Gaussian 09 GINC-KIMIK2070 CBGUSER 000233734 EM64L-G09RevD.01 19-Dec-2017 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 246.19869999999986 0 1 AuxInfo=1/0/N:16,10,18,9,6,7,20,19,4,17,15,14,5,13,3,12,8,11,2,1/CRV:7.3,8.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,20.1/rA:45O1NCCCCCC3CCC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7;s6;s1s2;s8;s12;s11s13;s8;s9;s12;s13;s15;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22155.inp" -scrdir="/scratch/" chk=000233734.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233734 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 16 14 12 12 12 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 15.9949146 14.0030740 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 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 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 18 19 19 20 11 5 8 11 4 5 6 21 7 22 23 24 25 10 26 27 9 28 29 12 15 16 30 31 32 33 34 14 13 17 14 18 35 19 36 37 38 39 20 40 41 42 43 20 44 45 1.2198 1.4945 1.4058 1.4434 1.5418 1.5482 1.5434 1.1177 1.5335 1.107 1.1101 1.1116 1.1194 1.5261 1.1104 1.1073 1.5352 1.107 1.1075 1.4241 1.4258 1.5271 1.1081 1.1076 1.0962 1.0958 1.0969 1.4525 1.4556 1.4168 1.3572 1.4931 1.0909 1.3797 1.0897 1.0957 1.0957 1.0958 1.3816 1.0911 1.1003 1.1001 1.1003 1.4123 1.091 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 8 4 4 4 5 5 6 3 3 3 7 7 22 2 2 2 3 3 24 3 3 3 10 10 26 4 4 4 9 9 28 2 2 12 7 7 7 16 16 30 6 6 6 32 32 33 1 1 2 8 8 13 12 12 14 11 11 13 8 8 19 9 9 9 37 37 38 12 12 20 13 13 13 41 41 42 15 15 20 17 17 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 8 11 11 5 6 21 6 21 21 7 22 23 22 23 23 3 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 15 15 16 30 31 30 31 31 32 33 34 33 34 34 2 14 14 13 17 17 14 18 18 13 35 35 19 36 36 37 38 39 38 39 39 20 40 40 41 42 43 42 43 43 20 44 44 19 45 45 120.9079 117.1562 121.9121 110.4498 110.4105 108.5822 109.6741 108.8856 108.7966 112.2013 110.1314 109.7719 110.2945 109.6217 104.5425 112.3867 109.1101 107.8954 110.9505 109.9447 106.3267 113.2971 108.7674 110.0339 109.1454 110.0292 105.2412 111.3366 109.9368 110.1072 109.7433 109.7955 105.7714 119.6925 121.0115 119.2925 111.7497 109.8025 109.886 109.7735 109.7772 105.6724 111.6383 112.0213 110.8928 107.8154 107.1616 107.0627 117.8778 126.0101 116.1113 119.3785 118.5915 122.03 119.7282 119.728 120.5438 123.1748 114.2537 122.5713 120.325 119.8675 119.8075 111.6325 111.1216 111.5877 107.4382 107.4285 107.4076 121.4642 119.1107 119.4251 111.4579 112.5433 111.4703 106.6611 107.7344 106.6681 120.6862 120.1085 119.2052 119.6403 120.7705 119.5892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 8 8 8 11 11 11 5 5 11 11 5 5 8 8 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 15 15 2 2 12 12 7 7 7 30 30 30 31 31 31 1 1 2 2 8 8 17 17 8 8 13 13 12 12 18 18 12 12 12 14 14 14 8 8 36 36 12 12 40 40 15 15 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 5 5 5 5 5 5 8 8 8 8 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 24 25 3 24 25 12 15 12 15 1 14 1 14 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 32 33 34 32 33 34 32 33 34 16 30 31 16 30 31 16 30 31 13 17 13 17 19 36 19 36 37 38 39 37 38 39 37 38 39 13 35 13 35 14 18 14 18 20 40 20 40 11 35 11 35 41 42 43 41 42 43 20 44 20 44 19 45 19 45 17 45 17 45 -78.413 45.0896 160.2094 99.8471 -136.6504 -21.5305 178.7238 -1.9544 0.5476 179.8694 1.5845 -178.7264 179.8258 -0.4851 163.2283 -73.5007 41.0791 -75.296 47.975 162.5548 43.9001 167.1711 -78.2491 -77.1957 160.3356 43.0029 160.8935 38.4248 -78.9078 41.9486 -80.5201 162.1473 165.1032 43.5393 -71.2592 -72.9626 165.4736 50.675 46.0372 -75.5267 169.6748 178.6803 -59.4851 56.6623 55.501 177.3356 -66.517 -59.0851 62.7495 178.8969 -57.5073 63.5234 -176.9272 63.8443 -175.1249 -55.5756 178.8525 -60.1168 59.4326 179.6947 57.6369 -58.1844 57.7478 -64.31 179.8687 -58.107 179.8352 64.0138 -0.4277 179.4947 -179.7613 0.1612 -179.4272 0.5788 -0.1026 179.9033 60.1312 -179.9481 -60.0963 -177.7943 -57.8736 61.9782 -62.0521 57.8686 177.7204 179.9948 -0.1481 0.3345 -179.8084 0.278 -179.751 -179.6416 0.3293 -0.0871 179.9508 179.8331 -0.1289 -0.2408 179.9138 179.7885 -0.0569 -60.4191 179.7983 59.9981 119.5516 -0.231 -120.0312 -0.0343 179.9783 179.9597 -0.0277 -0.0485 179.9867 179.9134 -0.0513 0.1108 -179.924 -179.9017 0.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 270 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 12993 LenP2D= 40977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.18D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00238 0.00257 0.00304 0.00355 0.00406 0.00413 0.00856 0.01009 0.01067 0.01358 0.01505 0.01645 0.01671 0.01911 0.01993 0.02008 0.02061 0.02117 0.02127 0.02158 0.02225 0.02579 0.03304 0.03452 0.03476 0.03480 0.03590 0.04353 0.04580 0.04717 0.04751 0.04784 0.04807 0.04870 0.05128 0.05403 0.05483 0.05555 0.05559 0.05728 0.07215 0.07275 0.08376 0.08395 0.08606 0.08680 0.09632 0.12198 0.12248 0.12346 0.12522 0.13325 0.14529 0.15295 0.15919 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16016 0.16034 0.16073 0.16213 0.18480 0.20941 0.21814 0.21904 0.21994 0.22408 0.22548 0.22773 0.23728 0.24384 0.24463 0.24893 0.24983 0.25750 0.27209 0.27892 0.28820 0.29016 0.29499 0.29680 0.30308 0.30957 0.31747 0.32058 0.32360 0.32524 0.32710 0.32803 0.32807 0.32856 0.32895 0.32908 0.32970 0.33008 0.33115 0.33644 0.33652 0.33672 0.33984 0.34080 0.34125 0.34155 0.34160 0.34203 0.34639 0.34671 0.34694 0.34970 0.35148 0.35654 0.36806 0.37231 0.39184 0.40121 0.41889 0.43228 0.44918 0.47290 0.48263 0.52118 0.75681 RFO step: Lambda=-2.56920565D-08. 1 2 3 0.00118944 0.00000118 0.00000000 0.00000100 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.40909 2.81143 2.66025 2.70793 2.93426 2.94061 2.93963 2.09975 2.92173 2.09731 2.09205 2.08749 2.08651 2.92164 2.09108 2.09748 2.92200 2.09888 2.09682 2.72366 2.69616 2.91773 2.09553 2.09582 2.09162 2.09079 2.08896 2.75929 2.75982 2.69155 2.60562 2.86284 2.06698 2.65380 2.06276 2.09125 2.08933 2.09122 2.65139 2.06850 2.09075 2.08251 2.09076 2.68067 2.07044 2.06844 2.11181 2.03503 2.13593 1.93937 1.95244 1.88260 1.90412 1.90051 1.88323 1.99087 1.90229 1.91011 1.91535 1.89518 1.84435 1.99790 1.89312 1.84318 1.93690 1.89938 1.88842 2.00130 1.89714 1.90010 1.89318 1.91465 1.85155 1.96895 1.90655 1.92733 1.90507 1.89777 1.85456 2.09335 2.11427 2.07552 1.97109 1.90495 1.90445 1.91397 1.91302 1.85257 1.93477 1.95983 1.93695 1.88332 1.87746 1.86797 2.10993 2.15068 2.02257 2.08023 2.07486 2.12806 2.07285 2.10394 2.10636 2.16095 2.00199 2.12025 2.10654 2.10138 2.07526 1.93691 1.94668 1.93713 1.88114 1.87783 1.88137 2.12308 2.07499 2.08510 1.94430 1.93337 1.94448 1.88376 1.87076 1.88437 2.10697 2.08144 2.09477 2.07934 2.10291 2.10093 -1.34141 0.83185 2.85286 1.83060 -2.27933 -0.25832 -3.14130 -0.01039 -0.03192 3.09899 -0.00031 -3.14087 -3.11103 0.03159 2.86206 -1.27396 0.73521 -1.28827 0.85890 2.86807 0.78015 2.92731 -1.34670 -1.18296 2.95038 0.87425 2.93957 0.78972 -1.28640 0.88821 -1.26164 2.94542 2.83081 0.70908 -1.30045 -1.29947 2.86199 0.85246 0.76277 -1.35896 2.91469 3.13906 -1.02208 1.01146 0.99901 3.12106 -1.12859 -1.00907 1.11297 -3.13668 -1.02606 1.08196 -3.11130 1.09784 -3.07733 -0.98741 3.11302 -1.06216 1.02777 3.14156 1.00784 -1.00949 1.01867 -1.11504 -3.13238 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0.00001 -0.00006 0.00000 0.00001 0.00019 -0.00018 -0.00002 0.00000 0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00005 -0.00004 0.00003 -0.00007 0.00002 0.00002 0.00009 0.00002 0.00000 0.00001 -0.00020 0.00007 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00007 -0.00004 0.00004 -0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00007 -0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00000 -0.00004 0.00004 0.00004 0.00003 -0.00006 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00009 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00006 -0.00002 0.00006 0.00000 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00016 -0.00006 0.00003 0.00016 0.00025 0.00035 0.00013 0.00022 -0.00021 -0.00011 -0.00019 -0.00009 0.00012 0.00023 0.00103 0.00094 0.00096 0.00102 0.00092 0.00094 0.00102 0.00093 0.00095 0.00035 0.00025 0.00028 0.00033 0.00022 0.00025 0.00033 0.00023 0.00026 0.00034 0.00034 0.00028 0.00034 0.00034 0.00028 0.00035 0.00035 0.00029 0.00091 0.00092 0.00097 0.00098 0.00100 0.00105 0.00098 0.00100 0.00105 -0.00055 -0.00057 -0.00059 -0.00055 -0.00057 -0.00058 -0.00047 -0.00049 -0.00051 0.00059 0.00059 0.00057 0.00056 0.00056 0.00053 0.00053 0.00053 0.00051 0.00008 0.00009 -0.00001 0.00000 -0.00007 -0.00008 0.00002 0.00002 0.00009 0.00010 0.00012 0.00009 0.00010 0.00011 0.00012 0.00013 0.00015 -0.00003 0.00000 -0.00014 -0.00011 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00001 -0.00003 0.00003 0.00000 0.00006 0.00003 0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00007 -0.00005 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00001 0.00005 0.00005 0.00001 -0.00002 -0.00006 2.40910 2.81145 2.66032 2.70782 2.93425 2.94066 2.93958 2.09976 2.92170 2.09734 2.09205 2.08748 2.08651 2.92161 2.09106 2.09750 2.92201 2.09890 2.09682 2.72366 2.69620 2.91775 2.09553 2.09583 2.09163 2.09082 2.08898 2.75931 2.75982 2.69153 2.60559 2.86284 2.06700 2.65383 2.06273 2.09127 2.08934 2.09125 2.65140 2.06851 2.09075 2.08251 2.09077 2.68061 2.07044 2.06845 2.11200 2.03485 2.13591 1.93937 1.95248 1.88258 1.90409 1.90053 1.88323 1.99092 1.90225 1.91014 1.91528 1.89519 1.84437 1.99800 1.89314 1.84318 1.93692 1.89918 1.88849 2.00128 1.89715 1.90006 1.89318 1.91463 1.85162 1.96892 1.90659 1.92732 1.90508 1.89775 1.85458 2.09332 2.11434 2.07548 1.97107 1.90495 1.90444 1.91398 1.91301 1.85259 1.93475 1.95983 1.93694 1.88331 1.87751 1.86797 2.10994 2.15063 2.02261 2.08026 2.07489 2.12800 2.07282 2.10396 2.10638 2.16095 2.00198 2.12025 2.10655 2.10146 2.07517 1.93687 1.94667 1.93712 1.88117 1.87783 1.88139 2.12308 2.07499 2.08510 1.94425 1.93331 1.94446 1.88383 1.87076 1.88443 2.10697 2.08145 2.09476 2.07934 2.10291 2.10093 -1.34156 0.83179 2.85289 1.83076 -2.27907 -0.25797 -3.14117 -0.01017 -0.03212 3.09888 -0.00050 -3.14096 -3.11091 0.03182 2.86309 -1.27302 0.73617 -1.28725 0.85982 2.86902 0.78117 2.92824 -1.34575 -1.18261 2.95062 0.87453 2.93990 0.78995 -1.28615 0.88855 -1.26141 2.94568 2.83115 0.70942 -1.30017 -1.29913 2.86233 0.85274 0.76312 -1.35861 2.91498 3.13997 -1.02115 1.01243 1.00000 3.12206 -1.12754 -1.00809 1.11397 -3.13563 -1.02661 1.08139 -3.11189 1.09729 -3.07790 -0.98799 3.11254 -1.06265 1.02726 -3.14104 1.00843 -1.00893 1.01923 -1.11449 -3.13185 -0.99691 -3.13062 1.13521 0.00902 3.14135 -3.12221 0.01011 -3.13567 0.00494 -0.00456 3.13604 1.04409 -3.14132 -1.04311 -3.11045 -1.01268 1.08554 -1.08320 1.01457 3.11279 3.13333 -0.00862 -0.00943 3.13181 0.01235 -3.13717 -3.11969 0.01398 -0.00696 3.13986 3.12510 -0.01126 -0.01196 3.13001 3.13757 -0.00364 -1.04631 3.13977 1.04176 2.08720 -0.00990 -2.10791 -0.00448 3.13818 3.13809 -0.00244 -0.00197 -3.13997 3.13437 -0.00364 0.00778 -3.13740 -3.13489 0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.005776 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.339193e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 18 19 19 20 11 5 8 11 4 5 6 21 7 22 23 24 25 10 26 27 9 28 29 12 15 16 30 31 32 33 34 14 13 17 14 18 35 19 36 37 38 39 20 40 41 42 43 20 44 45 1.2748 1.4877 1.4077 1.433 1.5527 1.5561 1.5556 1.1111 1.5461 1.1098 1.1071 1.1047 1.1041 1.5461 1.1066 1.1099 1.5463 1.1107 1.1096 1.4413 1.4267 1.544 1.1089 1.1091 1.1068 1.1064 1.1054 1.4602 1.4604 1.4243 1.3788 1.515 1.0938 1.4043 1.0916 1.1066 1.1056 1.1066 1.4031 1.0946 1.1064 1.102 1.1064 1.4185 1.0956 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 8 4 4 4 5 5 6 3 3 3 7 7 22 2 2 2 3 3 24 3 3 3 10 10 26 4 4 4 9 9 28 2 2 12 7 7 7 16 16 30 6 6 6 32 32 33 1 1 2 8 8 13 12 12 14 11 11 13 8 8 19 9 9 9 37 37 38 12 12 20 13 13 13 41 41 42 15 15 20 17 17 19 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 8 11 11 5 6 21 6 21 21 7 22 23 22 23 23 3 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 15 15 16 30 31 30 31 31 32 33 34 33 34 34 2 14 14 13 17 17 14 18 18 13 35 35 19 36 36 37 38 39 38 39 39 20 40 40 41 42 43 42 43 43 20 44 44 19 45 45 120.9978 116.5985 122.3797 111.1179 111.8665 107.8653 109.098 108.8909 107.9011 114.0684 108.9935 109.4413 109.7417 108.5857 105.6733 114.4715 108.4679 105.6063 110.9764 108.8265 108.1985 114.6658 108.6982 108.868 108.471 109.7012 106.0859 112.8127 109.2374 110.4281 109.1522 108.7343 106.2582 119.9401 121.1385 118.9187 112.9352 109.1456 109.1169 109.6623 109.6079 106.1442 110.8542 112.2903 110.9793 107.9062 107.5707 107.027 120.8904 123.2248 115.8848 119.1882 118.8808 121.9287 118.7658 120.5471 120.6855 123.8132 114.7054 121.4814 120.6959 120.4004 118.9037 110.9765 111.5366 110.9892 107.7814 107.5916 107.7944 121.6434 118.8883 119.4676 111.3999 110.7738 111.4102 107.9317 107.1866 107.9662 120.7207 119.2579 120.0214 119.1374 120.4879 120.3745 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 8 8 8 11 11 11 5 5 11 11 5 5 8 8 5 5 5 6 6 6 21 21 21 4 4 4 6 6 6 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 2 2 15 15 2 2 12 12 7 7 7 30 30 30 31 31 31 1 1 2 2 8 8 17 17 8 8 13 13 12 12 18 18 12 12 12 14 14 14 8 8 36 36 12 12 40 40 15 15 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 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 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 5 5 5 5 5 5 8 8 8 8 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 24 25 3 24 25 12 15 12 15 1 14 1 14 7 22 23 7 22 23 7 22 23 2 24 25 2 24 25 2 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 32 33 34 32 33 34 32 33 34 16 30 31 16 30 31 16 30 31 13 17 13 17 19 36 19 36 37 38 39 37 38 39 37 38 39 13 35 13 35 14 18 14 18 20 40 20 40 11 35 11 35 41 42 43 41 42 43 20 44 20 44 19 45 19 45 17 45 17 -76.8569 47.6615 163.4567 104.8859 -130.5957 -14.8004 -179.9833 -0.5956 -1.8286 177.5591 -0.0177 -179.9587 -178.2487 1.8102 163.9839 -72.9926 42.1247 -73.8125 49.2111 164.3284 44.6991 167.7227 -77.1601 -67.7786 169.0441 50.0908 168.4251 45.2478 -73.7055 50.8908 -72.2864 168.7602 162.1938 40.6275 -74.51 -74.4541 163.9797 48.8422 43.7034 -77.8628 166.9997 179.855 -58.5606 57.9522 57.2393 178.8236 -64.6636 -57.8157 63.7687 -179.7185 -58.7887 61.9915 -178.2644 62.9015 -176.3183 -56.5741 178.3627 -60.857 58.8871 -180.0021 57.7452 -57.8397 58.3654 -63.8873 -179.4723 -57.149 -179.4016 65.0134 0.512 179.9806 -178.8893 0.5793 -179.6565 0.2871 -0.2626 179.681 59.8166 -179.9904 -59.7722 -178.2209 -58.0278 62.1903 -62.07 58.123 178.3412 179.5282 -0.4936 -0.5323 179.4459 0.7073 -179.7453 -178.7445 0.803 -0.3989 179.903 179.0545 -0.6437 -0.6868 179.3364 179.7664 -0.2104 -59.9496 179.8958 59.6906 119.5891 -0.5655 -120.7706 -0.2537 179.8033 179.8018 -0.1412 -0.1113 -179.9082 179.5852 -0.2117 0.4428 -179.7601 -179.6146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:16,10,18,9,6,7,20,19,4,17,15,14,5,13,3,12,8,11,2,1/CRV:7.3,8.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,20.1/rA:45O1NCCCCCC3CCC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7;s6;s1s2;s8;s12;s11s13;s8;s9;s12;s13;s15;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284221 0.000000 3.556203 2.528409 0.000000 3.259317 3.188466 1.541785 0.000000 2.707763 1.494489 1.548201 2.538109 0.000000 4.796640 3.843295 1.543441 2.533592 2.527473 0.000000 4.608869 4.405688 2.552525 1.533473 3.892440 3.184109 0.000000 3.572115 1.405776 3.268840 4.166062 2.523493 4.481007 5.105136 0.000000 5.063009 5.445455 3.913807 2.534098 5.057422 4.529676 1.535237 6.266842 0.000000 5.792468 4.338067 2.564042 3.895496 3.164177 1.526093 4.421829 4.573578 5.872985 0.000000 1.219761 1.443393 3.442540 3.494589 2.507189 4.831992 4.735251 2.490947 5.409618 5.591079 0.000000 4.092117 2.446938 4.535428 5.182437 3.825455 5.846174 6.000931 1.424078 6.994530 5.961151 2.874239 0.000000 3.603753 2.834940 5.110251 5.384192 4.328477 6.551475 6.254944 2.486121 6.973978 6.938844 2.471662 1.455648 0.000000 2.383447 2.457347 4.665165 4.677510 3.818516 6.124192 5.701516 2.827975 6.260238 6.766372 1.452496 2.433151 1.357193 0.000000 4.748889 2.464675 3.373776 4.626770 2.908980 4.200720 5.400707 1.425843 6.761664 3.832439 3.797212 2.459259 3.788374 4.253540 0.000000 6.524945 6.728251 5.087441 3.895461 6.378614 5.540737 2.535059 7.373334 1.527112 6.735207 6.768037 8.027245 8.067816 7.491643 7.739990 0.000000 5.507936 3.729416 5.545556 6.326113 4.965966 6.730595 6.974862 2.442635 8.038008 6.585267 4.290780 1.416806 2.512739 3.736011 2.799729 8.922601 0.000000 4.859351 4.328034 6.554047 6.737635 5.821585 8.011830 7.482510 3.849482 8.071809 8.366094 3.838139 2.550296 1.493150 2.476122 5.009537 9.057409 2.949053 0.000000 5.978725 3.720649 4.639092 5.863852 4.288602 5.369293 6.454659 2.433726 7.818152 4.768357 4.924641 2.819667 4.275179 5.075699 1.379674 8.651073 2.415263 5.192186 0.000000 6.306392 4.226114 5.599213 6.621839 5.160310 6.544626 7.180313 2.820389 8.410468 6.102200 5.133153 2.441245 3.779984 4.874381 2.426300 9.211815 1.381616 4.330430 1.412310 0.000000 4.124037 2.645829 1.117706 2.173627 2.183210 2.177882 2.666090 2.909259 4.133683 2.703867 3.708035 4.085734 4.847309 4.677477 2.815867 5.089898 4.903192 6.213794 3.911479 4.844881 0.000000 3.371095 3.789866 2.185740 1.107020 2.897951 2.686362 2.180512 4.943934 2.751685 4.186497 3.936797 6.004239 6.108505 5.234598 5.417156 4.182987 7.218261 7.477883 6.720156 7.531740 3.089301 0.000000 2.452306 2.784526 2.183462 1.110142 2.637033 3.478094 2.174235 3.839035 2.770812 4.730347 2.690114 4.629527 4.576835 3.754760 4.620381 4.188499 5.868847 5.865463 5.838131 6.385293 2.632824 1.753591 0.000000 3.615530 2.134715 2.205313 3.487293 1.111633 2.627482 4.739508 2.725480 6.008305 2.739162 3.324290 4.100731 4.834839 4.517120 2.665911 7.267765 5.051257 6.303064 3.975409 5.014574 2.675601 3.769168 3.727794 0.000000 2.244231 2.124769 2.198247 2.658077 1.119391 2.938006 4.169559 3.400559 5.092883 3.820631 2.544631 4.557280 4.774691 3.980446 3.960769 6.529859 5.808260 6.238843 5.335001 6.135738 3.097818 2.602559 2.671019 1.785602 0.000000 5.456996 4.679398 2.172107 2.633725 3.473305 1.110424 2.747811 5.294452 4.016581 2.161839 5.558963 6.591865 7.256398 6.812864 5.016073 4.819026 7.443802 8.677407 6.098407 7.245753 2.603891 2.750844 3.717864 3.713129 3.819588 0.000000 4.723057 4.161780 2.186160 2.873704 2.694159 1.107304 3.759448 5.015942 4.885949 2.170858 4.985709 6.391360 6.970168 6.381282 4.869588 6.016694 7.382532 8.456575 6.113033 7.277685 3.095046 2.596050 3.758221 2.734676 2.688734 1.762280 0.000000 4.889903 4.334408 2.798174 2.175940 4.106753 3.631164 1.107016 4.752934 2.175009 4.600259 4.751230 5.507973 5.846551 5.507352 4.997830 2.765162 6.334704 6.981922 5.888509 6.509450 2.453544 3.096192 2.528909 4.916603 4.615322 3.283486 4.414495 0.000000 5.431264 5.039002 2.778742 2.178457 4.271621 2.842719 1.107466 5.673523 2.176015 3.991683 5.567152 6.701383 7.117891 6.621500 5.719272 2.768995 7.591898 8.392861 6.737062 7.617201 2.906582 2.565266 3.095131 4.932359 4.579460 2.070645 3.454639 1.765902 0.000000 4.578646 5.221808 4.208557 2.761664 5.106410 5.116111 2.176561 6.062046 1.108076 6.458560 4.928004 6.605279 6.379349 5.607833 6.766311 2.169060 7.696154 7.369117 7.810829 8.239185 4.399257 3.056078 2.534345 6.150375 5.093008 4.795673 5.446474 2.539701 3.093512 0.000000 5.157462 5.823796 4.198900 2.767141 5.244083 4.593156 2.177289 6.811055 1.107617 6.042744 5.722866 7.631839 7.564715 6.708869 7.318216 2.168764 8.762562 8.720336 8.471302 9.141896 4.669354 2.521355 3.103222 6.167070 5.065366 4.064504 4.705882 3.092990 2.539724 1.765712 0.000000 6.181728 4.488510 2.819824 4.145630 3.595206 2.182777 4.407364 4.440185 5.922732 1.096245 5.806742 5.729957 6.822498 6.828368 3.522631 6.619755 6.175103 8.174561 4.241101 5.566313 2.503674 4.671882 4.926979 3.262166 4.448545 2.541878 3.094277 4.331103 3.983966 6.499236 6.275079 0.000000 5.593079 4.007116 2.871708 4.336414 2.899982 2.187191 5.128694 4.170698 6.570571 1.095803 5.317928 5.564987 6.583172 6.459898 3.375002 7.559984 6.166412 8.006359 4.319777 5.668307 3.060765 4.605325 5.001179 2.130786 3.562584 3.090506 2.534960 5.277525 4.865966 7.028273 6.727860 1.771326 0.000000 6.717028 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AuxInfo=1/0/N:16,10,18,9,6,7,20,19,4,17,15,14,5,13,3,12,8,11,2,1/CRV:7.3,8.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,20.1/rA:45O1NCCCCCC3CCC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7;s6;s1s2;s8;s12;s11s13;s8;s9;s12;s13;s15;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356773 0.000000 3.692579 2.559853 0.000000 3.435086 3.148169 1.552746 0.000000 2.763707 1.487744 1.556105 2.563896 0.000000 4.818280 3.883817 1.555588 2.574899 2.534821 0.000000 4.861103 4.434847 2.599929 1.546111 3.945698 3.251619 0.000000 3.644662 1.407742 3.293817 4.070358 2.520383 4.578931 5.072449 0.000000 5.313654 5.435877 3.975561 2.575887 5.124033 4.628934 1.546256 6.164860 0.000000 5.872820 4.479045 2.611041 3.953400 3.220649 1.546066 4.494084 4.812304 5.971773 0.000000 1.274834 1.432977 3.503551 3.529064 2.485127 4.837479 4.866212 2.489128 5.507417 5.680087 0.000000 4.169706 2.466655 4.595178 5.099544 3.839637 5.969239 5.993970 1.441299 6.881984 6.236483 2.895011 0.000000 3.668020 2.856675 5.195223 5.348308 4.343713 6.652741 6.320225 2.502654 6.932106 7.175810 2.504794 1.460436 0.000000 2.407722 2.452013 4.737574 4.677938 3.805146 6.164839 5.817012 2.827342 6.303723 6.916014 1.460154 2.443801 1.378835 0.000000 4.824717 2.468716 3.367660 4.507014 2.912251 4.333176 5.306691 1.426746 6.613410 4.129497 3.793933 2.470169 3.801890 4.253620 0.000000 6.831783 6.777194 5.175801 3.956538 6.471408 5.657776 2.575953 7.334773 1.543996 6.846841 6.940549 7.994479 8.124756 7.635559 7.630670 0.000000 5.593165 3.755728 5.601287 6.220587 4.987885 6.886170 6.927838 2.467593 7.867401 6.914453 4.318739 1.424309 2.522245 3.757938 2.819183 8.822127 0.000000 4.923012 4.371587 6.665033 6.713641 5.858473 8.144455 7.564735 3.895263 8.022217 8.648391 3.888262 2.583976 1.514951 2.515604 5.054106 9.117053 2.985263 0.000000 6.079141 3.750470 4.656683 5.745273 4.316526 5.543537 6.347653 2.460360 7.632430 5.122546 4.949112 2.841115 4.301345 5.100046 1.404330 8.496314 2.432903 5.246606 0.000000 6.412652 4.265066 5.642740 6.507282 5.193994 6.724303 7.094966 2.857341 8.213944 6.463020 5.172396 2.468614 3.811143 4.912151 2.453521 9.061338 1.403056 4.387937 1.418547 0.000000 4.372711 2.748558 1.111140 2.168926 2.185341 2.171880 2.712990 2.990698 4.185210 2.721682 3.887161 4.236799 5.060371 4.890543 2.775471 5.178185 5.026373 6.463641 3.892939 4.903659 0.000000 3.362893 3.693690 2.182778 1.109848 2.905331 2.724465 2.186653 4.829636 2.804337 4.247032 3.837209 5.875589 5.976606 5.100576 5.332946 4.247034 7.090023 7.346861 6.644631 7.432375 3.077806 0.000000 2.771427 2.706708 2.186530 1.107065 2.666223 3.511287 2.169593 3.645369 2.789566 4.781724 2.764073 4.436891 4.467363 3.744306 4.392405 4.229241 5.632977 5.762728 5.592021 6.133732 2.614316 1.766695 0.000000 3.617001 2.115379 2.207358 3.521441 1.104651 2.672808 4.788543 2.723615 6.080553 2.815896 3.260909 4.105371 4.822906 4.464898 2.698244 7.357681 5.073964 6.314403 4.030185 5.061804 2.617511 3.828493 3.742344 0.000000 2.206795 2.077578 2.179329 2.712543 1.104133 2.872975 4.231788 3.368414 5.196303 3.792606 2.454629 4.531924 4.737043 3.903047 3.955104 6.646275 5.797668 6.218148 5.354215 6.150255 3.084684 2.627720 2.785784 1.789190 0.000000 5.492875 4.714305 2.178985 2.660045 3.475266 1.106553 2.812736 5.383024 4.116393 2.167678 5.577397 6.714273 7.366590 6.868142 5.127917 4.942032 7.597935 8.822499 6.256212 7.417655 2.611794 2.767210 3.737715 3.749189 3.752820 0.000000 4.601111 4.127304 2.183701 2.930108 2.665828 1.109940 3.843009 5.051670 5.016824 2.186158 4.873007 6.431940 6.960820 6.295041 4.981783 6.163288 7.469420 8.468687 6.273620 7.418740 3.078162 2.660504 3.807896 2.781883 2.575959 1.771171 0.000000 5.253060 4.412174 2.835024 2.180751 4.158344 3.671157 1.110682 4.744027 2.179772 4.640132 4.988380 5.557554 6.020452 5.755113 4.860629 2.805266 6.316743 7.188626 5.722142 6.401538 2.496092 3.100239 2.521479 4.928675 4.683602 3.324163 4.468329 0.000000 5.619672 5.105871 2.848575 2.195268 4.342365 2.935545 1.109587 5.728791 2.173520 4.092339 5.684784 6.786169 7.238818 6.746699 5.743675 2.788660 7.665385 8.537662 6.769965 7.671829 2.986731 2.563381 3.096990 5.020234 4.621124 2.165954 3.556160 1.776192 0.000000 4.896597 5.179513 4.254340 2.798582 5.162681 5.200053 2.178369 5.881308 1.108907 6.540816 5.037833 6.395828 6.266704 5.633554 6.525278 2.183069 7.402367 7.235865 7.508548 7.912645 4.425946 3.116555 2.554172 6.197141 5.220445 4.878344 5.565051 2.530476 3.088567 0.000000 5.269926 5.767088 4.252916 2.798936 5.297641 4.701522 2.178112 6.688243 1.109062 6.157277 5.711652 7.475567 7.430983 6.627695 7.196528 2.182483 8.571134 8.564324 8.325521 8.961960 4.712417 2.569368 3.110746 6.256404 5.148145 4.172157 4.852757 3.093252 2.531025 1.773027 0.000000 6.367067 4.696279 2.873534 4.184798 3.678531 2.198587 4.451151 4.750508 5.981903 1.106838 5.995095 6.100692 7.172406 7.094558 3.859089 6.688748 6.596652 8.582560 4.638244 5.995720 2.538689 4.711685 4.961305 3.336241 4.455221 2.535659 3.111016 4.344646 4.055631 6.541986 6.348877 0.000000 5.660027 4.152560 2.919750 4.407673 2.965454 2.216317 5.208591 4.415175 6.680109 1.106397 5.393384 5.833806 6.803891 6.590866 3.696543 7.679387 6.489087 8.267866 4.688991 6.029964 3.060557 4.689820 5.065983 2.218181 3.555238 3.107938 2.563818 5.318410 4.974970 7.120331 6.858111 1.789479 0.000000 6.738233 5.519243 3.562868 4.749658 4.185256 2.199111 5.167631 5.901467 6.575070 1.105428 6.663260 7.329662 8.256338 7.947209 5.189203 7.350508 7.991896 9.736540 6.115721 7.486206 3.754991 4.876735 5.671353 3.740699 4.593037 2.495722 2.531125 5.410110 4.571088 7.260631 6.653331 1.784876 1.778301 0.000000 2.616850 3.417278 5.550213 5.271226 4.641284 6.949362 6.389985 3.919469 6.650976 7.817295 2.159509 3.454684 2.161659 1.093797 5.345913 7.992721 4.674981 2.748186 6.178556 5.909887 5.805766 5.546535 4.272945 5.356172 4.533094 7.606029 6.976234 6.420784 7.360716 5.879681 6.877731 8.057225 7.515580 8.815983 0.000000 4.971199 2.719870 2.824370 4.201408 2.557268 3.473761 4.991785 2.191649 6.419283 3.074012 4.149663 3.466254 4.689736 4.909341 1.091568 7.424183 3.910500 6.032460 2.155343 3.433429 2.290148 4.949133 4.353246 2.121185 3.626119 4.302469 4.153480 4.659621 5.237563 6.509009 6.924398 2.840704 2.636148 4.113896 5.975475 0.000000 7.408197 7.261116 5.337543 4.281189 6.748886 5.514656 2.842775 7.832909 2.198165 6.624595 7.558536 8.631985 8.881047 8.385526 7.974375 1.106644 9.441637 9.959930 8.850786 9.552192 5.363052 4.475121 4.796613 7.540195 6.924614 4.638764 6.015940 3.170271 2.601495 3.109090 2.548495 6.469902 7.556090 6.977011 8.804198 7.626433 0.000000 7.341399 7.550005 6.112352 4.774548 7.317686 6.625451 3.539691 8.161589 2.204464 7.879318 7.542115 8.723622 8.704784 8.152084 8.570192 1.105627 9.581903 9.600003 9.441458 9.922079 6.182159 4.931399 4.915543 8.258289 7.393394 5.920635 7.035773 3.820774 3.806491 2.531221 2.531056 7.768608 8.693867 8.367172 8.379454 8.418187 1.787280 0.000000 7.146375 6.800678 5.338562 4.281142 6.642878 5.948093 2.842617 7.151132 2.198314 6.984471 7.060097 7.708915 7.925717 7.619058 7.369434 1.106628 8.386811 8.835585 8.080761 8.567551 5.110857 4.812987 4.453737 7.490771 6.979350 5.286825 6.607983 2.618798 3.149458 2.550203 3.108844 6.660014 7.796154 7.561771 8.043869 7.248172 1.785927 1.787416 0.000000 6.219557 4.637220 6.591608 7.080825 5.961018 7.926883 7.746608 3.456711 8.559722 8.002519 4.959253 2.175589 2.739972 4.107275 3.913784 9.474833 1.094605 2.596522 3.425430 2.162808 6.031637 7.940294 6.392517 6.098867 6.699089 8.615955 8.491805 7.108793 8.548545 7.991250 9.284490 7.675984 7.578516 9.083064 4.851375 5.005075 10.168491 10.162700 8.994141 0.000000 5.598836 4.890424 7.291615 7.520216 6.356269 8.704694 8.433303 4.258000 8.997063 9.055832 4.539516 2.902732 2.177678 3.248053 5.269560 10.105804 2.965827 1.106376 5.281366 4.294337 7.063741 8.149721 6.631040 6.645660 6.745449 9.460874 9.015375 8.037556 9.357686 8.257719 9.533781 8.987223 8.561994 10.132673 3.512779 6.284185 10.910998 10.633325 9.807727 2.389796 0.000000 4.893270 4.869969 7.155814 7.021882 6.321408 8.643226 7.905651 4.669030 8.187947 9.286955 4.074231 3.499682 2.166516 2.614114 5.939003 9.318748 4.070755 1.102017 6.265161 5.473371 7.085269 7.537005 5.999798 6.871395 6.509416 9.297773 8.868950 7.636359 8.922686 7.321140 8.640694 9.305859 8.928279 10.357944 2.380239 6.853922 10.213208 9.694850 9.116353 3.687760 1.785854 0.000000 5.607967 4.882636 6.939882 6.919265 6.348762 8.453146 7.563902 4.254678 7.967082 8.945514 4.542839 2.901152 2.177814 3.254869 5.274159 8.912213 2.972703 1.106385 5.292859 4.306120 6.595342 7.658080 5.969497 6.844398 6.815265 9.037412 8.894305 7.056728 8.555030 7.151192 8.621972 8.754344 8.658146 10.048396 3.525821 6.288530 9.788573 9.375102 8.512117 2.400144 1.780884 1.786253 0.000000 6.983259 4.628618 5.116326 6.323620 4.939146 5.752852 6.802306 3.447191 8.170449 5.060963 5.914893 3.936720 5.396878 6.167145 2.162528 8.927284 3.427633 6.316401 1.095629 2.183549 4.285489 7.219956 6.326652 4.501265 6.004320 6.411567 6.543699 6.145753 7.073516 8.164260 8.875764 4.441402 4.646255 5.945368 7.251755 2.467408 9.171736 9.924296 8.479208 4.333029 6.303026 7.347974 6.318188 0.000000 7.491415 5.359638 6.647343 7.518453 6.260554 7.668173 8.004052 3.951909 9.113592 7.293179 6.242112 3.459462 4.694076 5.886831 3.444171 9.861323 2.173707 5.017185 2.186462 1.094574 5.842445 8.471968 7.159669 6.075275 7.231071 8.323895 8.404959 7.235725 8.551144 8.812174 9.912132 6.735104 6.864228 8.273640 6.839078 4.332815 10.343076 10.720951 9.285742 2.496887 4.787406 6.119166 4.802474 2.520192 0.000000 0.3994863 0.2078660 0.1802108 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= 241 242 242 242 242 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 12954 LenP2D= 40770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.59D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 241 242 242 242 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -829.303156577677 -829.282062471139 0.021094106538 -829.591990515420 -0.309928044281 -829.629898680747 -0.037908165328 -829.779917373131 -0.150018692384 -829.785981152769 -0.006063779638 -829.788413174200 -0.002432021431 -829.788706602647 -0.000293428448 -829.788724134488 -0.000017531841 -829.788612817484 0.000111317004 -829.788615048421 -0.000002230937 -829.788613782016 0.000001266405 -829.788617724281 -0.000003942266 -829.788618077781 -0.000000353500 -829.788618088870 -0.000000011089 -829.788618089250 -0.000000000379 -829.788618089254 -0.000000000004 -829.788618089284 -0.000000000030 -829.788618089 18 8.261213548460e+02 -5.051332503813e+03 1.833888163971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.29383159e-01 7.48881646e-01 9.05525746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 6 6 6 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 -0.049769377 -0.034975683 -0.047099651 0.004023188 0.002894598 0.002564943 -0.001202084 -0.001758134 -0.004643838 0.007164605 -0.004445651 0.003264205 0.004638723 0.001171901 -0.007605096 -0.005433757 -0.001605645 0.003853898 -0.001177261 -0.002406302 -0.003478988 -0.009855784 0.003855093 -0.006353426 -0.000389117 -0.000583038 0.000210106 -0.002837062 0.006346854 -0.000663279 0.035911498 0.035238926 0.034608593 0.002066779 -0.004831294 -0.000073441 0.008458760 0.006228057 0.008162517 -0.012316576 -0.005609434 -0.010502878 -0.013226669 -0.005559025 -0.010729031 -0.003538569 -0.004680151 0.001237528 0.004653508 -0.012518298 -0.001015632 0.008228754 -0.008892100 0.002408839 0.009070554 0.009515989 0.009215318 0.002804328 0.011894914 0.006096292 -0.001992766 -0.000113054 -0.004286097 -0.001413885 0.002173750 -0.001237595 -0.002057482 0.001762561 0.001908386 0.001228870 -0.004651972 0.001891631 0.004566576 0.000730972 0.009939637 0.002213780 0.000967543 -0.000796529 0.001154761 -0.001122388 -0.002037380 0.001851303 -0.001036408 0.001039025 -0.002372861 -0.000425260 0.000587211 0.001262105 0.000378461 0.000067014 -0.000347497 0.001169808 -0.000879518 0.001748056 -0.000453681 0.006451381 0.004945703 0.001828664 -0.004088868 -0.002971488 0.005000152 -0.001351234 0.001241915 -0.002088773 0.000030253 0.000050810 0.000761144 0.000609317 -0.004069303 0.005827447 0.000143229 -0.004200782 -0.005630573 0.000986454 0.004775012 0.000110833 0.005041729 0.001632114 -0.001488628 0.000485712 0.003832470 0.002262417 0.000385276 -0.002607145 -0.000875401 -0.002083419 0.001286896 0.000928715 0.004175026 -0.000977195 0.003194944 0.000401303 0.003945596 0.001507149 0.003161077 0.049769377 0.009568950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.798873173623 -829.798886810356 -0.000013636733 -829.798886506218 0.000000304138 -829.798886848695 -0.000000342476 -829.798886855892 -0.000000007197 -829.798886857078 -0.000000001186 -829.798886857247 -0.000000000169 -829.798886857228 0.000000000019 -829.798886857 8 8.253947905709e+02 -5.019664963424e+03 1.818437849828e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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 V V V V V V V V V V V V V V V V V V V V -18.723519 -14.050551 -9.993676 -9.964342 -9.936999 -9.927251 -9.926798 -9.918488 -9.916660 -9.914608 -9.911920 -9.908419 -9.904626 -9.901657 -9.893273 -9.887850 -9.882389 -9.881536 -9.878944 -9.875039 -0.940405 -0.872917 -0.787760 -0.755444 -0.736996 -0.701746 -0.686355 -0.679265 -0.669878 -0.654101 -0.628379 -0.587812 -0.581255 -0.566964 -0.549070 -0.530304 -0.512275 -0.505741 -0.490026 -0.475457 -0.446397 -0.423455 -0.417652 -0.413447 -0.408866 -0.402891 -0.390351 -0.384304 -0.379474 -0.375633 -0.370343 -0.364471 -0.362371 -0.348993 -0.346941 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57.392296 57.379518 57.398865 57.395809 57.387510 57.386156 57.393484 57.380503 80.071349 105.841757 8.253947905709D+02 PT5000.400S 2017-12-19T06:50:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C 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 -0.241151 -0.220796 0.034133 -0.426202 -0.525946 -0.411821 -0.365477 0.213861 -0.358135 -0.722888 0.129739 0.205742 0.442218 -0.523991 -0.324191 -0.713664 -0.382027 -0.832635 -0.265010 -0.282351 0.216556 0.194793 0.236967 0.221175 0.265883 0.207288 0.206890 0.190870 0.185209 0.202264 0.198352 0.216674 0.206615 0.225886 0.253771 0.267963 0.211707 0.218765 0.213159 0.246842 0.237751 0.241430 0.237271 0.232757 0.233755 0.00000 -9.92725 -9.92680 -9.91849 -9.91666 -9.91461 -9.91192 -9.90842 -9.90463 -9.90166 -9.89327 -9.88785 -9.88239 -9.88154 -9.87894 -9.87504 -0.94040 -0.87292 -0.78776 -0.75544 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72352 -14.05055 -9.99368 -9.96434 -9.93700 -9.92725 -9.92680 -9.91849 -9.91666 -9.91461 -9.91192 -9.90842 -9.90463 -9.90166 -9.89327 -9.88785 -9.88239 -9.88154 -9.87894 -9.87504 -0.94040 -0.87292 -0.78776 -0.75544 -0.73700 -0.70175 -0.68636 -0.67926 -0.66988 -0.65410 -0.62838 -0.58781 -0.58125 -0.56696 -0.54907 -0.53030 -0.51228 -0.50574 -0.49003 -0.47546 -0.44640 -0.42345 -0.41765 -0.41345 -0.40887 -0.40289 -0.39035 -0.38430 -0.37947 -0.37563 -0.37034 -0.36447 -0.36237 -0.34899 -0.34694 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13251 0.85918 0.96974 0.87059 1.10256 1.24115 1.03356 0.33075 0.41597 0.32164 1.15923 0.83093 0.82259 0.75221 1.01526 0.99622 1.05697 0.19256 0.12845 0.25294 1.17435 0.81406 0.72389 0.56917 0.85190 0.87084 0.88443 0.00927 -0.00107 0.08216 1.17429 0.81415 0.72172 0.65355 0.89582 0.87814 0.88579 0.13778 0.11651 0.12372 1.17430 0.81412 0.72794 0.69803 0.81991 0.89363 0.92711 0.10873 0.18615 0.16855 1.17430 0.81422 0.72303 0.63298 0.88965 0.84940 0.91490 0.16250 0.04967 0.18961 1.17431 0.81422 0.72407 0.61462 0.89425 0.87651 0.88029 0.13552 0.12372 0.12558 1.17436 0.81382 0.76081 0.36423 0.84412 0.92222 0.81138 0.04392 -0.06192 0.11790 1.17431 0.81428 0.72433 0.60836 0.89210 0.87643 0.88139 0.13553 0.13542 0.11147 1.17426 0.81436 0.72384 0.69159 0.90921 0.87757 0.91442 0.23134 0.15289 0.22699 1.17451 0.81399 0.79016 0.23468 0.86724 0.83085 0.80321 0.09619 0.13947 0.12402 1.17428 0.81381 0.74627 0.49281 0.87702 0.89345 0.85749 -0.05116 -0.09990 0.07866 1.17444 0.81387 0.76226 0.36729 0.86099 0.88292 0.82027 0.01019 -0.16364 0.06332 1.17434 0.81396 0.74814 0.58633 0.86201 0.91771 0.85090 0.12811 0.25054 0.15806 1.17431 0.81403 0.74917 0.52839 0.90043 0.89129 0.84496 0.14900 0.10615 0.16663 1.17426 0.81436 0.72482 0.68490 0.90034 0.91581 0.88246 0.20303 0.23005 0.16959 1.17437 0.81398 0.75117 0.57605 0.87756 0.91554 0.82314 0.18259 0.09680 0.16980 1.17418 0.81429 0.72218 0.73892 0.89905 0.90864 0.92878 0.18369 0.21715 0.22782 1.17442 0.81409 0.75430 0.55751 0.86135 0.92013 0.82060 0.05596 0.14187 0.16073 1.17437 0.81413 0.75052 0.53896 0.87675 0.89863 0.84192 0.14268 0.02731 0.20943 0.51689 0.27691 0.51214 0.29302 0.51419 0.26785 0.51606 0.25723 0.50488 0.22638 0.51517 0.27540 0.51350 0.28337 0.51333 0.30130 0.51537 0.30075 0.51389 0.28767 0.51397 0.28833 0.51049 0.27877 0.51305 0.27673 0.51052 0.26548 0.51119 0.23774 0.51785 0.21706 0.51106 0.28090 0.51138 0.27233 0.51104 0.27985 0.51793 0.23832 0.50683 0.25712 0.51060 0.25030 0.50686 0.25748 0.51588 0.25419 0.51570 0.25316 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C 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 -0.277639 -0.207353 0.020983 -0.401456 -0.518465 -0.400260 -0.363082 0.209152 -0.353629 -0.716461 0.125682 0.217269 0.408075 -0.490089 -0.324352 -0.699612 -0.380995 -0.814704 -0.260948 -0.274691 0.206197 0.194845 0.217959 0.226711 0.268734 0.209432 0.203124 0.185374 0.183887 0.198440 0.197699 0.210741 0.210221 0.224001 0.251068 0.265089 0.208037 0.216286 0.209114 0.243745 0.236052 0.239101 0.235661 0.229927 0.231133 0.00000 7.55472596e-01 7.83134280e-01 1.11208214e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9202 1.9905 2.8266 3.9547 -111.4120 -116.6421 -130.7801 -8.3891 3.6649 -5.0488 8.1994 2.9693 -11.1687 -8.3891 3.6649 -5.0488 91.0807 5.3889 17.1400 39.7532 -15.4941 12.3583 32.5507 25.0424 12.7157 13.7988 -5560.8325 -2373.9750 -1433.4066 -18.5806 219.8141 29.4339 27.4579 111.1011 -41.9876 -1295.9226 -1162.9438 -646.2497 28.4368 38.8886 19.9476 0 -829.7988869 7.67E-9 8.028E-6 6.0960278,2.207634,-8.3036618,-6.2370558,2.724792,-3.7536266 C01 [X(C18H25N1O1)] 0.7554726 0.7831343 1.1120821 @ 0.000000847 0.000001506 0.000008024 -0.000006873 -0.000004117 0.000012787 -0.000025645 0.000009355 -0.000015695 0.000010921 -0.000012647 0.000017045 0.000017400 -0.000014231 -0.000028038 -0.000000254 -0.000004079 0.000013101 0.000003810 0.000003949 -0.000006623 0.000010037 -0.000015120 -0.000007365 0.000005041 -0.000011500 -0.000003893 -0.000010451 -0.000009454 -0.000002740 0.000004218 0.000020338 -0.000014972 -0.000003795 0.000009083 0.000001090 0.000007157 0.000003545 0.000002873 -0.000002672 0.000011692 0.000010520 -0.000009658 0.000008176 -0.000000707 -0.000004178 -0.000006669 0.000005882 -0.000003201 0.000000223 -0.000010369 0.000013674 -0.000013950 0.000001355 0.000019813 0.000000275 0.000005164 -0.000018719 0.000015840 -0.000003734 -0.000001442 -0.000004121 0.000001532 -0.000005920 0.000002183 -0.000004474 -0.000004400 -0.000003474 0.000002919 -0.000005220 0.000000405 0.000000049 -0.000012394 -0.000006856 0.000009596 0.000003127 -0.000004769 0.000004600 -0.000001326 -0.000003141 -0.000006475 0.000002301 0.000001047 0.000002818 -0.000003983 -0.000003299 -0.000001569 0.000003328 -0.000000808 0.000004432 0.000002200 -0.000002034 0.000001441 -0.000003556 -0.000003250 -0.000002327 0.000003860 -0.000001513 -0.000003669 -0.000007927 -0.000003105 -0.000008508 0.000004049 -0.000005486 0.000001113 0.000011425 0.000002308 0.000007401 0.000000974 0.000000032 0.000000558 0.000004688 -0.000005249 0.000001253 0.000005260 0.000001216 0.000004182 0.000000945 0.000004285 0.000000607 -0.000000108 0.000011603 0.000002796 -0.000003292 0.000008700 -0.000001100 0.000002879 0.000011214 0.000002186 -0.000002365 0.000003836 -0.000001330 -0.000000576 0.000008062 -0.000001733 246.19869999999986 AuxInfo=1/0/N:16,10,18,9,6,7,20,19,4,17,15,14,5,13,3,12,8,11,2,1/CRV:7.3,8.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,20.1/rA:45O1NCCCCCC3CCC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7;s6;s1s2;s8;s12;s11s13;s8;s9;s12;s13;s15;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000233734 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:16,10,18,9,6,7,20,19,4,17,15,14,5,13,3,12,8,11,2,1/CRV:7.3,8.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,20.1/rA:45O1NCCCCCC3CCC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7;s6;s1s2;s8;s12;s11s13;s8;s9;s12;s13;s15;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22871.inp" -scrdir="/scratch/" chk=000233734-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233734 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 16 14 12 12 12 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 15.9949146 14.0030740 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 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 0 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000039 0.071118 0.020618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.303048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.0334170081 250 580 250 74 74 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:16,10,18,9,6,7,20,19,4,17,15,14,5,13,3,12,8,11,2,1/CRV:7.3,8.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,20.1/rA:45O1NCCCCCC3CCC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7;s6;s1s2;s8;s12;s11s13;s8;s9;s12;s13;s15;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356773 0.000000 3.692579 2.559852 0.000000 3.435087 3.148168 1.552746 0.000000 2.763708 1.487744 1.556105 2.563896 0.000000 4.818281 3.883817 1.555589 2.574900 2.534822 0.000000 4.861103 4.434847 2.599929 1.546111 3.945698 3.251620 0.000000 3.644663 1.407743 3.293817 4.070358 2.520384 4.578932 5.072449 0.000000 5.313654 5.435876 3.975560 2.575887 5.124032 4.628934 1.546256 6.164860 0.000000 5.872820 4.479044 2.611041 3.953400 3.220649 1.546065 4.494085 4.812304 5.971773 0.000000 1.274834 1.432977 3.503551 3.529064 2.485127 4.837480 4.866211 2.489128 5.507416 5.680086 0.000000 4.169706 2.466655 4.595178 5.099544 3.839638 5.969240 5.993970 1.441299 6.881984 6.236483 2.895010 0.000000 3.668020 2.856674 5.195222 5.348307 4.343713 6.652742 6.320225 2.502654 6.932106 7.175810 2.504794 1.460436 0.000000 2.407722 2.452014 4.737574 4.677937 3.805146 6.164840 5.817012 2.827343 6.303723 6.916014 1.460154 2.443802 1.378835 0.000000 4.824717 2.468715 3.367660 4.507014 2.912252 4.333177 5.306691 1.426745 6.613410 4.129497 3.793932 2.470169 3.801889 4.253620 0.000000 6.831784 6.777194 5.175801 3.956538 6.471408 5.657777 2.575953 7.334774 1.543996 6.846842 6.940548 7.994479 8.124755 7.635559 7.630670 0.000000 5.593165 3.755728 5.601286 6.220586 4.987885 6.886170 6.927838 2.467593 7.867401 6.914453 4.318739 1.424309 2.522245 3.757939 2.819183 8.822127 0.000000 4.923012 4.371587 6.665033 6.713641 5.858473 8.144455 7.564735 3.895263 8.022217 8.648390 3.888262 2.583976 1.514951 2.515605 5.054105 9.117053 2.985262 0.000000 6.079141 3.750469 4.656682 5.745272 4.316525 5.543536 6.347652 2.460359 7.632429 5.122545 4.949111 2.841115 4.301345 5.100046 1.404329 8.496314 2.432904 5.246606 0.000000 6.412653 4.265066 5.642740 6.507282 5.193995 6.724304 7.094966 2.857341 8.213943 6.463020 5.172396 2.468614 3.811144 4.912152 2.453522 9.061338 1.403057 4.387937 1.418548 0.000000 4.372712 2.748557 1.111140 2.168926 2.185341 2.171881 2.712990 2.990697 4.185210 2.721681 3.887160 4.236799 5.060370 4.890543 2.775471 5.178186 5.026372 6.463641 3.892938 4.903659 0.000000 3.362894 3.693691 2.182779 1.109849 2.905331 2.724465 2.186653 4.829637 2.804336 4.247032 3.837209 5.875589 5.976606 5.100576 5.332946 4.247034 7.090023 7.346861 6.644631 7.432376 3.077807 0.000000 2.771428 2.706708 2.186530 1.107064 2.666223 3.511287 2.169593 3.645369 2.789566 4.781724 2.764073 4.436892 4.467363 3.744307 4.392405 4.229240 5.632977 5.762728 5.592021 6.133732 2.614316 1.766695 0.000000 3.617002 2.115379 2.207358 3.521441 1.104652 2.672808 4.788543 2.723615 6.080553 2.815896 3.260909 4.105370 4.822905 4.464898 2.698243 7.357682 5.073963 6.314403 4.030184 5.061804 2.617511 3.828493 3.742344 0.000000 2.206795 2.077577 2.179329 2.712544 1.104132 2.872975 4.231788 3.368415 5.196302 3.792606 2.454628 4.531924 4.737043 3.903046 3.955103 6.646276 5.797668 6.218147 5.354214 6.150256 3.084684 2.627720 2.785784 1.789191 0.000000 5.492875 4.714305 2.178985 2.660045 3.475265 1.106553 2.812736 5.383024 4.116393 2.167679 5.577397 6.714273 7.366590 6.868142 5.127917 4.942033 7.597935 8.822499 6.256212 7.417655 2.611794 2.767210 3.737714 3.749189 3.752819 0.000000 4.601111 4.127304 2.183702 2.930109 2.665829 1.109940 3.843009 5.051671 5.016824 2.186159 4.873006 6.431941 6.960820 6.295041 4.981784 6.163288 7.469420 8.468687 6.273620 7.418741 3.078162 2.660503 3.807896 2.781884 2.575959 1.771171 0.000000 5.253061 4.412174 2.835024 2.180750 4.158344 3.671157 1.110681 4.744028 2.179772 4.640132 4.988380 5.557555 6.020452 5.755114 4.860629 2.805266 6.316743 7.188627 5.722141 6.401539 2.496092 3.100239 2.521479 4.928675 4.683601 3.324162 4.468329 0.000000 5.619673 5.105871 2.848576 2.195269 4.342366 2.935546 1.109588 5.728792 2.173520 4.092339 5.684785 6.786170 7.238818 6.746699 5.743676 2.788660 7.665385 8.537663 6.769965 7.671830 2.986732 2.563382 3.096991 5.020235 4.621124 2.165955 3.556160 1.776192 0.000000 4.896597 5.179513 4.254340 2.798582 5.162681 5.200054 2.178369 5.881308 1.108907 6.540817 5.037832 6.395828 6.266703 5.633554 6.525278 2.183069 7.402367 7.235865 7.508548 7.912645 4.425946 3.116555 2.554171 6.197141 5.220444 4.878345 5.565051 2.530477 3.088568 0.000000 5.269926 5.767088 4.252916 2.798937 5.297641 4.701522 2.178113 6.688243 1.109063 6.157277 5.711652 7.475568 7.430983 6.627695 7.196528 2.182484 8.571134 8.564324 8.325521 8.961961 4.712418 2.569367 3.110746 6.256404 5.148145 4.172157 4.852756 3.093252 2.531025 1.773028 0.000000 6.367067 4.696278 2.873534 4.184798 3.678531 2.198587 4.451151 4.750507 5.981902 1.106838 5.995094 6.100691 7.172406 7.094558 3.859089 6.688748 6.596651 8.582560 4.638243 5.995719 2.538688 4.711685 4.961305 3.336241 4.455221 2.535659 3.111016 4.344645 4.055631 6.541986 6.348877 0.000000 5.660027 4.152560 2.919750 4.407674 2.965455 2.216317 5.208591 4.415175 6.680109 1.106397 5.393384 5.833806 6.803891 6.590866 3.696543 7.679388 6.489086 8.267866 4.688990 6.029964 3.060557 4.689821 5.065983 2.218181 3.555238 3.107937 2.563819 5.318410 4.974970 7.120331 6.858111 1.789479 0.000000 6.738233 5.519243 3.562868 4.749658 4.185256 2.199110 5.167631 5.901467 6.575070 1.105429 6.663259 7.329662 8.256338 7.947209 5.189203 7.350508 7.991896 9.736540 6.115721 7.486206 3.754991 4.876735 5.671353 3.740698 4.593037 2.495722 2.531125 5.410110 4.571088 7.260631 6.653331 1.784877 1.778301 0.000000 2.616850 3.417278 5.550212 5.271226 4.641284 6.949363 6.389985 3.919469 6.650975 7.817294 2.159508 3.454684 2.161659 1.093796 5.345912 7.992721 4.674980 2.748186 6.178555 5.909887 5.805765 5.546535 4.272945 5.356172 4.533094 7.606028 6.976233 6.420784 7.360716 5.879680 6.877731 8.057224 7.515579 8.815982 0.000000 4.971200 2.719870 2.824370 4.201408 2.557268 3.473761 4.991785 2.191649 6.419282 3.074012 4.149663 3.466255 4.689736 4.909342 1.091568 7.424183 3.910500 6.032460 2.155342 3.433430 2.290147 4.949133 4.353246 2.121184 3.626119 4.302469 4.153480 4.659621 5.237563 6.509009 6.924399 2.840703 2.636148 4.113896 5.975475 0.000000 7.408198 7.261117 5.337544 4.281189 6.748886 5.514657 2.842776 7.832910 2.198166 6.624596 7.558537 8.631986 8.881048 8.385527 7.974376 1.106644 9.441637 9.959931 8.850786 9.552193 5.363053 4.475121 4.796613 7.540195 6.924614 4.638765 6.015940 3.170272 2.601495 3.109091 2.548495 6.469903 7.556091 6.977012 8.804198 7.626433 0.000000 7.341400 7.550005 6.112353 4.774548 7.317686 6.625451 3.539692 8.161589 2.204464 7.879319 7.542115 8.723622 8.704784 8.152084 8.570193 1.105627 9.581902 9.600004 9.441457 9.922079 6.182160 4.931399 4.915543 8.258289 7.393394 5.920636 7.035773 3.820774 3.806491 2.531221 2.531057 7.768608 8.693868 8.367172 8.379454 8.418187 1.787281 0.000000 7.146375 6.800677 5.338562 4.281141 6.642878 5.948093 2.842616 7.151132 2.198313 6.984471 7.060097 7.708914 7.925717 7.619058 7.369434 1.106628 8.386810 8.835585 8.080760 8.567551 5.110857 4.812987 4.453736 7.490771 6.979349 5.286825 6.607982 2.618798 3.149458 2.550204 3.108844 6.660013 7.796153 7.561771 8.043869 7.248172 1.785927 1.787417 0.000000 6.219557 4.637220 6.591607 7.080824 5.961018 7.926883 7.746607 3.456711 8.559721 8.002518 4.959253 2.175589 2.739972 4.107276 3.913784 9.474833 1.094605 2.596522 3.425430 2.162807 6.031636 7.940295 6.392517 6.098867 6.699089 8.615954 8.491805 7.108793 8.548545 7.991250 9.284490 7.675983 7.578516 9.083063 4.851375 5.005075 10.168491 10.162699 8.994141 0.000000 5.598837 4.890424 7.291615 7.520216 6.356269 8.704695 8.433304 4.258000 8.997063 9.055832 4.539516 2.902732 2.177679 3.248053 5.269560 10.105804 2.965827 1.106376 5.281366 4.294337 7.063741 8.149721 6.631041 6.645660 6.745449 9.460874 9.015376 8.037557 9.357687 8.257719 9.533782 8.987223 8.561994 10.132673 3.512780 6.284185 10.910999 10.633325 9.807727 2.389797 0.000000 4.893269 4.869969 7.155813 7.021881 6.321408 8.643226 7.905651 4.669030 8.187947 9.286954 4.074231 3.499682 2.166516 2.614113 5.939002 9.318748 4.070754 1.102017 6.265161 5.473371 7.085269 7.537005 5.999798 6.871395 6.509416 9.297772 8.868950 7.636359 8.922686 7.321139 8.640694 9.305858 8.928278 10.357944 2.380239 6.853922 10.213208 9.694850 9.116352 3.687760 1.785855 0.000000 5.607967 4.882636 6.939882 6.919264 6.348762 8.453146 7.563902 4.254678 7.967082 8.945514 4.542839 2.901151 2.177814 3.254869 5.274158 8.912213 2.972702 1.106385 5.292858 4.306119 6.595342 7.658080 5.969498 6.844397 6.815264 9.037412 8.894305 7.056728 8.555030 7.151192 8.621972 8.754344 8.658146 10.048396 3.525821 6.288530 9.788574 9.375102 8.512117 2.400144 1.780884 1.786253 0.000000 6.983260 4.628619 5.116326 6.323620 4.939147 5.752853 6.802306 3.447191 8.170449 5.060963 5.914893 3.936720 5.396878 6.167146 2.162528 8.927284 3.427634 6.316401 1.095630 2.183549 4.285489 7.219956 6.326652 4.501265 6.004321 6.411568 6.543700 6.145754 7.073517 8.164260 8.875765 4.441402 4.646255 5.945368 7.251755 2.467408 9.171737 9.924296 8.479208 4.333029 6.303026 7.347974 6.318188 0.000000 7.491416 5.359638 6.647343 7.518453 6.260554 7.668173 8.004052 3.951909 9.113592 7.293179 6.242111 3.459462 4.694076 5.886832 3.444171 9.861323 2.173708 5.017186 2.186462 1.094573 5.842445 8.471968 7.159670 6.075274 7.231071 8.323895 8.404959 7.235726 8.551145 8.812175 9.912133 6.735103 6.864227 8.273640 6.839078 4.332815 10.343077 10.720951 9.285742 2.496887 4.787406 6.119166 4.802474 2.520192 0.000000 C18H25NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:16,10,18,9,6,7,20,19,4,17,15,14,5,13,3,12,8,11,2,1/CRV:7.3,8.3,10.3,11.3,12.3,14.3,16.3,17.3,18.3,20.1/rA:45O1NCCCCCC3CCC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s2;s7;s6;s1s2;s8;s12;s11s13;s8;s9;s12;s13;s15;s17s19;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;s14;s15;s16;s16;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3994863 0.2078660 0.1802108 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= 14535 NPrTT= 72885 LenC2= 12954 LenP2D= 40770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.59D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 241 242 242 242 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -829.327428958263 -829.235358760503 0.092070197760 -829.572948389116 -0.337589628614 -829.648205433845 -0.075257044728 -829.782093277132 -0.133887843287 -829.795239662089 -0.013146384957 -829.798190957674 -0.002951295586 -829.798607607766 -0.000416650092 -829.798637588877 -0.000029981110 -829.798639879015 -0.000002290139 -829.798892007316 -0.000252128300 -829.798896648374 -0.000004641058 -829.798895635404 0.000001012970 -829.798896796738 -0.000001161333 -829.798896832705 -0.000000035968 -829.798896835340 -0.000000002635 -829.798896835561 -0.000000000221 -829.798896835627 -0.000000000065 -829.798896835634 -0.000000000007 -829.798896836 19 8.253947561115e+02 -5.019664917783e+03 1.818437847828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209560 IEndB= 209560 NGot= 402653184 MDV= 402523015 LenX= 402523015 LenY= 402460074 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 4.63D+02 1.43D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.04D+02 1.69D+00. 135 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.69D-01 6.03D-02. 135 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.12D-04 6.34D-04. 64 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.43D-08 1.41D-05. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.57D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.05D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 610 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.950 -6.223 220.475 40.004 30.282 179.521 375.235 7.442 423.375 131.665 119.068 374.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6283.200S 2017-12-19T07:17:00.000+01:00 -18.72352 -14.05055 -9.99368 -9.96434 -9.93700 -9.92725 -9.92680 -9.91849 -9.91666 -9.91460 -9.91192 -9.90842 -9.90463 -9.90166 -9.89327 -9.88785 -9.88239 -9.88154 -9.87894 -9.87504 -0.94041 -0.87292 -0.78776 -0.75545 -0.73700 -0.70175 -0.68635 -0.67926 -0.66988 -0.65410 -0.62838 -0.58781 -0.58125 -0.56696 -0.54907 -0.53030 -0.51227 -0.50574 -0.49003 -0.47546 -0.44640 -0.42345 -0.41765 -0.41345 -0.40886 -0.40289 -0.39035 -0.38430 -0.37947 -0.37563 -0.37034 -0.36447 -0.36237 -0.34899 -0.34694 -0.34112 -0.33827 -0.33504 -0.32707 -0.32440 -0.31533 -0.31100 -0.30101 -0.29485 -0.28788 -0.28207 -0.27588 -0.27103 -0.26687 -0.26262 -0.25582 -0.21889 -0.19852 -0.19091 -0.08357 -0.04297 -0.02399 0.04179 0.06068 0.08235 0.08389 0.09371 0.09849 0.10209 0.10685 0.11167 0.11288 0.11769 0.11991 0.12744 0.13436 0.13635 0.13829 0.14494 0.14906 0.15321 0.15877 0.16174 0.16431 0.16931 0.17280 0.17957 0.18136 0.18342 0.18765 0.19321 0.19712 0.20241 0.20787 0.20930 0.21590 0.22340 0.22492 0.22750 0.23283 0.23790 0.23885 0.24193 0.25549 0.26496 0.27048 0.27231 0.28029 0.28527 0.28927 0.29126 0.30066 0.30496 0.30926 0.31492 0.32123 0.32258 0.32963 0.33988 0.34314 0.34659 0.34888 0.36147 0.36358 0.36926 0.37571 0.37991 0.38349 0.39214 0.39512 0.39802 0.41019 0.41465 0.41634 0.42222 0.42856 0.43436 0.43947 0.45456 0.46321 0.46879 0.47334 0.48166 0.49013 0.49198 0.50331 0.51169 0.53214 0.54119 0.54530 0.55958 0.57905 0.58251 0.59381 0.59798 0.62644 0.62849 0.63171 0.66514 0.68621 0.69605 0.71604 0.74793 0.76117 0.77832 0.78611 0.82132 0.84090 0.85935 0.87132 0.88409 0.90119 0.90868 0.92073 0.94276 0.94780 0.96566 0.97161 0.98140 0.99275 1.01506 1.01536 1.02774 1.03563 1.05382 1.06364 1.06623 1.08082 1.08263 1.08966 1.10464 1.11028 1.11988 1.12255 1.14738 1.15185 1.16152 1.17830 1.18958 1.19932 1.22163 1.22525 1.23715 1.26220 1.30597 1.31743 1.32611 1.34711 1.37091 1.38333 1.42459 1.47731 1.51669 1.59885 1.76721 22.28746 22.47489 22.48224 22.53733 22.55779 22.57580 22.59667 22.61591 22.62390 22.63017 22.66276 22.66923 22.68171 22.68874 22.70001 22.71272 22.75050 22.78245 31.54057 41.60049 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C 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 -0.277631 -0.207339 0.021075 -0.401451 -0.518584 -0.400436 -0.363058 0.209307 -0.353587 -0.716424 0.125731 0.217193 0.408053 -0.490127 -0.324415 -0.699646 -0.381046 -0.814676 -0.260936 -0.274683 0.206200 0.194843 0.217949 0.226696 0.268775 0.209469 0.203164 0.185383 0.183884 0.198433 0.197696 0.210740 0.210221 0.224000 0.251072 0.265100 0.208038 0.216283 0.209120 0.243748 0.236051 0.239108 0.235658 0.229922 0.231128 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 18 19 20 O N C C C C C C C C C C C C C C C C C C -0.277631 -0.207339 0.227276 0.011342 -0.023113 0.012196 0.006209 0.209307 0.042542 -0.071463 0.125731 0.217193 0.408053 -0.239055 -0.059315 -0.066206 -0.137298 -0.103859 -0.031013 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