.51415 0.28889 0.51388 0.29337 0.51427 0.28907 0.51485 0.28898 0.51445 0.27371 0.51473 0.29146 0.51466 0.24738 0.51362 0.27375 0.50936 0.29187 0.51595 0.26685 0.50972 0.25534 0.50635 0.27515 0.51574 0.28476 0.51224 0.26526 0.50779 0.28945 0.51625 0.27947 0.51261 0.25628 0.51292 0.26434 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 O O 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 -0.267066 -0.242596 -0.397257 -0.380131 -0.377621 -0.415219 -0.405882 -0.375997 -0.389314 -0.392951 -0.453842 -0.492763 -0.142448 0.249049 -0.485486 -0.167738 -0.242088 0.216159 0.199179 0.194714 0.191973 0.194355 0.191628 0.200001 0.200274 0.196955 0.192747 0.196655 0.196168 0.211840 0.193811 0.237956 0.212624 0.198768 0.217204 0.234940 0.218497 0.199500 0.222501 0.202767 0.204280 0.231111 0.222744 0.00000 -9.17361909e-01 -4.47896271e-01 7.96193858e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3317 -1.1384 0.2024 2.6027 -115.2331 -104.4537 -103.2396 -9.3369 1.4863 -1.1240 -7.5910 3.1885 4.4025 -9.3369 1.4863 -1.1240 -26.9053 10.6693 -1.2607 0.7051 -50.7932 2.3132 17.7546 -1.5283 -7.7414 -3.7754 -3870.1609 -3273.4407 -428.7792 -186.1944 13.7020 51.6554 34.1738 8.0144 11.8475 -1182.8623 -654.1749 -595.1977 -8.9573 -8.3987 13.1990 0 -736.6405387 8.085E-9 2.177E-5 -5.6436935,2.3705431,3.2731504,-6.9417293,1.1049959,-0.8356845 C01 [X(C15H26O2)] -0.9173619 -0.4478963 0.0796194 @ -0.000010618 0.000028284 -0.000020875 -0.000056758 -0.000014436 -0.000020049 0.000016516 0.000014258 -0.000038082 0.000015603 0.000007596 0.000020494 -0.000004565 -0.000043607 0.000016008 0.000002011 -0.000003628 0.000002481 -0.000007773 0.000019328 0.000020796 0.000000576 -0.000005332 0.000009240 0.000026690 -0.000019668 0.000013938 0.000044627 -0.000011103 -0.000058960 -0.000038057 0.000014325 -0.000000770 -0.000126278 0.000025532 0.000029559 0.000009762 -0.000003735 -0.000014024 0.000122313 -0.000031726 0.000023493 0.000004783 0.000012954 0.000017580 -0.000022188 -0.000015076 0.000000041 0.000008967 -0.000011343 0.000009852 -0.000002383 0.000000943 -0.000000056 -0.000012854 -0.000003640 0.000012532 0.000008736 -0.000005542 0.000008307 -0.000006539 0.000005286 0.000002598 -0.000007688 0.000008177 0.000011101 0.000009596 0.000011043 0.000007089 0.000004156 0.000010280 0.000006145 -0.000003612 0.000009291 -0.000008140 -0.000008617 0.000005530 -0.000003196 -0.000005685 -0.000008728 0.000007761 0.000005888 0.000013866 -0.000007179 -0.000004325 -0.000004211 -0.000008184 -0.000002410 0.000012907 -0.000002522 -0.000012183 -0.000005682 -0.000003367 -0.000008561 -0.000008456 0.000008197 0.000006829 0.000005415 0.000020319 0.000004891 -0.000008274 0.000009948 0.000005394 0.000010309 0.000002684 0.000011977 0.000013344 -0.000005859 0.000016438 -0.000008377 -0.000016965 -0.000002180 0.000001998 -0.000013669 -0.000009746 0.000000657 -0.000000217 0.000009483 -0.000004999 -0.000008455 0.000012226 -0.000007290 -0.000009676 0.000005289 0.000005972 -0.000003069 0.000000271 -0.000012440 -0.000016851 212.15929999999992 AuxInfo=1/0/N:5,7,3,9,4,11,6,13,8,16,10,15,12,17,14,2,1/CRV:8.3,10.3,15.3,16.1/rA:43OO1CCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;;s13s15;s1s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000078653 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:5,7,3,9,4,11,6,13,8,16,10,15,12,17,14,2,1/CRV:8.3,10.3,15.3,16.1/rA:43OO1CCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;;s13s15;s1s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24068.inp" -scrdir="/scratch/" chk=000078653-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 000078653 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 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| 0.000267 0.000082 0.064828 0.026408 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.365420e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1256.2877895662 222 512 222 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 212.15929999999992 AuxInfo=1/0/N:5,7,3,9,4,11,6,13,8,16,10,15,12,17,14,2,1/CRV:8.3,10.3,15.3,16.1/rA:43OO1CCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;;s13s15;s1s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331402 0.000000 4.941199 6.696193 0.000000 5.118545 6.504120 1.546212 0.000000 5.389636 7.416863 1.546494 2.574445 0.000000 5.272349 6.173593 2.609214 1.551955 3.979762 0.000000 5.726986 7.927996 2.600211 3.971593 1.550697 5.205280 0.000000 4.267758 4.945180 3.121337 2.616296 4.554760 1.551905 5.501840 0.000000 4.772482 7.034459 3.207991 4.589064 2.619881 5.601264 1.550417 5.466110 0.000000 2.939192 3.584633 3.579442 3.095427 4.693032 2.595053 5.608902 1.544550 5.316495 0.000000 4.081140 6.412154 3.941822 4.999596 3.214544 6.071487 2.604305 5.852742 1.552494 5.289349 0.000000 2.396830 2.483184 4.697650 4.535107 5.759955 3.972349 6.376668 2.572456 5.727256 1.552960 5.617826 0.000000 3.733316 5.950917 5.069401 6.091424 4.617947 6.933794 3.942473 6.395690 2.544584 5.657544 1.516717 5.569366 0.000000 1.400627 1.253062 5.475111 5.390794 6.223759 5.143906 6.725170 3.921030 5.874410 2.563717 5.378542 1.519616 5.065859 0.000000 2.433064 4.259836 5.839465 6.271632 5.620154 6.930626 5.614844 6.270301 4.539968 5.023512 3.217322 4.807604 2.581000 3.738547 0.000000 3.055022 5.058817 5.785726 6.564200 5.503771 7.257433 5.098452 6.549316 3.761799 5.543393 2.586902 5.225465 1.360388 4.385842 1.516686 0.000000 1.490183 2.764935 6.088446 6.303104 6.242857 6.626587 6.439083 5.721967 5.373595 4.332978 4.316107 3.787392 3.667909 2.461991 1.536042 2.558869 0.000000 4.036090 5.827644 1.106786 2.176670 2.176205 2.826261 2.792110 2.739452 2.815867 2.984747 3.478722 3.840734 4.352648 4.581703 5.107822 4.977578 5.244784 0.000000 5.798242 7.472112 1.110232 2.187938 2.185265 2.866854 2.874352 3.442351 3.615820 4.265911 4.664748 5.294030 5.748937 6.240139 6.784092 6.573692 7.008112 1.774272 0.000000 4.565101 5.949698 2.171280 1.109377 2.764612 2.187541 4.195602 2.938793 4.657336 2.845942 4.710666 4.314864 5.766085 4.908072 5.572151 6.077811 5.611868 2.538395 3.093705 0.000000 6.166718 7.540420 2.179687 1.109468 2.816769 2.178037 4.289814 3.549247 5.206155 4.131700 5.673335 5.609590 6.901478 6.457781 7.152845 7.455586 7.284842 3.090846 2.531199 1.769495 0.000000 6.416445 8.373291 2.177305 2.840218 1.109478 4.296212 2.178834 5.173853 3.551258 5.467264 4.168078 6.665510 5.628148 7.196526 6.604773 6.539537 7.255966 3.087595 2.504160 3.140215 2.630085 0.000000 4.896938 6.936923 2.175819 2.746336 1.109486 4.206668 2.189940 4.707914 2.871878 4.502957 2.883789 5.578700 4.296101 5.816118 4.897188 5.008420 5.587025 2.564520 3.093606 2.471752 3.065801 1.770458 0.000000 5.710753 6.325567 3.540764 2.175735 4.746916 1.109425 6.096041 2.183950 6.530735 2.917026 6.844178 4.342010 7.707842 5.439889 7.396677 7.912479 6.998963 3.811667 3.876965 2.463694 2.501867 4.950175 4.808536 0.000000 6.179609 7.074509 2.926063 2.184449 4.345032 1.109297 5.461034 2.173731 5.983968 3.528690 6.687276 4.741496 7.582875 6.031539 7.844444 8.028421 7.574196 3.274010 2.747270 3.093764 2.465323 4.514131 4.807208 1.775569 0.000000 6.455669 8.579016 2.829893 4.288920 2.176794 5.366408 1.109720 5.701492 2.176178 6.074167 3.539410 6.819132 4.715125 7.345519 6.553081 5.920979 7.284386 3.100328 2.655376 4.761984 4.517311 2.518454 3.096942 6.332011 5.397980 0.000000 6.425158 8.685337 3.537125 4.751837 2.179721 6.108676 1.110076 6.504377 2.176198 6.517365 2.830851 7.310576 4.218939 7.524542 5.927555 5.412335 6.947588 3.826977 3.837981 4.855421 4.914605 2.449100 2.534459 6.920542 6.388310 1.776522 0.000000 4.924768 5.130045 4.159555 3.550596 5.629759 2.180588 6.564714 1.109148 6.504614 2.184523 6.907594 2.822222 7.352478 4.284713 7.106931 7.419774 6.379791 3.803234 4.333604 3.890951 4.348994 6.191987 5.803721 2.463244 2.507120 6.691172 7.583667 0.000000 4.292370 5.222349 2.875568 2.939416 4.340120 2.186724 5.016510 1.109397 4.868553 2.170101 5.465438 2.761854 5.941479 4.106872 6.212648 6.231553 5.766243 2.292364 2.992183 3.438734 3.892950 5.045600 4.674567 3.092509 2.458869 5.083777 6.086752 1.772408 0.000000 4.241250 6.376725 2.890589 4.266376 2.881863 5.013186 2.196039 4.661860 1.107346 4.596355 2.180923 4.878860 2.774820 5.183247 4.540785 3.788091 5.071908 2.197726 3.224896 4.437051 5.036463 3.899599 3.230733 5.999442 5.366238 2.536704 3.100160 5.640798 3.951986 0.000000 5.555596 7.799019 4.165234 5.616381 3.549287 6.580801 2.175056 6.393657 1.109618 6.298561 2.175468 6.565668 2.748715 6.674936 5.129558 4.082219 6.039922 3.780524 4.380855 5.749940 6.187593 4.345384 3.886373 7.551836 6.869418 2.444652 2.508106 7.389134 5.686862 1.770599 0.000000 2.502369 3.825703 2.977490 2.720601 3.834132 2.820804 4.721315 2.178757 4.417644 1.103889 4.266731 2.166281 4.750587 2.689871 4.211542 4.720822 3.807314 2.361749 3.857108 2.276159 3.784033 4.682660 3.518879 3.280152 3.801765 5.318476 5.561744 3.095503 2.531612 3.836425 5.445609 0.000000 3.439635 3.639333 4.261522 3.415447 5.281228 2.855243 6.364651 2.188273 6.183261 1.108323 6.007559 2.190503 6.418365 2.899331 5.423363 6.185343 4.648928 3.862725 5.001197 2.958263 4.301616 5.939135 4.950829 2.740638 3.869579 6.895006 7.193765 2.537774 3.093309 5.564154 7.211419 1.778588 0.000000 5.015298 7.329291 4.587081 5.609263 3.527753 6.836162 2.806747 6.785740 2.172338 6.229355 1.112194 6.652997 2.162440 6.348866 3.747680 3.184951 5.051347 4.333884 5.288277 5.276240 6.125395 4.279377 3.117052 7.560449 7.438158 3.782305 2.577121 7.865568 6.447287 3.086753 2.516274 5.164966 6.862084 0.000000 3.470976 5.763272 3.499643 4.277926 2.887503 5.361468 2.857143 5.196515 2.192195 4.497371 1.104851 4.984479 2.164450 4.730738 2.835476 2.753051 3.796514 3.074718 4.412140 3.814613 4.984631 3.859287 2.268289 6.023911 6.100623 3.879306 3.186476 6.260793 4.998332 2.546836 3.095003 3.420520 5.096301 1.776561 0.000000 3.328441 2.612141 5.545022 5.215712 6.716053 4.371079 7.392824 2.931601 6.786999 2.207907 6.719993 1.103041 6.633821 2.134841 5.758274 6.225839 4.586646 4.757048 6.047640 5.050135 6.234580 7.564126 6.567288 4.572771 5.051148 7.773421 8.351200 2.747014 3.250794 5.898848 7.606462 3.088757 2.496407 7.755766 6.079898 0.000000 2.646184 3.152633 4.517729 4.686936 5.607758 4.172311 5.999388 2.707007 5.235203 2.174718 5.330909 1.108025 5.195541 2.136867 4.919511 5.005829 4.055458 3.537595 4.963325 4.661396 5.781365 6.564377 5.592462 4.774456 4.765211 6.323075 6.988774 3.014760 2.431983 4.272769 5.956912 2.571552 3.088907 6.421600 4.893278 1.789366 0.000000 4.562719 6.686532 5.617911 6.799664 5.174200 7.599850 4.216445 7.019486 2.730177 6.425903 2.216485 6.230918 1.102501 5.812529 3.541731 2.107649 4.525822 4.889245 6.131919 6.607854 7.592891 6.152581 5.039533 8.455978 8.139313 4.797521 4.462224 7.943221 6.420887 2.950832 2.486057 5.586107 7.273928 2.688346 3.106016 7.262162 5.693334 0.000000 2.609294 4.581386 5.147507 5.482046 4.815282 6.290569 4.997543 5.848314 4.173575 4.646605 2.819822 4.779475 2.751915 3.911812 1.104197 2.179889 2.160740 4.570793 6.160873 4.709142 6.282708 5.731475 3.979836 6.711180 7.229746 6.005562 5.263530 6.761199 5.885816 4.287541 4.921587 3.708565 4.971124 3.268212 2.142011 5.775593 4.988384 3.838155 0.000000 3.375238 4.848400 6.842503 7.223355 6.496969 7.927780 6.460988 7.307180 5.416983 6.000815 3.979109 5.762784 3.279000 4.557341 1.110652 2.150596 2.139121 6.168538 7.810990 6.449444 8.051327 7.424221 5.693221 8.326236 8.872100 7.441004 6.634276 8.123777 7.300506 5.538885 5.921027 5.206971 6.287524 4.268809 3.666737 6.649849 5.942188 4.141575 1.775827 0.000000 3.562598 5.236435 6.712066 7.521062 6.510468 8.100362 6.001403 7.251055 4.566237 6.237867 3.548196 5.673471 2.111919 4.736572 2.216782 1.101691 2.892813 5.830736 7.433075 7.071398 8.451489 7.561625 6.077479 8.769564 8.844188 6.737414 6.324649 8.039252 6.873043 4.503602 4.701100 5.531419 6.900691 4.100376 3.832641 6.587272 5.374924 2.379203 3.128686 2.541838 0.000000 2.118949 2.633725 6.604681 6.580738 6.766049 6.860672 7.148195 6.029217 6.226938 4.530241 5.107735 4.089312 4.620701 2.677687 2.203259 3.515048 1.105464 5.857105 7.584592 5.765879 7.511563 7.707141 6.002863 7.063176 7.879507 8.041067 7.616093 6.617372 6.263284 5.966616 6.968914 4.093016 4.579806 5.747932 4.434988 4.744942 4.609922 5.540120 2.555256 2.438043 3.862643 0.000000 2.119495 2.801060 6.873492 7.181518 7.090051 7.391097 7.137748 6.331679 5.923039 5.001653 4.940878 4.145618 3.999715 2.770576 2.207668 2.774055 1.106022 5.940960 7.713384 6.572331 8.203696 8.141825 6.519838 7.806542 8.284023 7.913255 7.671669 6.893196 6.273269 5.545692 6.448439 4.614220 5.384760 5.699218 4.610671 4.820991 4.266963 4.655602 3.099567 2.584529 2.668442 1.792351 0.000000 C15H26O2 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 0 212.15929999999992 AuxInfo=1/0/N:5,7,3,9,4,11,6,13,8,16,10,15,12,17,14,2,1/CRV:8.3,10.3,15.3,16.1/rA:43OO1CCCCCCCCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s1s2s12;;s13s15;s1s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4098842 0.3539303 0.2052488 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= 59088 LenC2= 10965 LenP2D= 34721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.53D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -736.205379963164 -736.241121233983 -0.035741270819 -736.499446510827 -0.258325276844 -735.269354222198 1.230092288629 -736.500973194192 -1.231618971994 -736.638554677795 -0.137581483604 -736.639903322875 -0.001348645080 -736.640443920352 -0.000540597476 -736.640474461537 -0.000030541185 -736.640493331432 -0.000018869895 -736.640492170745 0.000001160686 -736.640493899633 -0.000001728888 -736.640493861656 0.000000037977 -736.640493931513 -0.000000069856 -736.640493934716 -0.000000003203 -736.640493934876 -0.000000000160 -736.640493934905 -0.000000000028 -736.640493935 17 7.327153055609e+02 -4.226546469266e+03 1.500902880204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 939524096 MDV= 632986688 LenX= 632986688 LenY= 632936963 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311924945. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.13D+02 7.84D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.28D+01 2.82D+00. 129 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.62D-01 3.88D-02. 129 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.19D-05 2.84D-04. 53 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.10D-09 2.21D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 6.80D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 572 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.789 4.383 172.833 -4.423 -1.381 130.952 305.937 25.397 255.168 -16.354 -5.147 227.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3532.800S 2017-06-13T08:56:38.000+02:00 -18.79745 -18.75348 -10.02095 -9.95364 -9.90730 -9.90620 -9.89728 -9.89617 -9.89496 -9.89193 -9.89065 -9.88935 -9.88839 -9.88817 -9.88623 -9.88590 -9.88384 -0.99886 -0.92193 -0.73939 -0.73746 -0.71646 -0.70933 -0.67468 -0.66244 -0.62021 -0.60582 -0.56576 -0.56145 -0.53855 -0.50515 -0.49799 -0.49224 -0.47714 -0.43502 -0.43047 -0.42818 -0.41933 -0.41089 -0.39750 -0.38970 -0.38733 -0.38182 -0.37285 -0.36338 -0.35191 -0.34941 -0.34008 -0.33769 -0.33156 -0.32301 -0.31991 -0.30899 -0.30110 -0.29806 -0.29262 -0.28912 -0.28233 -0.27581 -0.27387 -0.26829 -0.26388 -0.25927 -0.24968 -0.21743 -0.20956 -0.04065 -0.01417 0.05272 0.06982 0.07812 0.08485 0.09287 0.10474 0.10828 0.11386 0.11866 0.12341 0.13159 0.13192 0.13495 0.14126 0.14516 0.14898 0.15223 0.15642 0.15816 0.16509 0.16905 0.17577 0.17721 0.18146 0.18567 0.18810 0.19099 0.19673 0.19849 0.20320 0.21058 0.21440 0.21553 0.22340 0.22696 0.23115 0.23678 0.24316 0.25406 0.25956 0.27014 0.27152 0.27683 0.28283 0.29101 0.29747 0.30620 0.31789 0.32214 0.32390 0.32993 0.33326 0.34157 0.34842 0.35212 0.36130 0.36914 0.37108 0.37504 0.38214 0.39311 0.40281 0.41881 0.42920 0.43804 0.44206 0.44802 0.45616 0.45997 0.47055 0.47502 0.48322 0.48892 0.49711 0.50854 0.50994 0.52369 0.53677 0.54620 0.55869 0.57126 0.58939 0.60126 0.62346 0.63105 0.66686 0.68865 0.69567 0.71517 0.75031 0.79612 0.81019 0.83028 0.85356 0.86702 0.87154 0.88401 0.90206 0.91123 0.92423 0.93702 0.95221 0.98075 0.99179 0.99964 1.00986 1.02971 1.04234 1.04366 1.05442 1.07224 1.07742 1.08894 1.09918 1.10618 1.12473 1.13820 1.14411 1.15005 1.15627 1.16648 1.19597 1.20506 1.21473 1.24891 1.26573 1.29154 1.31927 1.35594 1.36813 1.40405 1.41777 1.46588 1.48464 1.50511 1.65389 1.74583 22.40717 22.41655 22.50345 22.52148 22.54918 22.57798 22.62274 22.63867 22.65093 22.66443 22.66758 22.68055 22.68414 22.69549 22.73031 41.51222 41.54760 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 O O 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 -0.267067 -0.242616 -0.397142 -0.380615 -0.377737 -0.415134 -0.405645 -0.375696 -0.389155 -0.393027 -0.454023 -0.492694 -0.142225 0.249080 -0.485462 -0.167890 -0.242171 0.216120 0.199210 0.194850 0.192060 0.194372 0.191642 0.200016 0.200269 0.196880 0.192700 0.196586 0.196074 0.211778 0.193767 0.238020 0.212583 0.198774 0.217219 0.234922 0.218449 0.199441 0.222508 0.202760 0.204306 0.231139 0.222774 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 16 17 O O C C C C C C C C C C C C C C C -0.267067 -0.242616 0.018188 0.006295 0.008277 -0.014849 -0.016065 0.016963 0.016391 0.057576 -0.038030 -0.039323 0.057216 0.249080 -0.060194 0.036416 0.211742 0.00000 8.59890631e-01 5.50969601e-01 7.76286661e-02 1.91788741e+02 4.38287440e+00 1.72833288e+02 -4.42312257e+00 -1.38137394e+00 1.30951889e+02 -12.7284 -5.4151 -0.0007 -0.0007 -0.0007 8.3476 25.9175 38.1316 55.9547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7357 37.8596 55.9476 57.2957 73.3133 87.8818 122.6856 133.8523 153.5404 156.3089 181.6687 216.7140 226.5503 236.3645 259.4747 266.0044 282.9965 290.7621 347.6682 360.4864 382.8601 420.8786 465.0641 503.7658 507.6780 584.3660 616.4415 670.0564 699.4816 710.9389 723.7899 748.6892 770.9245 790.2650 812.1478 835.5292 854.2669 876.6933 884.6085 895.4381 924.9787 960.8485 971.0887 982.0268 991.4297 995.6842 1015.7857 1025.9882 1038.9245 1057.4596 1061.5732 1076.7896 1092.0989 1107.9083 1113.2835 1115.9577 1129.8401 1144.3012 1162.2587 1193.0803 1201.9999 1226.9088 1228.3695 1235.2385 1250.6382 1264.3318 1269.7255 1276.4031 1279.4658 1284.6623 1288.3638 1295.7630 1306.7676 1319.3878 1323.5130 1340.2851 1343.0491 1349.5896 1351.6092 1356.4888 1360.2008 1363.7691 1397.5003 1447.9598 1449.1224 1457.3073 1459.8938 1461.3184 1467.4893 1468.4070 1472.6028 1475.9964 1478.7209 1481.7174 1493.6442 1637.8512 1680.9379 2946.5432 2955.1324 2958.2201 2960.2385 2962.3294 2968.1620 2970.2939 2972.4736 2975.4228 2984.2148 2996.1883 3001.3590 3002.2374 3003.9475 3009.7923 3014.5264 3026.3719 3026.9605 3042.5556 3046.7030 3052.1278 3059.1031 3060.4400 3071.0562 3088.0216 3093.9436 6.2335 4.3751 4.1974 2.9860 3.0627 2.4445 2.1858 2.7940 2.2707 3.2874 3.1806 2.1303 2.2803 2.2969 2.9230 2.9515 3.0277 2.4819 3.0638 3.0344 2.4007 3.0063 2.2118 2.5550 2.1304 3.5326 3.7199 2.8424 1.2930 1.1571 1.3004 1.3429 1.6875 2.1074 1.5366 2.0831 2.0226 2.4050 1.8901 1.8221 3.6479 1.9620 2.0850 1.5625 1.8018 2.2299 1.9581 2.1947 2.3073 2.1474 2.5587 1.7640 2.0060 2.2165 2.6397 1.7678 1.6457 1.4422 1.5341 1.3030 2.1216 1.3532 1.1791 1.3664 1.3497 1.2672 1.2801 1.1904 1.1715 1.1702 1.1396 1.1287 1.1439 1.3541 1.2913 1.4321 1.4209 1.3778 1.4011 1.4157 1.4557 1.5218 1.4971 1.0836 1.0966 1.0821 1.0831 1.0766 1.0746 1.0822 1.0812 1.0842 1.0891 1.0902 1.0950 10.3954 7.3462 1.0666 1.0595 1.0587 1.0612 1.0619 1.0645 1.0659 1.0634 1.0624 1.0657 1.0641 1.0935 1.0581 1.0987 1.0966 1.0983 1.0939 1.0999 1.0988 1.0979 1.0942 1.0882 1.0967 1.1040 1.0999 1.0964 0.0024 0.0037 0.0077 0.0058 0.0097 0.0111 0.0194 0.0295 0.0315 0.0473 0.0618 0.0589 0.0690 0.0756 0.1159 0.1230 0.1429 0.1236 0.2182 0.2323 0.2073 0.3138 0.2819 0.3820 0.3235 0.7107 0.8328 0.7519 0.3727 0.3446 0.4014 0.4435 0.5909 0.7754 0.5971 0.8568 0.8697 1.0891 0.8714 0.8608 1.8389 1.0672 1.1584 0.8878 1.0434 1.3025 1.1904 1.3612 1.4673 1.4148 1.6989 1.2050 1.4096 1.6030 1.9276 1.2971 1.2377 1.1126 1.2210 1.0928 1.8060 1.2002 1.0483 1.2284 1.2438 1.1935 1.2159 1.1427 1.1299 1.1379 1.1145 1.1166 1.1508 1.3888 1.3327 1.5158 1.5100 1.4785 1.5081 1.5348 1.5868 1.6676 1.7227 1.3386 1.3568 1.3540 1.3600 1.3546 1.3635 1.3748 1.3814 1.3917 1.4031 1.4103 1.4393 16.4301 12.2297 5.4559 5.4514 5.4585 5.4792 5.4906 5.5257 5.5407 5.5358 5.5418 5.5917 5.6281 5.8037 5.6190 5.8411 5.8528 5.8806 5.9033 5.9376 5.9929 6.0046 6.0055 6.0002 6.0523 6.1345 6.1795 6.1839 1.1750 0.1944 0.3754 0.0407 0.0791 0.3829 0.2294 0.4988 0.5273 2.2806 3.7955 0.0757 0.9884 1.5355 1.5112 0.7193 2.7559 0.3198 3.0769 0.7716 0.6427 2.1355 0.2124 2.3850 5.1118 4.5013 11.3595 7.8974 53.0540 16.0197 6.8107 2.3783 0.8347 7.1976 7.6508 10.9890 5.1971 0.5889 2.9797 0.7632 49.2425 4.7863 15.7685 0.6727 10.8268 5.4474 9.1960 2.5629 3.6982 13.8056 46.7950 11.6625 31.0058 2.3951 9.4797 19.2481 6.3807 2.4616 27.2576 16.6341 157.0277 9.2741 2.4969 8.6725 8.3399 13.3771 4.3424 13.8145 0.9457 2.7448 10.0705 1.0872 1.4694 1.0762 0.6821 0.4434 0.7658 2.2068 2.1867 1.5067 4.3620 2.9060 2.7922 7.3596 5.7506 10.4027 9.0155 7.5731 0.6606 2.6231 10.4190 2.9014 8.7482 35.1856 4.2447 254.5766 2.8738 21.1559 25.2751 17.6506 14.9728 10.6462 66.4468 24.6136 72.3317 21.4356 9.6964 35.3988 13.9836 37.1262 0.8854 38.2125 29.4577 47.4659 59.5282 83.9779 124.0936 19.6915 37.0843 11.6914 19.9173 48.3100 78.5223 8 8 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 -0.09 0.00 -0.18 0.04 -0.12 0.38 -0.03 0.04 0.01 -0.01 -0.02 -0.06 -0.02 -0.01 0.09 0.00 0.02 -0.14 0.05 0.05 0.16 -0.03 0.05 -0.10 0.10 0.09 0.08 -0.02 -0.03 -0.02 0.03 0.04 0.02 -0.07 -0.07 0.04 0.06 0.02 -0.04 -0.04 -0.07 0.10 0.01 0.00 -0.12 0.05 0.00 -0.11 -0.04 0.03 -0.13 -0.04 0.07 0.03 -0.04 0.09 -0.01 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