Gaussian 09 GINC-KIMIK2019 CBGUSER 000285571 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.13659999999993 0 1 AuxInfo=1/0/N:12,13,14,15,16,7,8,9,11,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,15.1,16.1/rA:39O1O1NNNC3CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3;s3;s4;s2s4;s5s10;s7;s8;s9;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25112.inp" -scrdir="/scratch/" chk=000285571.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285571 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 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 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 1 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 10 6 7 8 6 9 10 11 15 16 12 17 18 13 19 20 14 21 22 11 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.2225 1.2222 1.3853 1.4942 1.4859 1.4707 1.4955 1.4035 1.4971 1.4934 1.4937 1.5259 1.1184 1.1115 1.5273 1.1161 1.1134 1.5242 1.1168 1.1143 1.5302 1.1146 1.1135 1.0959 1.0999 1.0955 1.0954 1.1053 1.0954 1.1016 1.1046 1.0939 1.1065 1.0994 1.1013 1.1028 1.0999 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 6 6 9 11 11 15 1 1 3 3 3 3 12 12 17 3 3 3 13 13 19 4 4 4 14 14 21 2 2 4 5 5 5 10 10 23 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 8 8 9 10 10 15 16 16 3 4 4 12 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 4 11 11 10 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.2471 125.4534 116.9623 114.1158 122.9124 122.8569 110.6846 110.2022 110.4046 122.2807 117.3609 120.1613 111.6842 108.5608 108.2392 109.9749 111.0626 107.1742 110.6291 110.5018 108.8802 110.838 110.4185 105.4363 110.9555 108.3735 109.249 111.0153 110.6792 106.4314 120.1639 121.1392 118.6391 107.7755 114.0366 109.9016 107.4802 111.2201 106.4448 112.3644 111.17 111.0781 106.7178 107.8946 107.3673 112.0103 111.2508 110.9314 107.1039 107.9468 107.3807 111.4385 111.4833 111.4467 106.1821 108.1376 107.9183 109.5935 115.0243 108.3947 107.5794 107.384 108.6082 108.6302 115.0596 109.29 108.0281 107.0123 108.5247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 10 10 6 6 6 10 10 10 6 6 9 9 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 4 4 4 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 1 4 1 4 12 17 18 12 17 18 13 19 20 13 19 20 1 3 1 3 14 21 22 14 21 22 2 11 2 11 10 23 24 10 23 24 34 35 36 34 35 36 37 38 39 37 38 39 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 5 23 24 5 23 24 -11.7723 173.4661 175.123 0.3614 -92.7375 28.6827 144.6978 80.9632 -157.6166 -41.6015 -86.2802 36.8516 152.2051 100.5975 -136.2707 -20.9172 -55.5879 119.4262 120.6145 -64.3714 -100.9839 21.1464 136.7215 82.8113 -155.0584 -39.4832 8.7077 -168.5611 -175.4191 7.3122 -75.5508 43.6824 163.0966 162.0353 -78.7315 40.6828 51.4404 -69.89 168.3504 173.7361 52.4057 -69.3539 -178.647 60.1438 -62.2164 58.7744 -62.4349 175.205 -59.17 60.3618 179.8549 -179.7678 -60.2359 59.2572 61.7652 -178.7029 -59.2098 -61.0039 58.8358 178.3018 176.0594 -64.1009 55.3651 59.5988 179.4385 -61.0955 -67.0777 51.3669 172.02 172.3441 -69.2113 51.4418 54.3814 172.826 -66.5209 87.4646 -35.8619 -152.0079 -95.2943 141.3792 25.2332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9447 LenP2D= 30606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.78D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00204 0.00276 0.00353 0.00384 0.00423 0.00452 0.00462 0.00495 0.00594 0.00861 0.01371 0.01607 0.02078 0.02253 0.03288 0.03792 0.04201 0.04285 0.04670 0.04917 0.05074 0.05328 0.05353 0.05478 0.05566 0.05588 0.05664 0.05698 0.05802 0.05973 0.06323 0.06872 0.06915 0.07301 0.07363 0.09288 0.09382 0.09725 0.09952 0.12605 0.12747 0.13008 0.13840 0.14866 0.15772 0.15875 0.15935 0.15984 0.15988 0.16005 0.16013 0.16028 0.16042 0.16076 0.16108 0.16252 0.16290 0.16373 0.17680 0.18491 0.21934 0.22244 0.22621 0.23035 0.23533 0.24783 0.25095 0.25744 0.26121 0.27372 0.29399 0.29721 0.29857 0.30441 0.31511 0.31810 0.31997 0.32090 0.32244 0.32337 0.32455 0.32507 0.32603 0.32837 0.33020 0.33093 0.33192 0.33371 0.33399 0.33514 0.33588 0.33695 0.33709 0.33751 0.33918 0.34037 0.34153 0.34198 0.34222 0.34371 0.34471 0.34914 0.35523 0.38382 0.41787 0.47725 0.55715 0.60477 0.74379 0.94828 RFO step: Lambda=-2.81222525D-08. 1 2 0.00086211 0.00000055 0.00000035 0.00000005 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 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 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 2.39689 2.40339 2.59588 2.80941 2.79699 2.78801 2.83023 2.64637 2.80353 2.79482 2.79563 2.91629 2.08424 2.08927 2.91764 2.07446 2.09071 2.90796 2.09013 2.07913 2.91410 2.10740 2.09396 2.08758 2.08379 2.08926 2.08873 2.08640 2.08978 2.08772 2.08651 2.08840 2.08608 2.11232 2.08660 2.08689 2.11347 2.08816 2.04293 2.19882 2.04097 1.97977 2.08070 2.14366 1.96464 1.94602 1.95781 2.15521 2.07371 2.05282 1.95631 1.88506 1.87768 1.91800 1.93378 1.89098 1.96435 1.90988 1.87511 1.93673 1.92326 1.85002 1.95408 1.89334 1.86424 1.91963 1.90246 1.92959 2.12889 2.08625 2.06784 1.99852 1.96293 1.88793 1.82673 1.90580 1.87789 1.94439 1.92210 1.92328 1.88869 1.89126 1.89288 1.94846 1.93232 1.92124 1.88641 1.88229 1.89136 1.93571 1.94695 1.90944 1.90317 1.88762 1.87916 1.91838 1.97402 1.90738 1.88432 1.88459 1.89292 1.91082 1.97661 1.91694 1.88605 1.88563 1.88541 -0.13871 3.06153 3.03708 -0.04587 -1.50315 0.61221 2.64996 1.60741 -2.56042 -0.52267 -1.71556 0.44636 2.44741 1.46020 -2.66108 -0.66003 -0.77436 2.31141 1.96261 -1.23481 -1.06288 1.05868 3.13900 2.49993 -1.66169 0.41863 0.25155 -2.86753 2.94884 -0.17024 -1.03827 1.04415 3.11563 3.02693 -1.17384 0.89764 1.02694 -1.08042 3.09223 -3.04454 1.13128 -0.97926 -3.07333 1.10392 -1.00555 0.98816 -1.11777 3.05594 -1.00906 1.08676 -3.10890 -3.10534 -1.00952 1.07801 1.08866 -3.09870 -1.01118 -1.01118 1.09134 -3.10103 3.12505 -1.05561 1.03521 1.08139 -3.09927 -1.00845 -1.06863 1.05655 3.13379 3.10819 -1.04982 1.02742 0.99002 3.11520 -1.09075 2.11907 -0.03821 -2.04461 -1.04447 3.08144 1.07504 0.00006 -0.00003 -0.00003 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00002 0.00000 -0.00007 0.00002 -0.00004 0.00013 -0.00006 0.00003 -0.00001 0.00003 0.00002 -0.00005 0.00001 0.00000 -0.00002 0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00056 -0.00070 -0.00055 -0.00068 -0.00022 -0.00025 -0.00023 -0.00023 -0.00026 -0.00024 -0.00090 -0.00119 -0.00107 -0.00088 -0.00118 -0.00106 0.00058 0.00070 0.00058 0.00070 0.00020 0.00020 0.00026 0.00019 0.00019 0.00025 -0.00044 -0.00045 -0.00046 -0.00047 -0.00036 -0.00037 -0.00040 -0.00050 -0.00050 -0.00054 -0.00038 -0.00033 -0.00036 -0.00020 -0.00014 -0.00018 -0.00016 -0.00012 -0.00015 -0.00028 -0.00025 -0.00028 0.00036 0.00033 0.00036 0.00040 0.00037 0.00039 0.00039 0.00036 0.00038 -0.00046 -0.00043 -0.00049 -0.00026 -0.00022 -0.00029 -0.00028 -0.00025 -0.00031 0.00006 0.00018 0.00021 0.00009 0.00022 0.00024 0.00005 0.00018 0.00020 0.00073 0.00067 0.00080 0.00074 0.00067 0.00081 2.39695 2.40336 2.59584 2.80942 2.79696 2.78790 2.83026 2.64641 2.80343 2.79478 2.79557 2.91626 2.08425 2.08925 2.91767 2.07448 2.09071 2.90798 2.09012 2.07911 2.91414 2.10741 2.09396 2.08758 2.08380 2.08927 2.08871 2.08639 2.08979 2.08772 2.08650 2.08841 2.08608 2.11231 2.08660 2.08688 2.11347 2.08818 2.04296 2.19878 2.04097 1.97969 2.08077 2.14367 1.96465 1.94614 1.95782 2.15515 2.07376 2.05283 1.95630 1.88505 1.87771 1.91799 1.93378 1.89099 1.96436 1.90983 1.87521 1.93653 1.92335 1.85010 1.95407 1.89330 1.86428 1.91965 1.90240 1.92964 2.12891 2.08617 2.06788 1.99856 1.96300 1.88797 1.82667 1.90579 1.87781 1.94441 1.92213 1.92330 1.88864 1.89124 1.89287 1.94855 1.93224 1.92122 1.88643 1.88227 1.89136 1.93564 1.94697 1.90940 1.90329 1.88756 1.87919 1.91837 1.97405 1.90740 1.88427 1.88459 1.89293 1.91080 1.97664 1.91694 1.88602 1.88565 1.88542 -0.13927 3.06084 3.03653 -0.04655 -1.50337 0.61196 2.64974 1.60718 -2.56068 -0.52290 -1.71645 0.44516 2.44633 1.45931 -2.66226 -0.66109 -0.77378 2.31212 1.96318 -1.23411 -1.06268 1.05888 3.13926 2.50012 -1.66150 0.41888 0.25111 -2.86798 2.94837 -0.17071 -1.03863 1.04378 3.11522 3.02643 -1.17434 0.89710 1.02656 -1.08074 3.09186 -3.04474 1.13114 -0.97944 -3.07348 1.10381 -1.00570 0.98788 -1.11802 3.05566 -1.00870 1.08709 -3.10855 -3.10494 -1.00915 1.07840 1.08905 -3.09835 -1.01079 -1.01165 1.09091 -3.10152 3.12480 -1.05584 1.03492 1.08111 -3.09952 -1.00876 -1.06857 1.05674 3.13400 3.10828 -1.04960 1.02767 0.99007 3.11538 -1.09054 2.11980 -0.03754 -2.04380 -1.04373 3.08212 1.07585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000009 0.004550 0.000862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.404722e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 10 6 7 8 6 9 10 11 15 16 12 17 18 13 19 20 14 21 22 11 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.2684 1.2718 1.3737 1.4867 1.4801 1.4754 1.4977 1.4004 1.4836 1.479 1.4794 1.5432 1.1029 1.1056 1.5439 1.0978 1.1064 1.5388 1.1061 1.1002 1.5421 1.1152 1.1081 1.1047 1.1027 1.1056 1.1053 1.1041 1.1059 1.1048 1.1041 1.1051 1.1039 1.1178 1.1042 1.1043 1.1184 1.105 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 6 6 9 11 11 15 1 1 3 3 3 3 12 12 17 3 3 3 13 13 19 4 4 4 14 14 21 2 2 4 5 5 5 10 10 23 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 8 8 9 10 10 15 16 16 3 4 4 12 17 18 17 18 18 13 19 20 19 20 20 14 21 22 21 22 22 4 11 11 10 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 117.0513 125.9829 116.9387 113.4325 119.2156 122.8228 112.5653 111.4986 112.174 123.4843 118.8148 117.6178 112.0885 108.0063 107.5833 109.8931 110.7974 108.3452 112.5492 109.428 107.4358 110.9666 110.1949 105.9985 111.9608 108.4802 106.8131 109.9866 109.0031 110.5575 121.9761 119.5332 118.4782 114.5066 112.4678 108.1703 104.664 109.1946 107.5952 111.4054 110.1282 110.1961 108.214 108.3609 108.4541 111.6384 110.7138 110.0787 108.0833 107.8471 108.367 110.9081 111.5518 109.403 109.0434 108.1528 107.6679 109.9148 113.103 109.285 107.9638 107.9788 108.4566 109.4822 113.2512 109.8327 108.0628 108.0389 108.0258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 10 10 6 6 6 10 10 10 6 6 9 9 15 15 15 16 16 16 11 11 11 16 16 16 11 11 11 15 15 15 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 2 2 2 4 4 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 1 4 1 4 12 17 18 12 17 18 13 19 20 13 19 20 1 3 1 3 14 21 22 14 21 22 2 11 2 11 10 23 24 10 23 24 34 35 36 34 35 36 37 38 39 37 38 39 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 5 23 24 5 23 -7.9473 175.4129 174.0119 -2.6279 -86.124 35.0769 151.8317 92.0977 -146.7014 -29.9465 -98.2941 25.5743 140.226 83.6631 -152.4685 -37.8168 -44.3674 132.4342 112.4491 -70.7493 -60.8986 60.6581 179.8517 143.2354 -95.2078 23.9857 14.4129 -164.2974 168.956 -9.7543 -59.4883 59.8255 178.5123 173.4302 -67.256 51.4308 58.8396 -61.9033 177.1715 -174.4394 64.8177 -56.1075 -176.0886 63.2501 -57.6138 56.6176 -64.0437 175.0925 -57.8151 62.2666 -178.1269 -177.9229 -57.8411 61.7654 62.3756 -177.5426 -57.9361 -57.9364 62.5291 -177.6758 179.0524 -60.4821 59.313 61.9592 -177.5753 -57.7801 -61.2278 60.5361 179.5532 178.086 -60.1501 58.8669 56.7238 178.4877 -62.4952 121.4137 -2.189 -117.1473 -59.8437 176.5536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.13659999999993 AuxInfo=1/0/N:12,13,14,15,16,7,8,9,11,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,15.1,16.1/rA:39O1O1NNNC3CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3;s3;s4;s2s4;s5s10;s7;s8;s9;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.766881 0.000000 2.285323 3.095021 0.000000 2.304382 2.277608 2.475774 0.000000 5.604862 3.139325 5.154369 3.308955 0.000000 1.222519 2.827699 1.385335 1.470702 4.671817 0.000000 2.748795 4.276885 1.494233 3.824281 6.627178 2.459127 0.000000 3.665657 3.005572 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5.415093 3.515203 5.185596 3.106406 0.000000 1.268382 2.817381 1.373682 1.475354 4.558868 0.000000 2.767296 4.203997 1.486673 3.792869 6.656415 2.440235 0.000000 3.706142 3.064844 1.480103 2.929850 4.889366 2.543007 2.528765 0.000000 2.852114 3.706843 3.599838 1.497692 3.140073 2.485386 4.833167 4.142905 0.000000 3.382377 1.271817 3.132132 1.400399 2.544975 2.480864 4.477328 3.257633 2.545176 0.000000 4.623774 2.434958 4.627532 2.529536 1.483566 3.874491 6.004740 4.601676 2.957456 1.542077 0.000000 3.427053 4.207580 2.513413 4.515297 7.256382 3.248133 1.543233 3.379065 5.728413 4.832579 6.355330 0.000000 4.521848 4.434470 2.515378 3.751061 5.395737 3.466455 3.303246 1.543949 4.563919 4.345507 5.490777 4.494045 0.000000 3.344257 4.814171 3.795685 2.516912 4.068375 3.010808 4.889921 4.241368 1.538827 3.759561 4.271525 6.101155 4.139236 0.000000 5.997051 3.635553 5.163663 3.644612 1.478956 4.922510 6.628961 4.454444 4.024859 3.021305 2.464187 7.247712 4.811934 4.644577 0.000000 6.639401 4.768557 6.634675 4.438032 1.479383 5.910342 8.094879 6.366640 4.185773 3.847744 2.449125 8.653011 6.821982 5.098318 2.455083 0.000000 2.393775 4.847329 2.107223 4.005350 7.040120 2.551582 1.102932 3.375751 4.766259 4.917709 6.390638 2.180906 3.926576 4.697536 7.190401 8.428879 0.000000 3.748503 4.904316 2.103711 4.517696 7.190606 3.295576 1.105593 2.578363 5.521809 5.198507 6.702390 2.194429 2.943583 5.347498 6.968487 8.658735 1.790637 0.000000 3.956309 2.331833 2.115812 2.526849 3.932859 2.695592 3.406738 1.097758 3.799293 2.479257 3.675471 4.048955 2.191299 4.161631 3.436278 5.395788 4.203619 3.631107 0.000000 4.379655 3.380942 2.096678 3.841315 5.683330 3.318264 2.614630 1.106358 5.160084 3.926504 5.284389 3.064652 2.187960 5.334529 5.123914 7.141486 3.654967 2.478832 1.760275 0.000000 2.600847 4.149355 4.041781 2.125227 3.917362 2.733195 5.067221 4.871551 1.106051 3.083471 3.464696 5.834717 5.411357 2.180559 4.970831 4.781645 4.818409 5.886922 4.618313 5.822344 0.000000 3.880289 3.887645 4.419942 2.099248 2.290097 3.400840 5.758442 4.700396 1.100230 2.619163 2.426610 6.586714 5.087837 2.163581 3.388921 3.151378 5.795234 6.408073 4.132670 5.702574 1.813418 0.000000 5.353809 2.451813 5.185901 3.397229 2.170062 4.583495 6.495344 5.041964 4.034262 2.119514 1.115190 6.622710 6.069791 5.352065 2.765737 2.805658 6.995511 7.186050 4.049415 5.532996 4.473375 3.539792 0.000000 4.588796 3.129532 5.120926 2.830364 2.110470 4.121274 6.418958 5.361200 2.855648 2.174724 1.108077 6.750507 6.244242 4.308477 3.404749 2.611325 6.642580 7.221542 4.545335 6.092459 3.037902 2.283622 1.794038 0.000000 4.145267 3.909427 2.779107 4.714309 7.127827 3.679785 2.201434 3.179189 6.078450 4.757024 6.240091 1.104697 4.416969 6.533967 6.947268 8.525167 3.107355 2.571192 3.735138 2.563178 6.319277 6.812450 6.354921 6.776101 0.000000 2.990751 3.906560 2.793066 4.259526 7.019237 3.054430 2.183736 3.868198 5.423010 4.502705 5.959021 1.102697 5.118434 6.015348 7.209992 8.337301 2.507035 3.104640 4.323737 3.729751 5.360396 6.267732 6.203274 6.210025 1.788239 0.000000 4.196380 5.301162 3.464336 5.549771 8.349975 4.207559 2.186770 4.300082 6.684162 5.929137 7.450249 1.105591 5.235468 6.949225 8.329858 9.748326 2.534765 2.525262 5.067522 3.892601 6.723548 7.592732 7.714197 7.811043 1.792244 1.791672 0.000000 4.729243 5.235650 2.789079 4.480297 6.430631 3.874348 3.070846 2.205460 5.233588 5.211215 6.453631 4.355517 1.105310 4.647123 5.909790 7.860744 3.591668 2.410243 3.115821 2.564325 5.963446 5.893905 7.049943 7.138253 4.403466 5.124972 4.895223 0.000000 4.348368 4.609304 2.809425 3.405708 4.916911 3.357404 3.786976 2.192854 3.884334 4.207167 5.190332 5.110655 1.104073 3.225212 4.485106 6.282016 4.172219 3.607633 2.547603 3.106924 4.787301 4.370636 5.928063 5.849102 5.182898 5.583431 5.892176 1.788372 0.000000 5.546712 4.861436 3.462746 4.498142 5.586903 4.420342 4.238513 2.186104 5.322876 4.855545 5.843827 5.267791 1.105865 4.928534 4.727066 6.953626 4.960321 3.775833 2.531521 2.514443 6.257568 5.675530 6.310274 6.715171 4.996798 5.940381 5.994091 1.787143 1.792028 0.000000 4.047069 4.859315 3.864112 2.798291 3.838011 3.406880 5.056404 3.915455 2.191325 3.862599 4.328153 6.330043 3.539465 1.104772 4.095411 4.923556 5.049661 5.331067 3.782818 5.017719 3.103403 2.493872 5.357993 4.603623 6.619885 6.396609 7.203529 4.158975 2.517094 4.162392 0.000000 2.831769 5.056849 3.377407 2.802378 4.982835 2.711557 4.206090 4.065562 2.198951 4.182925 4.989215 5.509302 3.922498 1.104136 5.461350 6.107090 3.847690 4.635603 4.264664 5.102213 2.542894 3.094340 6.019196 5.037704 6.075263 5.488257 6.246234 4.184779 3.113920 4.862533 1.798792 0.000000 4.131239 5.760678 4.870597 3.463093 4.543122 4.008026 5.891278 5.340494 2.172380 4.624608 4.880932 7.104192 5.144172 1.105136 5.267832 5.314372 5.582658 6.349118 5.233929 6.436020 2.502659 2.508753 5.993304 4.737725 7.591289 6.962157 7.914513 5.603993 4.161013 5.886723 1.789584 1.783568 0.000000 5.354762 3.134593 4.221667 3.103726 2.125592 4.184470 5.662123 3.389044 3.748270 2.651465 2.712875 6.339068 3.737954 4.223600 1.103905 3.407131 6.279516 5.926566 2.399372 4.067397 4.755749 3.404085 3.105855 3.721560 6.030902 6.413298 7.398648 4.838851 3.512890 3.670299 3.609480 4.878148 5.018659 0.000000 6.667855 3.739120 5.726142 4.364863 2.175804 5.574893 7.139152 4.928999 4.933350 3.441225 2.791358 7.563220 5.448392 5.685727 1.117791 2.804529 7.802778 7.478157 3.851104 5.401218 5.802441 4.308501 2.627344 3.783275 7.122527 7.510675 8.646451 6.548379 5.302896 5.247115 5.172812 6.455915 6.340474 1.796997 0.000000 6.733127 4.693387 5.872779 4.404644 2.117828 5.670634 7.333063 5.080716 4.532499 4.008405 3.411378 8.090591 5.124808 4.870197 1.104179 2.672106 7.855314 7.572621 4.157019 5.794170 5.530854 3.819813 3.782830 4.217756 7.815078 8.122284 9.150021 6.205638 4.671395 4.917850 4.161582 5.754794 5.352959 1.786137 1.802819 0.000000 7.300346 5.605380 7.181135 5.069937 2.120817 6.532575 8.660834 6.796580 4.671077 4.654327 3.402275 9.351632 7.020583 5.294880 2.679329 1.104332 8.984541 9.129026 5.859584 7.612733 5.360845 3.611462 3.814843 3.618062 9.226193 9.122449 10.438433 8.059458 6.392395 7.057255 4.964511 6.358484 5.393760 3.666331 3.131052 2.419517 0.000000 7.313461 4.949944 7.204791 5.114257 2.178463 6.550670 8.645942 6.858585 5.084282 4.258448 2.785424 9.047081 7.440083 6.100924 2.800983 1.118401 9.067865 9.218976 5.818264 7.508098 5.633280 4.111360 2.682655 3.023686 8.810940 8.705671 10.151092 8.507607 7.025318 7.486925 5.913405 7.066463 6.386114 3.823603 2.690495 3.114814 1.798963 0.000000 6.529584 5.116529 6.907675 4.546617 2.125761 5.994319 8.320530 6.865864 4.041628 4.096164 2.683115 8.867407 7.369093 5.049671 3.407795 1.105006 8.529388 8.979656 5.964191 7.692222 4.408378 2.986924 3.158502 2.363467 8.853054 8.441494 9.943094 8.351667 6.762342 7.637382 5.094572 6.058888 5.108075 4.232451 3.823630 3.664070 1.787833 1.799086 0.000000 0.7996453 0.3137569 0.3041117 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= 202 202 203 203 203 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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= 10153 NPrTT= 50491 LenC2= 9434 LenP2D= 30439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.57D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 203 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -746.232099261411 -746.361723013507 -0.129623752096 -746.447805951535 -0.086082938028 -745.919345455033 0.528460496502 -746.635740943254 -0.716395488221 -746.670827366695 -0.035086423441 -746.673395262314 -0.002567895619 -746.673665254207 -0.000269991894 -746.673697375236 -0.000032121028 -746.673699836723 -0.000002461487 -746.673737787159 -0.000037950436 -746.673738125925 -0.000000338767 -746.673738109813 0.000000016113 -746.673738173145 -0.000000063332 -746.673738176934 -0.000000003789 -746.673738177332 -0.000000000398 -746.673738177367 -0.000000000036 -746.673738177363 0.000000000004 -746.673738177 18 7.434208414350e+02 -4.237044086828e+03 1.498896011867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.22965079e-01 -4.00654398e-03 -1.14626277e+00 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 8 8 7 7 7 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 -0.033702377 0.040793536 0.038403064 -0.014554693 -0.068597559 0.019943987 0.004285149 -0.008536490 0.003027531 0.009107387 0.004037911 -0.011848547 0.015541852 -0.001122642 0.012054360 0.021373912 -0.033935869 -0.030270911 -0.002040060 0.012564471 -0.004303052 0.007637963 -0.002342151 0.004694487 -0.003853814 0.005761167 0.009969388 0.003458080 0.059071486 -0.006281038 -0.002137599 0.009094760 -0.002255141 0.001348570 -0.002766718 0.007241354 0.002026004 0.003661553 -0.005619501 0.004673734 -0.001622408 -0.009156200 -0.014589368 0.000525141 -0.011175510 -0.009956367 0.001202336 -0.012496867 0.006370482 -0.007085946 -0.003369812 0.002868503 0.000135912 0.001774199 -0.009560216 0.003402975 -0.001241552 0.000308616 0.005418331 0.001750863 0.005182555 -0.007536769 0.000360774 -0.006768569 -0.000130608 -0.003778713 0.000417590 -0.002845140 -0.001930945 0.002069927 -0.007386919 -0.003625389 0.002259753 -0.004960733 -0.003520459 0.001346780 0.002788866 0.001616912 -0.006909260 -0.000849568 -0.000081443 -0.006843435 0.000299432 -0.001984926 -0.002798389 -0.007766004 -0.000126238 0.003138331 -0.004851366 -0.004483253 0.001696824 -0.001960601 0.001623166 0.000911432 0.007392765 0.002930345 0.000245211 0.008113651 -0.001624695 0.002267295 0.002041872 0.000096762 0.007515071 0.000543779 0.007623686 0.002283869 -0.000446741 -0.002160629 0.001035751 -0.001094125 -0.001032010 0.004852312 -0.003471739 0.008346864 -0.000508803 0.002460151 0.000909089 0.068597559 0.012692904 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -746.695265009103 -746.695296085917 -0.000031076814 -746.695523116229 -0.000227030313 -746.695517473734 0.000005642495 -746.695523939260 -0.000006465526 -746.695524062587 -0.000000123327 -746.695524108457 -0.000000045870 -746.695524111363 -0.000000002906 -746.695524111418 -0.000000000055 -746.695524111416 0.000000000002 -746.695524111441 -0.000000000025 -746.695524111 11 7.429897382964e+02 -4.222346005523e+03 1.491779006059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886357. IVT= 148408 IEndB= 148408 NGot= 939524096 MDV= 712072508 LenX= 712072508 LenY= 712029631 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.733963 -18.729772 -14.035038 -14.031925 -14.005934 -10.019620 -10.001354 -9.933832 -9.933687 -9.928966 -9.925017 -9.921323 -9.918074 -9.893305 -9.886103 -9.880713 -0.963386 -0.938524 -0.855454 -0.850050 -0.836883 -0.697414 -0.686655 -0.678372 -0.661330 -0.646459 -0.593491 -0.579738 -0.569977 -0.552858 -0.533824 -0.476450 -0.453500 -0.444973 -0.439887 -0.432357 -0.417988 -0.401703 -0.398186 -0.384425 -0.383853 -0.376388 -0.371172 -0.356064 -0.355355 -0.352509 -0.347080 -0.344561 -0.334521 -0.333047 -0.331270 -0.326346 -0.322497 -0.316904 -0.312877 -0.307296 -0.300616 -0.295004 -0.226597 -0.206294 -0.203960 -0.196400 -0.175547 -0.043355 -0.012670 0.061458 0.072084 0.080762 0.092661 0.096512 0.098559 0.101962 0.103841 0.109436 0.113278 0.119258 0.120436 0.131084 0.134352 0.145968 0.150026 0.151764 0.155921 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22.533785 22.551277 22.557123 22.592032 22.625639 22.628437 22.644757 22.657713 31.505329 31.507297 31.535857 41.562636 41.604112 29.117069 29.117241 22.045461 22.046247 22.050290 15.957936 15.957123 15.956493 15.958566 15.958858 15.958381 15.957739 15.957516 15.957012 15.956784 15.957215 2.277712 2.563215 2.143183 1.833015 2.037601 1.432066 1.495593 1.579425 1.516694 1.422466 1.589768 1.414494 1.616210 1.491943 1.491233 1.337214 1.231079 1.385800 1.234319 1.190127 1.097067 1.017260 1.164947 1.512257 1.250134 1.454794 1.374939 1.296747 1.214088 1.401218 1.260707 1.465593 1.202398 1.467705 1.195008 1.610255 1.224227 1.408268 1.392798 1.212214 1.165362 1.423507 2.139255 2.109629 2.287032 2.272553 1.681818 2.148111 2.216081 1.090143 1.090499 1.261041 1.547626 1.679585 1.200564 1.388923 1.027530 1.435016 1.370953 1.254910 1.193742 1.429196 1.320815 1.424836 1.080769 1.140145 1.104142 1.195860 1.126462 1.233720 1.400179 1.199178 1.119525 1.376042 1.202428 1.065059 1.228203 1.537283 1.336901 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105.844915 105.840355 7.429897382964D+02 PT8852.800S 2018-03-28T21:03:43.000+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 O O N N N 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 -0.231268 -0.241493 -0.106788 -0.227803 -0.113477 0.222016 -0.346882 -0.353663 -0.336242 0.212785 -0.450802 -0.660259 -0.662455 -0.687217 -0.637190 -0.622193 0.255590 0.208139 0.271023 0.212159 0.251936 0.199490 0.230919 0.208839 0.216026 0.250824 0.216514 0.217007 0.225018 0.218034 0.275805 0.214706 0.213371 0.267836 0.201806 0.224669 0.229482 0.207763 0.225975 0.00000 -10.01962 -10.00135 -9.93383 -9.93369 -9.92897 -9.92502 -9.92132 -9.91807 -9.89331 -9.88610 -9.88071 -0.96339 -0.93852 -0.85545 -0.85005 -0.83688 -0.69741 -0.68666 -0.67837 -0.66133 -0.64646 -0.59349 -0.57974 -0.56998 -0.55286 -0.53382 -0.47645 -0.45350 -0.44497 -0.43989 -0.43236 -0.41799 -0.40170 -0.39819 -0.38442 -0.38385 -0.37639 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -18.73396 -18.72977 -14.03504 -14.03192 -14.00593 -10.01962 -10.00135 -9.93383 -9.93369 -9.92897 -9.92502 -9.92132 -9.91807 -9.89331 -9.88610 -9.88071 -0.96339 -0.93852 -0.85545 -0.85005 -0.83688 -0.69741 -0.68666 -0.67837 -0.66133 -0.64646 -0.59349 -0.57974 -0.56998 -0.55286 -0.53382 -0.47645 -0.45350 -0.44497 -0.43989 -0.43236 -0.41799 -0.40170 -0.39819 -0.38442 -0.38385 -0.37639 -0.37117 -0.35606 -0.35535 -0.35251 -0.34708 -0.34456 -0.33452 -0.33305 -0.33127 -0.32635 -0.32250 -0.31690 -0.31288 -0.30730 -0.30062 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13251 0.85919 0.97048 0.86513 1.23548 1.08898 1.05759 0.37691 0.31548 0.36038 1.13251 0.85917 0.97031 0.87445 1.28631 1.04400 1.04666 0.40037 0.27972 0.36226 1.15921 0.83107 0.82436 0.68347 0.95974 1.02034 1.09364 0.07937 0.13822 0.31105 1.15928 0.83091 0.82385 0.73993 0.93866 0.99456 1.12408 0.09914 0.13254 0.37326 1.15941 0.83094 0.83294 0.72747 0.95825 1.07017 0.97661 0.15673 0.23077 0.16056 1.17447 0.81416 0.78708 0.19355 0.83449 0.84776 0.80383 0.09017 0.06679 0.13874 1.17433 0.81426 0.73581 0.62660 0.75253 0.96352 0.91421 0.07278 0.16779 0.11340 1.17431 0.81424 0.73534 0.63045 0.94346 0.84310 0.84905 0.19184 0.12188 0.04351 1.17431 0.81424 0.73399 0.64339 0.95611 0.77560 0.90299 0.16692 0.07478 0.10541 1.17457 0.81399 0.78975 0.29036 0.89573 0.81800 0.75448 0.07380 0.06258 0.16521 1.17432 0.81409 0.72968 0.67956 0.84864 0.96036 0.83307 0.08823 0.26067 0.09157 1.17425 0.81439 0.72702 0.67684 0.91920 0.91025 0.87871 0.19918 0.20184 0.15236 1.17425 0.81435 0.72569 0.68449 0.92187 0.92421 0.86012 0.22280 0.21955 0.11486 1.17424 0.81435 0.72512 0.69346 0.92448 0.91885 0.86855 0.21944 0.21236 0.13492 1.17429 0.81432 0.73305 0.69978 0.94968 0.83440 0.89207 0.22147 0.12613 0.16926 1.17430 0.81433 0.73502 0.68087 0.80346 0.92517 0.94399 0.09860 0.20565 0.22227 0.50978 0.23521 0.51676 0.28140 0.51493 0.22823 0.51463 0.26563 0.51110 0.24366 0.50964 0.21229 0.50680 0.25609 0.51175 0.25210 0.51000 0.27485 0.50860 0.23620 0.50916 0.28064 0.51081 0.27495 0.51081 0.25834 0.50886 0.27390 0.51005 0.27712 0.51034 0.24677 0.50909 0.27339 0.51501 0.24644 0.50826 0.29048 0.51314 0.26539 0.51265 0.26076 0.50868 0.29263 0.51336 0.26094 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 O O N N N 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 -0.262121 -0.255764 -0.100473 -0.216217 -0.103838 0.248945 -0.335227 -0.347195 -0.347733 0.161535 -0.480183 -0.654032 -0.662193 -0.685761 -0.614459 -0.603662 0.255010 0.201839 0.256832 0.219742 0.245232 0.278067 0.237114 0.236153 0.215153 0.255197 0.210195 0.214241 0.230855 0.217236 0.212826 0.242896 0.217526 0.238546 0.201265 0.221472 0.226590 0.198687 0.225701 0.00000 8.86336051e-01 -2.35063558e-01 -1.33956824e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2528 -0.5975 -3.4048 4.1262 -85.2147 -101.2106 -102.6141 8.9818 4.7906 3.0101 11.1318 -4.8641 -6.2676 8.9818 4.7906 3.0101 -3.8381 -16.1342 -9.4410 0.8830 -22.9562 -3.0167 -0.7013 -4.6256 -14.7853 10.8870 -3392.0522 -1085.1189 -939.8898 -161.5750 27.4756 -182.1056 2.5270 19.2122 19.5483 -801.7859 -748.2623 -350.3577 -4.6039 26.0041 -57.9038 0 -746.6955241 5.189E-9 1.495E-5 8.276196,-3.6163526,-4.6598434,6.6777612,3.5616587,2.2379007 C01 [X(C11H23N3O2)] 0.8863361 -0.2350636 -1.3395682 @ -0.000045295 0.000043802 0.000014131 0.000014788 0.000028307 -0.000005098 0.000009276 0.000015837 0.000021874 -0.000039901 -0.000006944 0.000001117 0.000002399 -0.000000866 0.000022911 0.000079072 -0.000047074 -0.000051058 -0.000006099 -0.000009560 0.000004666 -0.000011737 0.000000829 0.000017923 0.000006926 0.000003847 0.000018618 -0.000010005 -0.000040441 0.000007431 0.000010121 0.000005827 -0.000014313 0.000002059 0.000015629 -0.000015749 -0.000003650 0.000000554 -0.000018962 -0.000019043 0.000000922 -0.000012821 -0.000003225 0.000013938 0.000003581 -0.000015933 -0.000009111 -0.000007998 -0.000000260 0.000004617 0.000003110 0.000002217 0.000004871 0.000004233 0.000008659 0.000008136 -0.000006401 -0.000002938 0.000003672 0.000002055 0.000002584 -0.000004614 -0.000005625 -0.000010797 0.000002634 -0.000013566 -0.000004276 0.000000625 0.000003917 0.000009821 -0.000011566 -0.000000818 0.000002639 0.000001132 0.000004979 -0.000001540 0.000002353 0.000003555 -0.000004035 -0.000000661 0.000004348 0.000002019 -0.000003965 0.000002328 -0.000000524 -0.000007396 0.000009599 0.000001561 -0.000002263 -0.000000816 0.000011372 -0.000000468 0.000001023 0.000003144 0.000003985 -0.000001147 0.000005488 -0.000003578 -0.000002190 0.000000240 -0.000010450 0.000007225 -0.000004808 -0.000002844 -0.000000538 0.000000479 0.000000538 0.000000650 0.000002698 -0.000006887 -0.000001283 0.000005015 0.000000576 -0.000002396 0.000001491 0.000006055 0.000001508 206.13659999999993 AuxInfo=1/0/N:12,13,14,15,16,7,8,9,11,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,15.1,16.1/rA:39O1O1NNNC3CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3;s3;s4;s2s4;s5s10;s7;s8;s9;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000285571 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.13659999999993 0 1 AuxInfo=1/0/N:12,13,14,15,16,7,8,9,11,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,15.1,16.1/rA:39O1O1NNNC3CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3;s3;s4;s2s4;s5s10;s7;s8;s9;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26542.inp" -scrdir="/scratch/" chk=000285571-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 000285571 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 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 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| 0.000216 0.000061 0.083060 0.027753 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.590024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1240.8817350110 206 476 206 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 206.13659999999993 AuxInfo=1/0/N:12,13,14,15,16,7,8,9,11,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,15.1,16.1/rA:39O1O1NNNC3CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3;s3;s4;s2s4;s5s10;s7;s8;s9;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.740822 0.000000 2.327732 3.058126 0.000000 2.364175 2.337736 2.437760 0.000000 5.415093 3.515203 5.185596 3.106407 0.000000 1.268381 2.817381 1.373682 1.475353 4.558868 0.000000 2.767297 4.203998 1.486673 3.792869 6.656415 2.440235 0.000000 3.706142 3.064844 1.480103 2.929851 4.889366 2.543007 2.528765 0.000000 2.852114 3.706843 3.599838 1.497692 3.140073 2.485386 4.833167 4.142905 0.000000 3.382376 1.271818 3.132132 1.400399 2.544975 2.480863 4.477327 3.257634 2.545176 0.000000 4.623774 2.434958 4.627532 2.529536 1.483566 3.874491 6.004740 4.601676 2.957456 1.542077 0.000000 3.427053 4.207580 2.513413 4.515296 7.256382 3.248133 1.543233 3.379065 5.728413 4.832578 6.355330 0.000000 4.521848 4.434471 2.515378 3.751062 5.395737 3.466455 3.303246 1.543949 4.563920 4.345507 5.490777 4.494045 0.000000 3.344257 4.814171 3.795685 2.516912 4.068375 3.010808 4.889922 4.241368 1.538827 3.759561 4.271524 6.101155 4.139237 0.000000 5.997051 3.635554 5.163663 3.644613 1.478956 4.922510 6.628961 4.454444 4.024860 3.021306 2.464187 7.247712 4.811935 4.644577 0.000000 6.639401 4.768558 6.634675 4.438032 1.479383 5.910342 8.094880 6.366640 4.185774 3.847745 2.449125 8.653011 6.821982 5.098318 2.455083 0.000000 2.393775 4.847329 2.107223 4.005349 7.040119 2.551581 1.102932 3.375750 4.766259 4.917709 6.390638 2.180906 3.926576 4.697536 7.190401 8.428879 0.000000 3.748503 4.904317 2.103712 4.517696 7.190607 3.295577 1.105593 2.578363 5.521809 5.198508 6.702391 2.194429 2.943583 5.347499 6.968488 8.658736 1.790637 0.000000 3.956308 2.331834 2.115812 2.526849 3.932859 2.695592 3.406738 1.097758 3.799293 2.479257 3.675471 4.048955 2.191299 4.161631 3.436278 5.395788 4.203619 3.631108 0.000000 4.379654 3.380943 2.096678 3.841315 5.683330 3.318264 2.614631 1.106357 5.160084 3.926504 5.284389 3.064652 2.187959 5.334530 5.123914 7.141486 3.654967 2.478833 1.760275 0.000000 2.600847 4.149355 4.041781 2.125226 3.917362 2.733195 5.067221 4.871551 1.106050 3.083471 3.464696 5.834717 5.411357 2.180558 4.970832 4.781646 4.818409 5.886922 4.618313 5.822344 0.000000 3.880289 3.887645 4.419941 2.099248 2.290097 3.400839 5.758441 4.700396 1.100229 2.619163 2.426609 6.586713 5.087837 2.163581 3.388921 3.151378 5.795233 6.408073 4.132670 5.702573 1.813417 0.000000 5.353809 2.451813 5.185901 3.397229 2.170062 4.583495 6.495344 5.041964 4.034262 2.119515 1.115191 6.622710 6.069792 5.352065 2.765737 2.805659 6.995511 7.186051 4.049414 5.532996 4.473376 3.539793 0.000000 4.588796 3.129532 5.120926 2.830365 2.110470 4.121274 6.418958 5.361200 2.855648 2.174724 1.108077 6.750507 6.244243 4.308477 3.404750 2.611326 6.642580 7.221542 4.545335 6.092459 3.037902 2.283622 1.794039 0.000000 4.145267 3.909428 2.779108 4.714309 7.127827 3.679786 2.201434 3.179188 6.078451 4.757024 6.240092 1.104697 4.416969 6.533968 6.947269 8.525167 3.107356 2.571192 3.735139 2.563178 6.319277 6.812450 6.354922 6.776101 0.000000 2.990751 3.906561 2.793066 4.259526 7.019237 3.054430 2.183736 3.868198 5.423010 4.502705 5.959022 1.102696 5.118434 6.015348 7.209993 8.337301 2.507035 3.104640 4.323737 3.729751 5.360397 6.267732 6.203274 6.210026 1.788239 0.000000 4.196381 5.301163 3.464336 5.549771 8.349975 4.207559 2.186770 4.300081 6.684162 5.929136 7.450249 1.105591 5.235467 6.949226 8.329858 9.748326 2.534766 2.525262 5.067522 3.892601 6.723548 7.592732 7.714197 7.811044 1.792244 1.791672 0.000000 4.729243 5.235650 2.789079 4.480297 6.430631 3.874348 3.070846 2.205460 5.233588 5.211215 6.453631 4.355518 1.105310 4.647123 5.909790 7.860744 3.591667 2.410243 3.115821 2.564325 5.963446 5.893904 7.049943 7.138253 4.403467 5.124973 4.895223 0.000000 4.348368 4.609304 2.809424 3.405708 4.916911 3.357403 3.786976 2.192854 3.884335 4.207167 5.190332 5.110654 1.104073 3.225212 4.485105 6.282016 4.172219 3.607633 2.547602 3.106924 4.787301 4.370635 5.928063 5.849102 5.182898 5.583431 5.892175 1.788372 0.000000 5.546712 4.861436 3.462746 4.498143 5.586903 4.420342 4.238513 2.186105 5.322876 4.855545 5.843827 5.267791 1.105865 4.928534 4.727066 6.953625 4.960321 3.775834 2.531521 2.514443 6.257568 5.675530 6.310274 6.715172 4.996798 5.940382 5.994091 1.787143 1.792028 0.000000 4.047069 4.859315 3.864111 2.798291 3.838011 3.406879 5.056403 3.915455 2.191326 3.862599 4.328152 6.330042 3.539465 1.104773 4.095411 4.923556 5.049660 5.331067 3.782817 5.017718 3.103403 2.493872 5.357993 4.603623 6.619885 6.396608 7.203529 4.158974 2.517094 4.162392 0.000000 2.831768 5.056849 3.377407 2.802378 4.982835 2.711557 4.206090 4.065562 2.198951 4.182925 4.989215 5.509302 3.922499 1.104137 5.461351 6.107091 3.847689 4.635604 4.264664 5.102213 2.542894 3.094340 6.019196 5.037704 6.075263 5.488257 6.246234 4.184779 3.113921 4.862534 1.798792 0.000000 4.131240 5.760679 4.870597 3.463093 4.543122 4.008026 5.891278 5.340495 2.172381 4.624608 4.880932 7.104192 5.144173 1.105136 5.267832 5.314372 5.582658 6.349119 5.233929 6.436020 2.502659 2.508753 5.993304 4.737725 7.591290 6.962158 7.914514 5.603993 4.161014 5.886723 1.789585 1.783569 0.000000 5.354761 3.134593 4.221666 3.103727 2.125592 4.184470 5.662123 3.389043 3.748270 2.651465 2.712875 6.339067 3.737953 4.223599 1.103906 3.407131 6.279515 5.926566 2.399371 4.067396 4.755749 3.404085 3.105855 3.721561 6.030902 6.413298 7.398648 4.838851 3.512889 3.670298 3.609479 4.878148 5.018659 0.000000 6.667855 3.739120 5.726142 4.364863 2.175804 5.574892 7.139152 4.929000 4.933350 3.441225 2.791358 7.563220 5.448392 5.685727 1.117791 2.804529 7.802778 7.478157 3.851104 5.401218 5.802441 4.308501 2.627344 3.783275 7.122527 7.510675 8.646451 6.548379 5.302896 5.247115 5.172812 6.455915 6.340474 1.796997 0.000000 6.733126 4.693387 5.872778 4.404645 2.117829 5.670634 7.333063 5.080716 4.532499 4.008406 3.411378 8.090590 5.124808 4.870196 1.104178 2.672106 7.855313 7.572621 4.157018 5.794169 5.530854 3.819814 3.782830 4.217757 7.815079 8.122284 9.150020 6.205637 4.671394 4.917850 4.161582 5.754794 5.352959 1.786137 1.802819 0.000000 7.300346 5.605379 7.181135 5.069937 2.120817 6.532574 8.660834 6.796580 4.671077 4.654327 3.402275 9.351632 7.020584 5.294879 2.679328 1.104331 8.984541 9.129027 5.859584 7.612732 5.360845 3.611462 3.814843 3.618062 9.226193 9.122449 10.438433 8.059458 6.392395 7.057255 4.964511 6.358484 5.393760 3.666331 3.131051 2.419518 0.000000 7.313460 4.949944 7.204791 5.114257 2.178463 6.550670 8.645942 6.858586 5.084282 4.258448 2.785424 9.047081 7.440084 6.100924 2.800984 1.118400 9.067865 9.218977 5.818264 7.508098 5.633280 4.111361 2.682655 3.023686 8.810941 8.705672 10.151092 8.507607 7.025318 7.486925 5.913405 7.066463 6.386114 3.823604 2.690495 3.114815 1.798963 0.000000 6.529584 5.116529 6.907674 4.546617 2.125760 5.994319 8.320530 6.865864 4.041628 4.096164 2.683115 8.867406 7.369093 5.049670 3.407795 1.105007 8.529387 8.979656 5.964191 7.692221 4.408377 2.986924 3.158502 2.363467 8.853054 8.441494 9.943094 8.351666 6.762342 7.637381 5.094572 6.058887 5.108075 4.232451 3.823630 3.664070 1.787833 1.799086 0.000000 C11H23N3O2 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 0 206.13659999999993 AuxInfo=1/0/N:12,13,14,15,16,7,8,9,11,10,6,5,3,4,2,1/E:(1,2)(4,5)(6,7)/CRV:10.3,11.3,15.1,16.1/rA:39O1O1NNNC3CCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s3s4;s3;s3;s4;s2s4;s5s10;s7;s8;s9;s5;s5;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7996453 0.3137569 0.3041117 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= 10153 NPrTT= 50491 LenC2= 9434 LenP2D= 30439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 2.57D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -746.247032158762 -746.364436857408 -0.117404698646 -746.438198320358 -0.073761462950 -745.886875422343 0.551322898014 -746.664189682005 -0.777314259662 -746.692134908392 -0.027945226388 -746.695046811193 -0.002911902800 -746.695386295414 -0.000339484221 -746.695433793670 -0.000047498256 -746.695436424209 -0.000002630539 -746.695540336182 -0.000103911974 -746.695540506745 -0.000000170563 -746.695540532827 -0.000000026082 -746.695540642994 -0.000000110167 -746.695540673990 -0.000000030996 -746.695540674695 -0.000000000705 -746.695540674705 -0.000000000010 -746.695540674727 -0.000000000021 -746.695540675 18 7.429896092921e+02 -4.222345644189e+03 1.491778759212e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886705. IVT= 148756 IEndB= 148756 NGot= 939524096 MDV= 712072160 LenX= 712072160 LenY= 712029283 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= 21321 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231749271. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 2.09D+02 6.38D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.30D+02 2.11D+00. 117 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 1.61D-01 2.54D-02. 117 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 5.42D-05 5.24D-04. 52 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 4.04D-09 5.56D-06. 3 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 1.84D-13 2.81D-08. 1 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 1.42D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 524 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.487 -3.275 143.107 0.248 -1.242 130.815 237.792 -6.083 276.188 -0.522 -3.307 216.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2846.600S 2018-03-28T21:15:44.000+02:00 -18.73398 -18.72977 -14.03505 -14.03193 -14.00594 -10.01963 -10.00137 -9.93384 -9.93369 -9.92897 -9.92501 -9.92133 -9.91807 -9.89331 -9.88609 -9.88071 -0.96339 -0.93853 -0.85545 -0.85005 -0.83689 -0.69741 -0.68665 -0.67838 -0.66133 -0.64646 -0.59349 -0.57974 -0.56998 -0.55286 -0.53383 -0.47645 -0.45351 -0.44498 -0.43989 -0.43236 -0.41799 -0.40170 -0.39819 -0.38443 -0.38385 -0.37638 -0.37117 -0.35607 -0.35536 -0.35251 -0.34708 -0.34456 -0.33452 -0.33305 -0.33127 -0.32635 -0.32250 -0.31690 -0.31288 -0.30729 -0.30062 -0.29501 -0.22661 -0.20630 -0.20396 -0.19641 -0.17555 -0.04337 -0.01267 0.06145 0.07208 0.08077 0.09266 0.09652 0.09855 0.10196 0.10382 0.10943 0.11328 0.11926 0.12044 0.13108 0.13435 0.14597 0.15003 0.15177 0.15593 0.16160 0.16801 0.17164 0.17709 0.17784 0.17975 0.18085 0.18465 0.18954 0.19543 0.20048 0.20370 0.21046 0.21458 0.22202 0.23506 0.23856 0.24366 0.25756 0.26529 0.26685 0.27748 0.28172 0.28788 0.29802 0.30322 0.30612 0.31262 0.32073 0.32578 0.34245 0.34544 0.35755 0.35882 0.36407 0.37318 0.39014 0.39820 0.40319 0.40865 0.41699 0.42377 0.43725 0.44988 0.46236 0.46998 0.49152 0.49642 0.51613 0.52111 0.53520 0.54451 0.57669 0.62262 0.64005 0.64595 0.67128 0.70271 0.73015 0.76083 0.77526 0.80359 0.81898 0.83335 0.83809 0.84748 0.87077 0.87727 0.89663 0.90225 0.92264 0.92645 0.94678 0.95617 0.96184 0.99242 1.00207 1.01385 1.02880 1.04167 1.05617 1.05940 1.06785 1.08899 1.09630 1.10710 1.11518 1.12283 1.13632 1.14084 1.14888 1.16953 1.17845 1.20508 1.21009 1.22803 1.24677 1.27157 1.31274 1.35226 1.38322 1.42537 1.47621 1.48144 1.54510 1.70439 1.80271 22.42626 22.45610 22.51701 22.53378 22.55127 22.55713 22.59203 22.62563 22.62843 22.64476 22.65771 31.50532 31.50730 31.53584 41.56262 41.60410 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 O O N N N 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 -0.262068 -0.255732 -0.100404 -0.216146 -0.103948 0.248597 -0.335120 -0.347085 -0.347538 0.161425 -0.480079 -0.654015 -0.662195 -0.685732 -0.614431 -0.603595 0.254998 0.201835 0.256802 0.219692 0.245205 0.278008 0.237081 0.236157 0.215139 0.255178 0.210170 0.214243 0.230853 0.217235 0.212815 0.242883 0.217504 0.238537 0.201261 0.221474 0.226584 0.198718 0.225692 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 O O N N N C C C C C C C C C C C -0.262068 -0.255732 -0.100404 -0.216146 -0.103948 0.248597 0.121713 0.129409 0.175675 0.161425 -0.006841 0.026472 0.000137 -0.012531 0.046842 0.047400 0.00000 -8.64641037e-01 -3.95163305e-01 1.31609430e+00 1.70486643e+02 -3.27460786e+00 1.43107004e+02 2.47927769e-01 -1.24183411e+00 1.30814766e+02 -7.0660 -0.0009 -0.0008 -0.0005 5.5679 7.5927 29.8104 37.8386 44.9207 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3705 37.7398 44.8607 56.6347 65.0368 67.4835 74.8228 100.4006 132.6361 151.0172 155.5020 195.3868 211.7701 219.6884 225.8224 228.3487 242.7229 282.7204 292.6436 311.7669 332.2570 347.8648 370.1632 382.5734 415.3701 444.9376 503.8014 509.3440 559.6806 576.1927 628.0227 674.2341 742.0949 765.6608 775.1612 788.0729 826.1931 844.2186 926.5882 947.2182 973.8297 984.4349 1020.6263 1033.0201 1036.1612 1070.2051 1081.0605 1088.3738 1090.3015 1099.0865 1120.1472 1126.6032 1144.8649 1162.9412 1166.3510 1210.2861 1251.3747 1254.1160 1261.5267 1294.9305 1298.0042 1337.6609 1347.9672 1353.5639 1354.5827 1381.2795 1384.5760 1388.0681 1389.1017 1403.4773 1418.9845 1441.0753 1442.7312 1457.0930 1459.8391 1464.4980 1466.3151 1468.3044 1472.2812 1474.1962 1476.2339 1480.1530 1482.4793 1484.3570 1487.1157 1490.2829 1575.5776 1616.5486 2871.2799 2884.3227 2915.5081 2983.0219 2986.6895 2989.2055 3005.0767 3009.9297 3010.7648 3015.5032 3022.0467 3031.3106 3072.8268 3074.3734 3078.8258 3079.3448 3084.1904 3086.2501 3087.5512 3089.0612 3104.3988 3106.2243 3131.0550 2.9792 2.7357 2.7208 3.1393 3.1189 2.6996 3.5561 3.6039 3.6629 4.0791 3.2371 2.6643 1.1166 1.4842 1.2602 1.2185 1.0538 1.8276 2.3657 2.7568 2.6822 2.6611 2.6394 2.4053 2.5599 3.3876 4.4987 3.7494 3.6181 3.8748 6.7799 4.1306 5.7792 1.2213 1.3019 1.2555 4.3303 2.1233 2.3724 2.1468 2.5963 1.8654 2.7035 1.8984 1.8279 2.1038 1.8388 1.8484 1.5285 1.8151 1.6691 2.1087 1.7644 2.2446 2.5241 2.8124 1.8051 1.8505 2.0327 1.3488 1.3643 1.2721 1.3823 1.9566 1.3382 1.3726 1.2235 1.2221 1.2291 2.3296 1.1423 1.1309 1.1284 1.0853 1.0489 1.0598 1.0451 1.0454 1.0551 1.0470 1.0577 1.0736 1.0590 1.0560 1.0558 1.0895 7.8437 7.5415 1.0548 1.0548 1.0655 1.0354 1.0354 1.0357 1.0633 1.0655 1.0922 1.0679 1.0750 1.0756 1.1010 1.0992 1.1005 1.1006 1.0987 1.1008 1.0992 1.0983 1.1026 1.1021 1.0926 0.0015 0.0023 0.0032 0.0059 0.0078 0.0072 0.0117 0.0214 0.0380 0.0548 0.0461 0.0599 0.0295 0.0422 0.0379 0.0374 0.0366 0.0861 0.1194 0.1579 0.1745 0.1897 0.2131 0.2074 0.2602 0.3951 0.6728 0.5731 0.6678 0.7579 1.5755 1.1063 1.8751 0.4218 0.4609 0.4594 1.7415 0.8916 1.2001 1.1349 1.4507 1.0651 1.6592 1.1936 1.1562 1.4197 1.2661 1.2900 1.0705 1.2919 1.2339 1.5769 1.3626 1.7886 2.0231 2.4271 1.6654 1.7148 1.9060 1.3326 1.3543 1.3411 1.4798 2.1121 1.4467 1.5429 1.3819 1.3874 1.3974 2.7036 1.3552 1.3838 1.3838 1.3576 1.3171 1.3393 1.3239 1.3279 1.3475 1.3406 1.3581 1.3858 1.3713 1.3709 1.3757 1.4256 11.4724 11.6114 5.1236 5.1702 5.3363 5.4286 5.4420 5.4527 5.6577 5.6877 5.8330 5.7215 5.7845 5.8230 6.1249 6.1212 6.1460 6.1490 6.1574 6.1776 6.1738 6.1749 6.2606 6.2650 6.3109 0.2500 0.1038 0.8968 1.1361 3.7069 0.8186 3.3653 4.4210 0.5233 0.7736 2.4978 1.2968 0.6617 0.3566 1.2719 1.0606 0.6375 0.5706 0.9037 2.3898 12.9022 11.6750 0.4594 6.6924 1.2827 6.9573 4.4834 1.1280 8.9791 23.9872 1.1546 6.2946 8.3751 11.3909 5.2550 30.6347 24.4035 13.9527 6.2300 7.3078 6.1982 23.6126 12.0123 40.7029 21.1609 14.6117 8.0320 4.1040 1.2770 21.2714 15.5005 38.5334 25.2383 54.1046 15.0344 42.4374 124.9385 33.2956 17.1199 59.5726 14.8358 7.4629 11.6919 104.1335 9.6108 9.0601 2.5575 14.1012 49.5302 69.9358 4.2646 10.6104 12.4353 22.2040 12.8854 4.0089 4.4471 10.6244 10.6995 14.1990 4.0057 18.0096 11.1377 8.9198 10.5990 5.1982 154.7304 355.4785 86.9189 137.3133 77.5461 22.5208 24.9225 25.5954 20.6028 26.3575 23.9368 33.0506 36.0808 36.0802 3.7610 25.1218 30.4337 10.9453 63.2583 58.3912 34.2172 17.4404 6.1170 26.8324 17.3695 8 8 7 7 7 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 -0.02 -0.01 -0.02 0.01 -0.03 0.08 0.00 0.02 0.04 0.00 0.00 0.04 -0.04 -0.01 -0.06 -0.01 0.00 0.02 -0.01 -0.02 -0.05 0.01 0.05 0.09 -0.02 -0.01 0.04 0.01 -0.01 0.04 0.02 0.02 -0.03 -0.11 -0.01 -0.09 0.26 0.03 0.09 0.01 0.00 0.03 -0.11 -0.06 -0.11 -0.02 0.05 -0.10 0.03 -0.03 -0.04 0.03 -0.05 -0.08 -0.06 0.17 0.25 -0.12 -0.01 -0.01 -0.05 -0.01 0.04 -0.01 -0.03 0.07 0.03 0.04 -0.07 0.05 0.04 -0.01 -0.15 0.00 -0.09 -0.14 0.02 -0.05 -0.11 -0.05 -0.15 0.33 -0.07 -0.06 0.38 0.09 0.19 0.25 0.06 0.13 0.06 -0.01 0.04 0.01 0.03 0.00 0.00 -0.02 0.05 -0.12 -0.13 -0.09 -0.14 -0.02 -0.16 -0.13 -0.08 -0.12 -0.05 0.02 -0.12 -0.02 0.10 -0.16 0.04 0.08 -0.06 0.02 -0.04 0.02 0.00 -0.07 0.04 0.00 -0.04 0.02 0.00 -0.03 -0.01 -0.02 0.07 -0.02 0.01 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.05 0.00 0.02 -0.01 -0.05 0.00 -0.05 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