Gaussian 09 GINC-KIMIK2031 CBGUSER 000190228 EM64L-G09RevD.01 23-Oct-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 290.2081999999998 0 1 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,15,16,17,12,5,6,18,13,14,11,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.3,17.3,18.3,19.3,21.1/rA:48OOO1NCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s1s3s4;s1;s12;s2;s14;s13s14;s2s13;s15;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s15;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26205.inp" -scrdir="/scratch/" chk=000190228.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 000190228 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 16 16 16 14 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 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 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 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 11 12 14 17 11 5 6 11 7 8 24 9 10 25 26 27 28 29 30 31 32 33 34 35 36 37 13 38 39 16 17 15 16 18 40 41 42 43 19 20 21 44 22 45 23 46 23 47 48 1.4003 1.4582 1.4094 1.4003 1.2167 1.4999 1.5047 1.3855 1.5328 1.5325 1.1283 1.5311 1.5316 1.123 1.0972 1.0958 1.0958 1.0957 1.0951 1.0974 1.0949 1.094 1.103 1.0943 1.1024 1.0945 1.484 1.1084 1.1107 1.4478 1.3715 1.4788 1.3698 1.5077 1.1146 1.1172 1.0718 1.0653 1.4017 1.4037 1.3985 1.0879 1.3963 1.0893 1.3977 1.0889 1.3994 1.0889 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 14 5 5 6 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 26 26 27 5 5 5 29 29 30 6 6 6 32 32 33 6 6 6 35 35 36 1 1 3 1 1 1 13 13 38 12 12 16 2 2 15 14 14 14 18 18 40 13 13 14 2 2 13 15 15 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 17 6 11 11 7 8 24 8 24 24 9 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 4 4 13 38 39 38 39 39 16 17 17 15 16 16 18 40 41 40 41 41 14 42 42 13 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 116.0772 105.8555 119.4855 121.2695 118.834 109.8755 110.5252 107.4593 111.7001 108.4954 108.6606 109.7328 110.5196 106.5938 111.4719 109.207 109.184 111.2776 110.7181 112.5681 107.6287 107.1235 107.2843 110.8734 112.589 111.1261 107.3538 107.4089 107.2433 111.8023 111.2936 111.1421 108.1612 106.9702 107.2476 111.2374 111.1393 111.9266 107.0707 108.0621 107.1753 121.4341 110.2294 128.336 109.6464 101.7555 109.8216 112.3439 112.184 110.5887 124.4915 128.4953 107.0107 113.7966 110.2472 135.9525 111.9622 109.2265 109.9577 111.1678 109.439 104.8478 106.6627 125.478 127.8593 110.2239 113.8436 135.9294 120.2739 119.8797 119.8428 119.8966 120.3569 119.7464 119.9595 119.8619 120.1772 120.264 119.752 119.984 120.2117 119.8443 119.944 119.8252 120.1215 120.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 17 17 14 14 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 4 4 4 8 8 8 24 24 24 4 4 4 7 7 7 24 24 24 4 4 4 10 10 10 25 25 25 4 4 4 9 9 9 25 25 25 1 1 38 38 39 39 12 12 17 17 12 12 16 16 2 2 2 16 16 16 2 2 15 15 14 14 40 40 41 41 15 15 20 20 15 15 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 47 1 1 1 1 1 2 2 2 2 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 12 12 12 14 14 17 17 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 4 13 38 39 15 16 13 43 7 8 24 7 8 24 9 10 25 9 10 25 1 3 1 3 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 17 16 17 16 17 14 42 14 42 2 43 2 43 18 40 41 18 40 41 13 42 13 42 19 20 19 20 19 20 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 10.0919 -170.1419 96.2357 -144.6467 -27.4646 179.434 0.0238 -0.0174 -179.4736 -59.1287 64.5933 -176.9887 128.3156 -107.9624 10.4556 123.4955 -113.1733 5.3583 -63.7669 59.5643 178.0959 -1.4446 178.301 -174.0477 5.6979 -52.9826 -172.637 67.2841 -176.016 64.3296 -55.7493 64.2326 -55.4218 -175.5007 175.9914 -63.7175 56.6102 -61.3455 58.9456 179.2733 58.3086 178.5997 -61.0726 -56.5259 -177.6042 62.9291 -179.2954 59.6263 -59.8404 59.9772 -61.1012 179.4322 177.1933 -63.6023 56.195 -60.4891 58.7153 178.5126 60.2519 179.4562 -60.7465 -167.3715 13.2752 80.2561 -99.0972 -45.0679 135.5789 -179.461 0.5873 0.0097 -179.942 179.4476 -1.2675 0.005 179.2899 119.5439 -116.8835 -2.3407 -61.2521 62.3205 176.8633 -0.0209 179.9293 -179.2446 0.7056 117.9161 -62.7751 -4.5578 174.7511 -119.9026 59.4062 179.1083 -1.0195 -0.2009 179.6714 -179.1875 1.2363 0.1243 -179.4518 0.1049 -179.9661 -179.7681 0.1608 0.0488 -179.9066 179.6236 -0.3318 0.0681 179.9835 -179.8607 0.0547 -0.1451 179.9394 179.8103 -0.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 14108 LenP2D= 43209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.79D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00088 0.00129 0.00165 0.00227 0.00282 0.00355 0.00370 0.00543 0.00654 0.01297 0.01425 0.01508 0.01641 0.01928 0.02056 0.02084 0.02092 0.02099 0.02108 0.02114 0.02117 0.02123 0.02146 0.02261 0.02372 0.03391 0.04135 0.04472 0.04799 0.04977 0.05184 0.05355 0.05431 0.05495 0.05548 0.05593 0.05635 0.05665 0.05699 0.05795 0.05926 0.06110 0.06452 0.06655 0.07018 0.07249 0.10413 0.11548 0.13428 0.13873 0.14085 0.14950 0.15832 0.15894 0.15943 0.15991 0.15999 0.16002 0.16005 0.16006 0.16012 0.16022 0.16025 0.16043 0.16052 0.16082 0.16107 0.16154 0.16516 0.18154 0.18354 0.19190 0.19736 0.21141 0.21299 0.22004 0.22076 0.23277 0.23579 0.23665 0.23958 0.24671 0.25123 0.26297 0.27312 0.28241 0.28938 0.29275 0.29511 0.30079 0.30959 0.31352 0.31665 0.31878 0.32116 0.32408 0.32692 0.32787 0.33452 0.33572 0.33663 0.33963 0.34065 0.34074 0.34127 0.34180 0.34256 0.34276 0.34296 0.34368 0.34403 0.34506 0.34843 0.34939 0.34952 0.34996 0.35075 0.35364 0.36198 0.36999 0.37488 0.37801 0.38816 0.41647 0.41659 0.41917 0.42657 0.45143 0.45486 0.45782 0.46308 0.46459 0.48321 0.49504 0.51044 0.58350 0.77969 RFO step: Lambda=-2.09649502D-08. 1 2 3 0.00208373 0.00000150 0.00000000 0.00000077 0.00000003 0.00000003 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 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 2.69846 2.79526 2.67534 2.66565 2.38626 2.83014 2.83699 2.59991 2.92432 2.92380 2.07991 2.92299 2.92276 2.09000 2.08731 2.08863 2.08936 2.08862 2.08968 2.08642 2.08779 2.08913 2.08249 2.08936 2.08251 2.08773 2.84274 2.08876 2.09004 2.74561 2.61212 2.83763 2.61697 2.89888 2.08754 2.09331 2.05817 2.04965 2.67673 2.68122 2.67297 2.07370 2.66866 2.07170 2.67037 2.07126 2.67420 2.07134 2.07081 2.01488 1.86356 2.07170 2.13971 2.07176 1.94231 1.94416 1.84268 1.95519 1.88903 1.88517 1.95396 1.95412 1.82670 1.95884 1.88107 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3.13984 3.05074 -1.14306 0.96263 -1.01773 1.07166 -3.10584 1.05090 3.14030 -1.03721 -3.02484 0.13156 1.21752 -1.90927 -0.91667 2.23974 -3.13133 0.01127 -0.00201 3.14060 3.13347 -0.02580 0.00437 3.12828 1.54206 -2.60543 -0.59166 -1.57239 0.56330 2.57708 -0.00109 3.13951 3.11485 -0.02774 2.21444 -0.93903 0.08645 -3.06703 -1.94733 1.18238 3.12917 -0.01310 -0.00077 3.14015 -3.12880 0.01891 0.00110 -3.13438 -0.00001 3.14045 -3.14093 -0.00047 -0.00066 3.14138 3.13477 -0.00637 0.00047 3.14114 -3.13999 0.00068 -0.00013 -3.14080 3.14101 0.00034 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00002 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0.00008 0.00016 0.00024 0.00017 -0.00008 -0.00015 0.00007 0.00006 0.00006 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00029 0.00025 0.00028 0.00035 0.00031 0.00034 0.00033 0.00029 0.00031 -0.00010 -0.00005 -0.00005 0.00001 0.00006 0.00006 -0.00007 -0.00002 -0.00002 0.00009 0.00010 0.00007 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00007 -0.00011 -0.00010 -0.00013 -0.00007 -0.00011 -0.00007 0.00002 -0.00004 0.00005 0.00001 0.00009 -0.00002 0.00007 0.00011 0.00014 0.00013 0.00015 0.00018 0.00017 0.00009 0.00000 0.00005 -0.00004 0.00139 0.00127 0.00131 0.00119 0.00137 0.00124 -0.00010 -0.00013 0.00002 -0.00001 0.00008 0.00003 -0.00004 -0.00009 0.00001 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00008 0.00008 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00010 -0.00012 0.00008 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00008 -0.00003 -0.00006 0.00002 0.00010 -0.00008 -0.00003 0.00001 -0.00002 -0.00005 -0.00006 0.00008 0.00001 -0.00003 0.00006 0.00003 0.00005 -0.00006 0.00000 -0.00003 0.00001 -0.00006 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00016 -0.00005 0.00004 -0.00005 -0.00018 0.00009 -0.00010 0.00009 0.00002 0.00015 0.00002 -0.00017 0.00016 0.00000 -0.00002 -0.00004 -0.00006 -0.00006 -0.00002 -0.00001 0.00003 -0.00004 -0.00005 0.00010 -0.00005 0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00035 0.00030 -0.00169 -0.00169 -0.00159 -0.00017 -0.00008 0.00006 -0.00008 -0.00014 -0.00010 -0.00012 -0.00070 -0.00066 -0.00067 -0.00024 -0.00031 -0.00022 0.00030 0.00022 0.00031 0.00006 0.00000 -0.00050 -0.00056 -0.00003 -0.00008 -0.00009 -0.00015 -0.00020 -0.00021 -0.00011 -0.00015 -0.00016 0.00011 0.00006 0.00012 0.00019 0.00014 0.00020 0.00016 0.00011 0.00017 -0.00023 -0.00019 -0.00020 -0.00012 -0.00008 -0.00009 -0.00018 -0.00014 -0.00015 0.00008 0.00010 0.00008 -0.00003 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00079 -0.00093 -0.00080 -0.00094 -0.00075 -0.00089 -0.00015 -0.00020 -0.00003 -0.00008 0.00010 0.00028 -0.00002 0.00016 0.00052 0.00058 0.00050 0.00039 0.00044 0.00037 0.00006 0.00012 0.00019 0.00025 0.00214 0.00197 0.00206 0.00189 0.00219 0.00201 -0.00015 -0.00018 0.00002 -0.00001 0.00014 0.00009 -0.00003 -0.00008 0.00000 -0.00004 0.00003 -0.00001 0.00002 0.00000 0.00007 0.00005 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00004 2.69848 2.79516 2.67522 2.66572 2.38628 2.83012 2.83700 2.59989 2.92432 2.92384 2.07991 2.92300 2.92276 2.09000 2.08731 2.08863 2.08937 2.08862 2.08968 2.08641 2.08780 2.08913 2.08248 2.08936 2.08250 2.08773 2.84278 2.08873 2.09005 2.74563 2.61210 2.83764 2.61698 2.89889 2.08754 2.09333 2.05817 2.04966 2.67674 2.68121 2.67296 2.07371 2.66868 2.07170 2.67039 2.07126 2.67419 2.07134 2.07081 2.01483 1.86359 2.07178 2.13968 2.07170 1.94233 1.94426 1.84261 1.95516 1.88904 1.88515 1.95391 1.95406 1.82678 1.95884 1.88104 1.88128 1.93444 1.91652 1.95428 1.89082 1.88841 1.87735 1.91443 1.95606 1.93305 1.87682 1.88964 1.89178 1.93597 1.91534 1.92807 1.89014 1.89731 1.89612 1.91582 1.92758 1.93598 1.89544 1.89012 1.89800 2.13044 1.94938 2.20333 1.92681 1.84210 1.89599 1.94449 1.94444 1.90668 2.19965 2.22447 1.85899 2.03532 1.90106 2.34656 1.99657 1.89416 1.88787 1.90823 1.91030 1.86192 1.88109 2.20901 2.19308 1.92003 2.03041 2.33263 2.10218 2.10722 2.07373 2.10755 2.08653 2.08910 2.10379 2.08347 2.09591 2.09577 2.09176 2.09565 2.09957 2.09041 2.09320 2.08596 2.09838 2.09885 0.05802 -3.09105 1.94645 -2.23342 -0.19045 -3.11758 0.00363 -0.00500 -3.13245 -1.11022 1.08532 3.12733 2.02540 -2.06224 -0.02023 2.03388 -2.03204 0.00111 -1.10198 1.11529 -3.13476 0.00646 3.14019 -3.14109 -0.00737 -0.98790 -3.07636 1.12258 3.10579 1.01734 -1.06691 1.02930 -1.05916 3.13978 3.07169 -1.12815 0.98690 -1.02307 1.06028 -3.10786 1.05572 3.13907 -1.02907 -0.96513 -3.05295 1.13998 3.10337 1.01555 -1.07471 1.03458 -1.05324 3.13969 3.05081 -1.14295 0.96271 -1.01776 1.07166 -3.10587 1.05088 3.14030 -1.03723 -3.02563 0.13063 1.21672 -1.91021 -0.91741 2.23885 -3.13148 0.01107 -0.00203 3.14052 3.13357 -0.02553 0.00435 3.12843 1.54258 -2.60485 -0.59116 -1.57200 0.56375 2.57745 -0.00102 3.13963 3.11504 -0.02749 2.21658 -0.93707 0.08851 -3.06514 -1.94514 1.18440 3.12901 -0.01328 -0.00075 3.14014 -3.12865 0.01900 0.00108 -3.13445 -0.00002 3.14041 -3.14090 -0.00047 -0.00064 3.14138 3.13484 -0.00632 0.00046 3.14112 -3.13996 0.00069 -0.00014 -3.14079 3.14103 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.006795 0.002084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.936450e-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 R47 R48 R49 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 11 12 14 17 11 5 6 11 7 8 24 9 10 25 26 27 28 29 30 31 32 33 34 35 36 37 13 38 39 16 17 15 16 18 40 41 42 43 19 20 21 44 22 45 23 46 23 47 48 1.428 1.4792 1.4157 1.4106 1.2628 1.4976 1.5013 1.3758 1.5475 1.5472 1.1006 1.5468 1.5467 1.106 1.1046 1.1053 1.1056 1.1053 1.1058 1.1041 1.1048 1.1055 1.102 1.1056 1.102 1.1048 1.5043 1.1053 1.106 1.4529 1.3823 1.5016 1.3848 1.534 1.1047 1.1077 1.0891 1.0846 1.4165 1.4188 1.4145 1.0974 1.4122 1.0963 1.4131 1.0961 1.4151 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 11 14 5 5 6 4 4 4 7 7 8 4 4 4 9 9 10 5 5 5 26 26 27 5 5 5 29 29 30 6 6 6 32 32 33 6 6 6 35 35 36 1 1 3 1 1 1 13 13 38 12 12 16 2 2 15 14 14 14 18 18 40 13 13 14 2 2 13 15 15 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 12 17 6 11 11 7 8 24 8 24 24 9 10 25 10 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 3 4 4 13 38 39 38 39 39 16 17 17 15 16 16 18 40 41 40 41 41 14 42 42 13 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 115.4439 106.7744 118.6997 122.5966 118.7031 111.2861 111.3922 105.5779 112.0243 108.2334 108.0122 111.9538 111.9627 104.6623 112.2331 107.7772 107.7862 110.834 109.8054 111.9751 108.3362 108.1992 107.5635 109.6922 112.0729 110.754 107.5353 108.2681 108.3902 110.9241 109.7409 110.4681 108.2983 108.7073 108.6398 109.7691 110.4428 110.9246 108.5987 108.2952 108.7477 122.0659 111.6936 126.239 110.3889 105.547 108.6301 111.4144 111.4186 109.2394 126.0367 127.4478 106.5112 116.6067 108.9215 134.4575 114.3859 108.5275 108.168 109.3357 109.4557 106.6831 107.78 126.5674 125.6526 110.0121 116.3369 133.6442 120.4492 120.7305 118.8169 120.7531 119.5497 119.6971 120.5378 119.3736 120.0877 120.0785 119.8487 120.0727 120.296 119.7725 119.9315 119.5176 120.228 120.2544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 17 17 14 14 6 6 6 11 11 11 5 5 5 11 11 11 5 5 6 6 4 4 4 8 8 8 24 24 24 4 4 4 7 7 7 24 24 24 4 4 4 10 10 10 25 25 25 4 4 4 9 9 9 25 25 25 1 1 38 38 39 39 12 12 17 17 12 12 16 16 2 2 2 16 16 16 2 2 15 15 14 14 40 40 41 41 15 15 20 20 15 15 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 1 1 1 1 1 2 2 2 2 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 12 12 12 14 14 17 17 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 4 13 38 39 15 16 13 43 7 8 24 7 8 24 9 10 25 9 10 25 1 3 1 3 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 17 16 17 16 17 14 42 14 42 2 43 2 43 18 40 41 18 40 41 13 42 13 42 19 20 19 20 19 20 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 3.3044 -177.1214 111.6199 -127.8687 -10.821 -178.6143 0.2123 -0.2899 -179.4716 -63.6029 62.1901 179.1893 116.0872 -118.1198 -1.1207 116.5464 -116.4091 0.0762 -63.1559 63.8886 -179.6261 0.3672 179.9198 -179.9428 -0.3902 -56.6008 -176.2579 64.3238 177.9575 58.3004 -61.1179 58.9806 -60.6764 179.9053 175.9882 -64.6417 56.5383 -58.6284 60.7417 -178.0783 60.4788 179.8489 -58.9711 -55.2848 -174.9102 65.3275 177.8165 58.1912 -61.5711 59.2872 -60.3382 179.8996 174.7943 -65.4922 55.1544 -58.3118 61.4016 -177.9517 60.2122 179.9257 -59.4277 -173.3108 7.5377 69.7585 -109.393 -52.5211 128.3275 -179.4123 0.6458 -0.1149 179.9432 179.5349 -1.4785 0.2505 179.2371 88.3535 -149.2803 -33.8994 -90.0913 32.2749 147.6557 -0.0622 179.8804 178.4679 -1.5895 126.8783 -53.8026 4.9533 -175.7276 -111.5735 67.7456 179.288 -0.7505 -0.044 179.9175 -179.267 1.0834 0.0631 -179.5866 -0.0006 179.9346 -179.962 -0.0268 -0.0379 179.988 179.6093 -0.3648 0.0266 179.9738 -179.9084 0.0388 -0.0076 -179.9547 179.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,15,16,17,12,5,6,18,13,14,11,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.3,17.3,18.3,19.3,21.1/rA:48OOO1NCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s1s3s4;s1;s12;s2;s14;s13s14;s2s13;s15;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s15;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.229190 0.000000 2.284382 5.181559 0.000000 2.285234 5.576288 2.343349 0.000000 2.648635 5.730810 3.676843 1.499863 0.000000 3.693924 6.727272 2.891006 1.504666 2.595230 0.000000 3.843163 5.902857 4.678519 2.482433 1.532849 3.079349 0.000000 3.594554 7.128247 4.544607 2.491992 1.532513 3.143007 2.536805 0.000000 4.327742 6.474308 3.040991 2.482718 3.670850 1.531081 3.761443 4.547523 0.000000 4.242937 7.747155 3.062422 2.495078 3.600446 1.531596 4.413710 3.642249 2.531155 0.000000 1.400326 4.882915 1.216708 1.385511 2.515261 2.488872 3.620196 3.479678 3.039542 3.018188 0.000000 1.458159 3.721810 2.697396 3.621183 4.093025 4.907447 5.192353 5.009529 5.293192 5.306797 2.425346 0.000000 2.404928 2.273629 3.479472 4.297207 4.675295 5.562778 5.416457 5.861099 5.636558 6.244916 3.245906 1.484030 0.000000 4.621816 1.409401 5.329765 6.243647 6.595561 7.373793 6.992261 7.917039 7.094505 8.190983 5.287264 3.689966 2.260487 0.000000 6.097526 2.419776 6.662754 7.641088 7.998225 8.701357 8.272955 9.354222 8.276688 9.545215 6.705945 5.136830 3.734053 1.478830 0.000000 3.783529 2.280154 4.441703 5.634779 6.109982 6.794984 6.788835 7.299276 6.677921 7.404759 4.495371 2.594569 1.447779 1.369825 2.641101 0.000000 2.857621 1.400273 4.076420 4.292761 4.422508 5.550560 4.793129 5.778230 5.521789 6.526095 3.604485 2.572345 1.371456 2.241778 3.605012 2.266873 0.000000 6.873766 3.495153 7.661447 8.671178 8.926894 9.837581 9.313610 10.182536 9.552583 10.599431 7.671177 5.760655 4.487203 2.475487 1.507747 3.278092 4.548244 0.000000 7.814236 4.744479 8.380061 9.653267 10.033953 10.763819 10.510429 11.255884 10.430595 11.403047 8.548562 6.572343 5.435985 3.543964 2.523640 4.066995 5.720397 1.401655 0.000000 6.999326 3.729985 8.167617 8.889853 8.916242 10.174549 9.283689 10.096365 10.054026 10.986428 7.983517 5.973673 4.756421 3.074643 2.520422 3.819932 4.680935 1.403729 2.427607 0.000000 8.749750 5.867737 9.470812 10.720445 11.017420 11.898502 11.554887 12.160011 11.664104 12.488717 9.598135 7.460923 6.434626 4.718756 3.807231 5.113150 6.776052 2.423702 1.398454 2.797228 0.000000 8.030396 5.083468 9.281634 10.038370 10.011144 11.367517 10.452889 11.096558 11.327357 12.108288 9.097771 6.938799 5.871491 4.376631 3.803976 4.917573 5.925575 2.424430 2.798540 1.396330 2.420266 0.000000 8.850172 6.011348 9.884764 10.898893 11.010357 12.178862 11.532157 12.089874 12.077758 12.819024 9.850217 7.627973 6.626310 5.059176 4.309193 5.476929 6.867022 2.801531 2.424772 2.423777 1.397720 1.399429 0.000000 2.088403 5.007769 3.781363 2.130298 1.128315 3.512955 2.172565 2.174447 4.439784 4.431357 2.568087 3.416225 3.927617 5.854508 7.269192 5.371984 3.673412 8.080596 9.212475 7.966842 10.125914 9.008970 10.037368 0.000000 4.397986 7.329497 3.967156 2.119059 2.576250 1.123043 2.671065 2.866145 2.176416 2.176565 3.385360 5.731776 6.337376 8.120778 9.441346 7.634501 6.156268 10.583314 11.585967 10.829231 12.712340 12.026518 12.918305 3.666149 0.000000 3.829445 5.131906 4.537078 2.693778 2.184940 3.312144 1.097155 3.495054 3.554224 4.782946 3.591939 5.014374 4.962242 6.283547 7.481195 6.238227 4.168119 8.607369 9.814529 8.650292 10.916824 9.884545 10.951715 2.545242 3.126037 0.000000 4.434880 6.217146 5.611856 3.437224 2.176879 4.124967 1.095783 2.828336 4.853034 5.377484 4.483988 5.737295 5.896937 7.387234 8.632490 7.265889 5.166229 9.581200 10.840289 9.395925 11.814543 10.507224 11.666660 2.478285 3.623687 1.769938 0.000000 4.636714 6.814957 5.065504 2.824749 2.199961 2.856155 1.095845 2.789318 3.512012 4.164525 4.136441 6.020653 6.314120 7.885625 9.145836 7.667490 5.736016 10.253907 11.424287 10.292057 12.511302 11.487822 12.543671 3.109701 2.105476 1.764263 1.764984 0.000000 4.238772 7.471862 5.510517 3.447779 2.178510 4.163658 2.806561 1.095747 5.505021 4.722307 4.382033 5.597342 6.359699 8.340598 9.753522 7.801450 6.161825 10.503426 11.635639 10.275115 12.474640 11.218269 12.285432 2.501493 3.752919 3.827058 2.656302 3.137268 0.000000 4.404546 7.917827 4.901036 2.807714 2.199353 2.895656 2.813377 1.095105 4.336977 3.267258 3.979372 5.834331 6.690222 8.721544 10.144714 8.113557 6.591945 11.055344 12.113344 11.040552 13.069558 12.082832 13.058661 3.111522 2.337058 3.807968 3.210303 2.620940 1.765146 0.000000 3.381393 7.307880 4.319447 2.731306 2.182938 3.454929 3.495129 1.097410 4.917111 3.551959 3.359757 4.672809 5.747374 7.926191 9.395899 7.142755 5.915007 10.130884 11.120234 10.059600 11.965406 10.987537 11.907146 2.524245 3.450329 4.341139 3.829424 3.804545 1.767629 1.765233 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1.792254 0.000000 4.437314 6.481003 3.590945 2.762271 3.559633 2.198577 3.216715 4.635867 1.104812 3.528567 3.372035 5.453363 5.770955 7.262688 8.516170 6.908171 5.494877 9.723242 10.946965 9.812427 12.104223 11.085162 12.171086 4.285657 2.501571 2.905113 4.274796 2.865448 5.429086 4.467102 5.234349 0.000000 5.435265 8.029402 3.981828 3.473534 4.505814 2.184001 4.478545 5.150330 1.105518 2.799829 4.103833 6.412076 7.008507 8.649787 9.921937 8.110768 6.984278 11.173360 12.320621 11.361337 13.510913 12.638954 13.661388 5.383816 2.491024 4.483044 5.523717 3.884894 6.085226 4.683233 5.575668 1.791571 0.000000 4.176111 6.613835 2.441116 2.832241 4.169709 2.190678 4.439379 5.147164 1.102006 2.836424 2.859340 4.892101 5.448461 7.065228 8.333899 6.448273 5.597153 9.611419 10.693231 9.915954 11.910621 11.214825 12.152537 4.751561 3.082497 4.191776 5.544005 4.276888 6.127828 5.047407 5.394570 1.793326 1.793144 0.000000 5.438333 9.074812 3.988352 3.473811 4.504634 2.184346 5.167045 4.465111 2.801236 1.105640 4.109452 6.445088 7.507291 9.539579 10.945363 8.691288 7.814247 12.053218 13.104044 12.216489 14.201815 13.384240 14.335878 5.375892 2.490697 5.600311 6.096797 4.705037 5.513855 3.882499 4.452509 3.806030 2.578057 3.174965 0.000000 4.181271 7.886310 2.450681 2.833251 4.170000 2.190254 5.154678 4.440288 2.834659 1.102015 2.867850 4.937291 6.095895 8.161833 9.564749 7.186392 6.633677 10.652216 11.614679 10.915276 12.713408 12.074990 12.930183 4.744127 3.082279 5.403725 6.133916 5.056398 5.544412 4.291495 4.183689 3.851843 3.170768 2.657958 1.792788 0.000000 4.440895 8.502558 3.599066 2.761352 3.557228 2.198448 4.649855 3.213180 3.528601 1.104777 3.380456 5.515472 6.748573 8.952453 10.425336 8.013310 7.141011 11.363990 12.391274 11.420541 13.375664 12.478802 13.419971 4.268161 2.502504 5.249023 5.439250 4.491790 4.271865 2.887259 2.880351 4.373032 3.805464 3.852733 1.791606 1.793758 0.000000 2.070307 4.326227 3.547328 4.289015 4.617799 5.605222 5.747565 5.420811 6.229217 5.907302 3.192095 1.105324 2.167691 4.205018 5.592833 3.038885 3.250623 6.120162 6.936446 6.244592 7.759616 7.145229 7.857435 3.820742 6.344512 5.580391 6.214087 6.616093 5.906684 6.323098 4.991866 6.386671 7.269041 5.823348 6.994698 5.466918 5.840475 0.000000 2.111037 4.377097 2.214207 3.830123 4.690885 4.848701 5.708389 5.694546 5.132634 5.096859 2.467638 1.106000 2.168259 4.163336 5.539528 2.932965 3.349785 6.461795 7.285631 6.870927 8.346401 7.984329 8.664385 4.222376 5.789556 5.397283 6.443432 6.384565 6.427045 6.376303 5.370899 5.394795 6.122990 4.488261 6.093909 4.447187 5.334522 1.802951 0.000000 6.623014 3.341041 7.242311 8.467867 8.891999 9.514436 9.155047 10.255145 9.176807 10.254510 7.366278 5.494054 4.199419 2.128227 1.104681 2.879267 4.365212 2.166962 2.625520 3.463974 4.037838 4.624674 4.858318 8.183931 10.310175 8.306434 9.600459 9.972890 10.654314 11.044204 10.263988 8.869204 10.149473 8.486723 11.137874 9.681086 10.690214 5.884919 5.620207 0.000000 6.628284 2.579549 7.469473 8.271501 8.499698 9.322245 8.479012 9.935702 8.916562 10.294062 7.382596 5.811860 4.335221 2.125842 1.107732 3.431872 3.922804 2.170781 3.223138 2.918895 4.449480 4.230657 4.858075 7.818367 9.980204 7.540534 8.817344 9.291663 10.227266 10.704335 10.125902 8.408289 9.887627 8.383872 11.150953 9.884545 10.757525 6.327986 6.146411 1.774818 0.000000 4.406424 3.330363 5.037573 6.475067 7.029047 7.594630 7.727587 8.193112 7.601556 8.052200 5.206673 3.006284 2.276550 2.205051 3.077154 1.089135 3.326151 3.846297 4.404516 4.638132 5.532646 5.718087 6.108770 6.299422 8.472806 7.133958 8.267554 8.562524 8.701171 9.009825 7.968857 7.577300 8.616969 6.889092 9.019432 7.401457 8.330165 3.216093 3.018801 2.935129 3.989007 0.000000 2.811739 2.126911 4.442062 4.110995 3.936757 5.379247 3.964984 5.349292 5.474549 6.533749 3.674268 3.073040 2.270817 3.272465 4.578640 3.348703 1.084628 5.325667 6.652256 5.072738 7.576894 6.231930 7.399775 3.238400 5.802162 3.217043 4.271848 4.920654 5.581515 6.146912 5.683649 4.954839 6.548652 5.373487 7.460310 6.485287 6.796377 3.734147 3.893880 5.344284 4.666981 4.385423 0.000000 8.328607 5.114091 9.196266 10.394301 10.689004 11.555479 11.046043 11.940751 11.368966 12.217637 9.262176 7.088595 5.905170 3.939521 2.759723 4.533633 6.148307 2.178009 1.097356 3.436269 2.177815 3.916595 3.441590 9.849323 12.337490 10.267191 11.365951 11.952485 12.235672 12.827889 11.850452 11.092213 12.373350 10.690073 13.161122 11.620230 12.532808 7.162394 7.298472 2.360129 3.433967 4.306445 7.120896 0.000000 6.372201 2.688429 8.024067 8.218237 7.968592 9.536013 7.985337 9.197646 9.545894 10.562301 7.519665 5.766943 4.406409 2.911360 2.764512 3.979433 3.736430 2.177358 3.433688 1.096295 3.920056 2.179093 3.445293 7.063229 10.003087 7.240188 7.985850 8.982750 9.197979 10.129460 9.375536 9.002491 10.609938 9.256017 11.536652 10.337495 10.761602 5.915130 6.536855 3.824155 2.907184 4.715929 4.207991 4.341443 0.000000 9.880558 6.733154 11.112121 12.070072 12.137350 13.362354 12.512264 13.261953 13.353297 14.034495 11.006979 8.697274 7.585139 5.791530 4.739044 6.375801 7.733823 3.450419 2.178381 3.919822 1.096062 3.438823 2.179553 11.180063 14.062659 11.814526 12.651724 13.507697 13.391060 14.241868 13.133641 13.046877 14.404481 12.765505 15.041172 13.502364 14.210220 8.525957 9.088538 4.714483 5.332838 6.195271 8.600430 2.503645 5.016099 0.000000 8.300999 5.138113 10.166546 10.257944 9.827634 11.662197 9.914915 10.859499 11.841481 12.622758 9.589654 7.661749 6.489157 5.148376 4.741527 5.997000 5.998018 3.448531 3.915341 2.175545 3.437587 1.096103 2.179895 8.825822 12.068318 9.304772 9.728338 10.967450 10.687994 11.870926 10.954992 11.324674 12.922986 11.593242 13.645353 12.419103 12.678804 7.512591 8.492888 5.593811 5.007960 6.490270 6.400184 5.012694 2.506083 4.346448 0.000000 9.877292 6.751056 11.536628 12.020187 11.775337 13.417639 12.036750 12.795818 13.566694 14.221739 11.155272 8.945691 7.829043 6.257227 5.476781 6.963290 7.683187 3.942825 3.444001 3.445530 2.181020 2.183130 1.095824 10.751414 13.953994 11.416868 11.956352 13.090983 12.717711 13.828079 12.745965 13.155801 14.653571 13.163736 15.264711 13.862798 14.283421 8.683280 9.602617 5.933208 5.932297 7.092607 8.320411 4.347584 4.351041 2.514019 2.514166 0.000000 0.6786581 0.0823547 0.0790609 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= 263 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17766 NPrTT= 89811 LenC2= 13900 LenP2D= 42424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.02D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1017.60308345194 -1017.65110775525 -0.048024303311 -1017.93208249129 -0.280974736041 -1016.87445681282 1.057625678464 -1017.98182464752 -1.107367834697 -1018.08752089446 -0.105696246943 -1018.09037220964 -0.002851315172 -1018.09057296626 -0.000200756628 -1018.09063469884 -0.000061732571 -1018.09063959437 -0.000004895535 -1018.09062472046 0.000014873911 -1018.09062565582 -0.000000935364 -1018.09062542574 0.000000230088 -1018.09062600302 -0.000000577288 -1018.09062602967 -0.000000026645 -1018.09062603160 -0.000000001932 -1018.09062603186 -0.000000000256 -1018.09062603189 -0.000000000030 -1018.09062603186 0.000000000022 -1018.09062603 19 1.013913028409e+03 -6.098538542535e+03 2.203623295315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.16645115e-01 5.44591101e-01 -4.16475363e-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 46 47 48 8 8 8 7 6 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 0.002453234 0.013313720 -0.006996783 -0.000694710 0.000530257 0.003091099 -0.005391693 -0.046512009 0.045937319 0.002611271 0.003799320 0.001700730 0.009798625 -0.000006118 0.001300291 0.004139295 0.004710617 -0.003757019 0.002819350 -0.001809269 -0.004231061 0.000141597 0.005544570 0.003649973 0.003548924 -0.007819591 0.001837256 -0.001142924 0.000005590 0.008426594 -0.008825223 0.034415147 -0.046148003 -0.004033296 0.011006724 0.005891958 0.004674653 -0.002402828 0.009028719 0.004098693 -0.007365540 -0.013063100 0.004751111 -0.018638340 -0.003433925 -0.008097825 0.004279942 -0.006519036 0.002009976 -0.000976655 -0.003841782 -0.002526120 -0.008794352 -0.000444181 0.000224708 -0.002311227 0.001953502 -0.002585187 0.002347488 -0.003580733 0.006411232 -0.003118458 0.008922793 0.001824183 0.008969681 -0.005295021 0.008298875 0.004979679 0.003462665 -0.015831931 -0.008165448 0.000489048 0.007034654 -0.002410396 0.008435354 0.004224221 -0.003391423 0.000214336 0.000847254 0.005297600 -0.003498319 -0.006423606 -0.001056856 -0.000843220 0.001374266 0.004198913 -0.005005864 -0.006197159 -0.003846144 -0.001885068 0.001840816 0.001357214 0.004563224 0.002143236 0.000373778 -0.006716190 -0.007575179 -0.002895270 -0.000982172 -0.000543699 0.002306668 0.001070930 -0.006650441 -0.003742204 -0.001992430 0.001832772 -0.001117761 -0.001066130 -0.001740593 0.006817676 -0.001096180 0.003768541 -0.004002260 0.004200349 0.001973361 0.002071797 -0.002509544 0.003268203 0.004449923 -0.000144374 -0.004622131 0.003998200 0.005298057 0.004734823 -0.001308958 0.010888009 -0.011676292 0.005678811 -0.008634543 -0.002250274 -0.005303552 0.001700854 -0.002932677 0.001139815 -0.003757265 0.002933338 -0.001432259 0.003825952 0.001528739 0.004128912 -0.002209854 0.004431009 0.002704876 0.001762783 0.046512009 0.008922005 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1018.10424015147 -1018.10425626813 -0.000016116663 -1018.10425617853 0.000000089608 -1018.10425632568 -0.000000147152 -1018.10425634360 -0.000000017924 -1018.10425634670 -0.000000003101 -1018.10425634695 -0.000000000250 -1018.10425634696 -0.000000000001 -1018.10425635 8 1.012986420491e+03 -6.034369683228e+03 2.172078874525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -18.820715 -18.791003 -18.734209 -14.027295 -10.032050 -9.956186 -9.954608 -9.942713 -9.942240 -9.941921 -9.915851 -9.915055 -9.912586 -9.904635 -9.903666 -9.903317 -9.903123 -9.901468 -9.899590 -9.892875 -9.892162 -9.878227 -9.877728 -1.007208 -0.993897 -0.914229 -0.856869 -0.776687 -0.739596 -0.723302 -0.719363 -0.697849 -0.672767 -0.670201 -0.641104 -0.627057 -0.613559 -0.612384 -0.567575 -0.551714 -0.544410 -0.531665 -0.524967 -0.506389 -0.473987 -0.460606 -0.457302 -0.454006 -0.427819 -0.417142 -0.408855 -0.405201 -0.404191 -0.400404 -0.395755 -0.387302 -0.383977 -0.374611 -0.370360 -0.369115 -0.361923 -0.358063 -0.354376 -0.350769 -0.350092 -0.343489 -0.341649 -0.327571 -0.322537 -0.319248 -0.313307 -0.312479 -0.306397 -0.301294 -0.299463 -0.294950 -0.292741 -0.281270 -0.242701 -0.233857 -0.223302 -0.218104 -0.217414 -0.201959 -0.193950 -0.036869 -0.036369 -0.022321 0.000706 0.024398 0.046444 0.068104 0.075378 0.085907 0.093378 0.096685 0.099732 0.104536 0.106694 0.113601 0.115635 0.121797 0.122779 0.126381 0.129331 0.133086 0.136765 0.139324 0.141718 0.147846 0.154291 0.155403 0.156634 0.159304 0.159901 0.170421 0.172085 0.175075 0.180827 0.183397 0.186439 0.192176 0.199790 0.202681 0.207715 0.212034 0.215024 0.218992 0.220680 0.226332 0.228312 0.239107 0.244592 0.252362 0.259624 0.271089 0.275080 0.276545 0.277909 0.284772 0.287312 0.293791 0.300380 0.304476 0.309483 0.319201 0.328980 0.331191 0.334911 0.336011 0.337082 0.340701 0.348561 0.352271 0.357475 0.358771 0.364287 0.370151 0.370964 0.374880 0.383130 0.388598 0.394733 0.398343 0.405632 0.411068 0.415002 0.420418 0.421165 0.426954 0.434544 0.444305 0.445030 0.448278 0.460886 0.469221 0.474117 0.483866 0.490537 0.499457 0.506798 0.517632 0.522590 0.529318 0.545283 0.550985 0.567503 0.587370 0.606985 0.615660 0.621421 0.634005 0.648608 0.659760 0.671242 0.677972 0.700780 0.720880 0.736140 0.742633 0.748991 0.772280 0.787614 0.802054 0.825333 0.840102 0.857857 0.864018 0.878961 0.887917 0.903955 0.906382 0.914715 0.928749 0.934215 0.940318 0.951407 0.957149 0.969115 0.981174 0.989432 0.990516 1.013614 1.023159 1.034395 1.053687 1.059273 1.085949 1.097544 1.098392 1.106458 1.107241 1.113724 1.127246 1.139122 1.149422 1.154095 1.175281 1.185813 1.191399 1.209477 1.217286 1.227717 1.239574 1.263072 1.297264 1.306687 1.331300 1.359047 1.380743 1.411105 1.424204 1.487373 1.494302 1.698924 1.735108 1.772337 22.291124 22.379052 22.402241 22.472412 22.501069 22.535952 22.548010 22.558454 22.584532 22.619310 22.627341 22.636237 22.650544 22.657344 22.658451 22.670719 22.681882 22.742119 22.779949 31.530362 41.511878 41.519936 41.586868 29.116026 29.116403 29.117373 22.046409 15.959117 15.956307 15.958091 15.960330 15.960819 15.955684 15.956142 15.955592 15.954774 15.956008 15.955796 15.955265 15.956342 15.954009 15.954709 15.956658 15.956680 15.956225 15.956270 2.483486 2.399848 2.734694 1.961929 1.481873 1.764063 1.549418 1.434652 1.562736 1.680255 1.641275 1.697837 1.337494 1.659104 1.363927 1.614578 1.462613 1.436424 1.531952 1.586845 1.614186 1.424978 1.340478 1.309069 1.147320 1.254987 1.304031 1.333765 1.208895 1.345141 1.412310 1.274332 1.330500 1.391784 1.624345 1.272240 1.378173 1.065344 1.387195 1.421740 1.265272 1.307573 1.297242 1.138848 1.151064 1.493760 1.699178 1.357819 1.212212 1.593293 1.516048 1.231176 1.398536 1.199609 1.808672 2.229366 1.731976 1.129878 1.456463 2.143842 2.007540 1.327004 1.507966 1.360678 1.767854 2.367886 1.522602 2.141318 1.293366 1.608222 1.110207 1.475589 1.289811 1.737504 1.390382 1.204715 1.388093 1.197170 1.278180 1.256404 1.339321 1.357197 1.217375 1.533172 1.197755 1.037826 1.478844 1.330378 1.035642 1.183730 1.232901 1.438523 0.999843 1.447453 1.288783 0.938975 1.479567 1.245125 1.122750 1.099438 1.449346 1.099038 1.197047 1.329818 1.307475 1.213215 1.356103 1.098570 1.438803 1.620488 1.649413 1.480393 1.228860 1.604620 1.712672 1.341229 1.504654 1.533725 1.478859 1.585696 1.721380 1.438523 1.626528 1.675940 1.879117 1.390452 1.359058 1.637102 1.518658 1.294240 1.650367 1.758453 1.905251 2.086788 2.228652 1.716129 1.963544 2.038275 1.631716 1.876698 1.729047 1.778263 2.057687 1.745286 2.386112 2.306417 2.108540 2.173429 1.884782 1.850145 2.362712 2.131967 2.192021 2.694985 1.943196 2.072998 2.515127 1.898795 2.253986 1.884052 1.921932 1.878708 1.882988 2.217407 2.014179 2.014472 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13236 0.85936 0.94250 0.90857 1.01265 1.21447 1.19599 0.24206 0.42137 0.40791 1.13240 0.85927 0.95677 0.89693 1.07978 1.17307 1.16387 0.26100 0.39463 0.32918 1.13250 0.85921 0.96800 0.86513 1.24236 1.05574 1.09149 0.43733 0.31796 0.34162 1.15919 0.83109 0.81484 0.72788 0.98420 1.04896 1.04357 0.13783 0.22980 0.20747 1.17439 0.81417 0.73496 0.55308 0.94494 0.79962 0.83391 0.15764 0.04934 0.03405 1.17441 0.81416 0.73626 0.54109 0.77231 0.87910 0.91749 0.05211 0.02929 0.07613 1.17426 0.81432 0.72624 0.68511 0.92089 0.91923 0.86571 0.22368 0.21293 0.13118 1.17426 0.81432 0.72628 0.68494 0.89587 0.88391 0.92665 0.17281 0.15841 0.23528 1.17424 0.81430 0.72361 0.70631 0.92334 0.85903 0.93000 0.21080 0.12778 0.23580 1.17424 0.81430 0.72370 0.70559 0.89813 0.92497 0.88905 0.18409 0.22952 0.16267 1.17451 0.81433 0.79649 0.14745 0.80912 0.81906 0.84217 0.07644 0.09794 0.10368 1.17435 0.81412 0.73911 0.68809 0.80279 0.96430 0.84041 0.05507 0.18717 0.13863 1.17434 0.81413 0.75639 0.34257 0.88325 0.83014 0.89985 -0.06393 0.14773 -0.14267 1.17447 0.81401 0.77154 0.32912 0.90101 0.85609 0.75528 -0.06026 0.13383 -0.06195 1.17418 0.81415 0.71841 0.73883 0.85708 0.89771 0.95462 0.08793 0.16547 0.27645 1.17429 0.81413 0.74004 0.57895 0.87159 0.83764 0.94089 0.11320 0.21902 0.24445 1.17440 0.81412 0.76167 0.51480 0.75353 0.84267 0.96112 0.11850 0.21843 0.14663 1.17444 0.81401 0.75877 0.38350 0.85891 0.85284 0.85648 -0.04068 -0.07061 -0.08467 1.17440 0.81407 0.75219 0.55045 0.87703 0.87274 0.86084 0.11703 0.21675 0.20135 1.17439 0.81404 0.75178 0.56100 0.89274 0.85711 0.86379 0.15314 0.10240 0.21211 1.17442 0.81415 0.75593 0.51868 0.88427 0.85613 0.86172 0.13845 0.06053 0.15657 1.17442 0.81414 0.75608 0.51940 0.87275 0.87032 0.85900 0.02720 0.17620 0.14730 1.17442 0.81418 0.75507 0.53192 0.88807 0.86581 0.84889 0.14906 0.13934 0.08117 0.51337 0.21908 0.52103 0.28522 0.50999 0.26298 0.50935 0.27349 0.51141 0.27877 0.50938 0.27361 0.51144 0.28119 0.50988 0.25865 0.51134 0.27013 0.51005 0.28381 0.50586 0.22765 0.50999 0.28357 0.50603 0.22898 0.51137 0.27012 0.51254 0.25650 0.50243 0.24120 0.51028 0.26065 0.50598 0.25088 0.51185 0.22414 0.51128 0.22223 0.51668 0.25535 0.51416 0.23330 0.51629 0.25887 0.51621 0.25942 0.51603 0.25644 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N C 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 -0.337253 -0.246907 -0.311353 -0.184821 -0.096092 0.007643 -0.673538 -0.672736 -0.705203 -0.706246 0.318802 -0.404036 0.358205 0.386863 -0.684840 -0.534187 -0.305881 0.497004 -0.436855 -0.382498 -0.220861 -0.216808 -0.247945 0.267545 0.193752 0.227037 0.217151 0.209819 0.217011 0.207364 0.231468 0.218535 0.206139 0.266488 0.206437 0.264992 0.218503 0.230962 0.256373 0.229074 0.243136 0.264007 0.266495 0.227973 0.252543 0.224836 0.224370 0.227531 0.00000 -2.58991898e-01 6.52252171e-01 -4.28767192e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6583 1.6579 -1.0898 2.0903 -123.5207 -134.3658 -132.4765 -7.1420 15.5771 -4.2297 6.6003 -4.2448 -2.3555 -7.1420 15.5771 -4.2297 4.8187 -91.6796 -53.5430 22.8759 10.5252 -28.7238 26.9120 -28.5748 -26.7918 -20.6037 -14882.8694 -1330.7326 -1308.2622 729.4487 -281.2969 494.7909 195.1401 -742.5501 196.7944 -2761.9498 -2808.0155 -423.6244 -24.3284 -251.3072 113.2741 0 -1018.1042563 7.796E-9 9.506E-6 4.9071609,-3.1558953,-1.7512656,-5.3099042,11.5812258,-3.1446771 C01 [X(C19H25N1O3)] -0.2589919 0.6522522 -0.4287672 @ 0.000000589 0.000007024 0.000007322 0.000040917 -0.000007454 0.000027677 -0.000006796 -0.000001153 0.000005157 0.000008694 0.000013374 0.000014399 -0.000013573 -0.000007850 0.000014248 -0.000012803 -0.000004040 -0.000005741 0.000009956 0.000006256 -0.000016486 0.000003742 0.000002333 0.000002537 0.000012689 -0.000001313 0.000013005 0.000009039 0.000001311 0.000003170 0.000002570 -0.000004873 -0.000009407 -0.000021419 0.000010398 -0.000003894 0.000017034 0.000010554 -0.000024013 -0.000027554 0.000005294 -0.000034052 0.000010962 -0.000012434 0.000020216 0.000003656 -0.000005964 0.000014371 -0.000048916 -0.000005306 0.000013486 -0.000002940 -0.000006540 0.000000156 0.000005900 0.000004935 -0.000004077 -0.000001143 0.000002384 0.000004848 -0.000004717 -0.000000922 0.000000748 -0.000000631 0.000001379 0.000000519 0.000004021 0.000005111 -0.000004516 -0.000000012 -0.000001050 0.000003812 -0.000001340 -0.000010933 -0.000009539 0.000000915 -0.000003266 0.000002034 0.000001452 -0.000005109 -0.000004785 -0.000007139 -0.000003025 0.000002760 0.000001259 -0.000005254 -0.000005649 0.000001613 0.000002392 -0.000004291 -0.000002688 0.000003629 -0.000004611 -0.000000711 0.000002351 -0.000002114 -0.000002899 0.000000607 0.000001603 -0.000002071 -0.000003071 -0.000000518 0.000000389 -0.000000703 0.000000561 0.000005400 0.000000483 0.000001232 0.000001591 0.000000552 -0.000003742 0.000003827 -0.000001570 -0.000004232 0.000005421 -0.000004699 -0.000003179 0.000003348 0.000009275 -0.000002041 -0.000001938 0.000002580 -0.000002126 -0.000002050 0.000004589 0.000002339 0.000005810 0.000000160 -0.000005923 -0.000000117 0.000000437 0.000004003 0.000002271 -0.000001098 -0.000003799 0.000000351 0.000001226 0.000000619 -0.000002166 -0.000000545 -0.000002427 0.000000206 -0.000000462 0.000000339 290.2081999999998 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,15,16,17,12,5,6,18,13,14,11,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.3,17.3,18.3,19.3,21.1/rA:48OOO1NCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s1s3s4;s1;s12;s2;s14;s13s14;s2s13;s15;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s15;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000190228 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,15,16,17,12,5,6,18,13,14,11,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.3,17.3,18.3,19.3,21.1/rA:48OOO1NCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s1s3s4;s1;s12;s2;s14;s13s14;s2s13;s15;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s15;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28437.inp" -scrdir="/scratch/" chk=000190228-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 000190228 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 16 16 16 14 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 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 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| 0.000232 0.000053 0.083339 0.024935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.835600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1831.2001752084 280 652 280 85 85 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,15,16,17,12,5,6,18,13,14,11,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.3,17.3,18.3,19.3,21.1/rA:48OOO1NCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s1s3s4;s1;s12;s2;s14;s13s14;s2s13;s15;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s15;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.268043 0.000000 2.355461 5.545318 0.000000 2.320417 5.928175 2.354029 0.000000 2.711254 5.992991 3.712025 1.497648 0.000000 3.725262 7.121043 2.858930 1.501270 2.579958 0.000000 3.779798 6.052310 4.656232 2.514028 1.547483 3.139306 0.000000 3.802356 7.396389 4.669222 2.515387 1.547207 3.127942 2.565982 0.000000 4.367543 6.977121 3.069226 2.526389 3.647101 1.546780 3.724728 4.514425 0.000000 4.370769 8.153795 3.076094 2.526420 3.646016 1.546657 4.527056 3.717821 2.568089 0.000000 1.427961 5.160026 1.262755 1.375813 2.521082 2.476013 3.568738 3.584782 3.075737 3.082271 0.000000 1.479186 3.751736 2.747585 3.666661 4.188481 4.931579 5.171962 5.232707 5.352542 5.391046 2.458047 0.000000 2.449775 2.288015 3.728790 4.518525 4.871151 5.782136 5.484652 6.126656 5.922704 6.502408 3.440682 1.504314 0.000000 4.697762 1.415727 5.723517 6.589659 6.859309 7.760919 7.138968 8.210154 7.605837 8.599938 5.585283 3.748162 2.292935 0.000000 6.199228 2.482603 7.117247 8.053594 8.311833 9.180351 8.488241 9.679935 8.912202 10.034275 7.054870 5.208474 3.784588 1.501609 0.000000 3.847177 2.278941 4.760720 5.893280 6.320007 7.073045 6.878301 7.571963 7.060115 7.716757 4.732018 2.635442 1.452913 1.384840 2.661856 0.000000 2.879270 1.410599 4.366432 4.587019 4.656505 5.856437 4.898623 6.037326 5.896403 6.855383 3.832623 2.588886 1.382276 2.268650 3.671357 2.272265 0.000000 6.986794 3.334702 8.220117 8.998355 9.076043 10.242120 9.288426 10.348023 10.127532 11.086509 8.031449 5.981680 4.620533 2.551510 1.534023 3.545967 4.485983 0.000000 8.058831 4.678880 9.184644 10.153530 10.298352 11.390099 10.606113 11.526252 11.283319 12.130032 9.100181 6.912578 5.669297 3.689638 2.561626 4.429090 5.751891 1.416464 0.000000 6.987693 3.357693 8.548142 8.965764 8.807848 10.288626 8.932671 10.016044 10.292712 11.225673 8.150568 6.187140 4.846722 3.110724 2.567245 4.122758 4.439923 1.418839 2.440678 0.000000 8.995886 5.721809 10.312710 11.152661 11.169464 12.457578 11.490397 12.316352 12.451787 13.194838 10.139494 7.883028 6.704860 4.878703 3.866655 5.565727 6.747731 2.460915 1.414474 2.823775 0.000000 8.047156 4.698952 9.747227 10.079917 9.808618 11.455872 9.962690 10.912633 11.558374 12.365588 9.293483 7.252339 6.022004 4.453353 3.866988 5.322186 5.666992 2.458365 2.819245 1.412196 2.443342 0.000000 8.994420 5.734395 10.572063 11.122970 10.950109 12.491601 11.201953 12.036564 12.581509 13.307655 10.230779 8.038248 6.861201 5.192520 4.380961 5.948804 6.715818 2.847001 2.449719 2.452177 1.413099 1.415126 0.000000 2.115976 5.261123 3.798887 2.083192 1.100638 3.459923 2.161468 2.158333 4.424250 4.414860 2.536422 3.514008 4.123075 6.104170 7.557250 5.570529 3.911201 8.203590 9.407432 7.877932 10.214290 8.822157 9.952858 0.000000 4.394797 7.696900 3.916370 2.077873 2.512263 1.105981 2.762212 2.741281 2.158782 2.158793 3.338660 5.733048 6.524491 8.473877 9.891633 7.875662 6.433997 10.898189 12.101052 10.825154 13.122121 11.952262 13.057438 3.572265 0.000000 3.637063 5.208425 4.485167 2.756338 2.197863 3.455064 1.104556 3.526399 3.634932 4.943518 3.496927 4.864995 4.913649 6.347489 7.634609 6.225503 4.171724 8.504143 9.846670 8.198044 10.783463 9.298380 10.540702 2.503229 3.334316 0.000000 4.407730 6.363560 5.621157 3.464714 2.185253 4.161956 1.105256 2.798570 4.817541 5.463601 4.459256 5.768061 5.992555 7.535848 8.839929 7.372739 5.282819 9.493031 10.829980 8.975645 11.608721 9.897374 11.187481 2.499148 3.665241 1.791577 0.000000 4.584035 6.950180 4.999102 2.834302 2.213061 2.892697 1.105640 2.854237 3.363537 4.282208 4.066840 5.988400 6.368278 8.019753 9.353896 7.744174 5.825526 10.237654 11.557652 9.933834 12.489025 10.999705 12.237794 3.098952 2.222590 1.790341 1.783689 0.000000 4.423009 7.653876 5.629731 3.464563 2.183550 4.154311 2.799335 1.105250 5.454629 4.812457 4.469581 5.818212 6.582980 8.556941 9.989709 8.021637 6.352855 10.531173 11.730972 10.053571 12.424650 10.851536 12.020964 2.492499 3.651912 3.803792 2.577014 3.186039 0.000000 4.607166 8.206036 5.017424 2.840044 2.214168 2.884920 2.852761 1.105810 4.265150 3.371263 4.086470 6.047493 6.959552 9.035985 10.502821 8.400326 6.859810 11.257371 12.451725 10.967607 13.292759 11.910497 13.045475 3.097607 2.198954 3.872376 3.179728 2.696767 1.783501 0.000000 3.675696 7.609623 4.505916 2.756197 2.196247 3.434919 3.525409 1.104083 4.926567 3.613148 3.522754 4.973359 6.068799 8.263365 9.754548 7.471082 6.213277 10.380404 11.473284 10.108046 12.238185 10.965449 12.006077 2.498055 3.302507 4.369665 3.803659 3.871696 1.790421 1.792254 0.000000 4.437314 6.481003 3.590945 2.762271 3.559633 2.198577 3.216715 4.635867 1.104812 3.528568 3.372036 5.453364 5.770956 7.262689 8.516170 6.908171 5.494877 9.723243 10.946965 9.812427 12.104223 11.085162 12.171086 4.285657 2.501571 2.905113 4.274796 2.865448 5.429086 4.467102 5.234349 0.000000 5.435265 8.029402 3.981828 3.473534 4.505814 2.184001 4.478545 5.150330 1.105519 2.799830 4.103833 6.412076 7.008507 8.649788 9.921937 8.110768 6.984277 11.173361 12.320622 11.361337 13.510913 12.638954 13.661388 5.383816 2.491024 4.483045 5.523717 3.884894 6.085226 4.683232 5.575668 1.791571 0.000000 4.176111 6.613835 2.441117 2.832242 4.169709 2.190678 4.439380 5.147164 1.102007 2.836425 2.859341 4.892101 5.448461 7.065228 8.333899 6.448272 5.597153 9.611420 10.693231 9.915954 11.910620 11.214825 12.152537 4.751561 3.082497 4.191777 5.544005 4.276889 6.127828 5.047407 5.394570 1.793327 1.793144 0.000000 5.438333 9.074812 3.988352 3.473811 4.504635 2.184346 5.167045 4.465112 2.801236 1.105641 4.109453 6.445089 7.507292 9.539580 10.945364 8.691288 7.814248 12.053219 13.104045 12.216489 14.201815 13.384241 14.335879 5.375893 2.490698 5.600312 6.096798 4.705037 5.513855 3.882499 4.452510 3.806030 2.578057 3.174965 0.000000 4.181271 7.886310 2.450681 2.833251 4.170000 2.190254 5.154678 4.440289 2.834659 1.102015 2.867850 4.937291 6.095895 8.161833 9.564749 7.186391 6.633677 10.652217 11.614680 10.915276 12.713408 12.074990 12.930183 4.744127 3.082279 5.403725 6.133916 5.056398 5.544412 4.291495 4.183690 3.851843 3.170769 2.657958 1.792788 0.000000 4.440895 8.502558 3.599066 2.761352 3.557228 2.198448 4.649854 3.213180 3.528600 1.104776 3.380456 5.515472 6.748573 8.952453 10.425335 8.013310 7.141011 11.363991 12.391274 11.420541 13.375663 12.478802 13.419970 4.268160 2.502504 5.249023 5.439250 4.491790 4.271865 2.887259 2.880352 4.373032 3.805463 3.852732 1.791606 1.793758 0.000000 2.070308 4.326227 3.547328 4.289016 4.617799 5.605222 5.747566 5.420812 6.229218 5.907302 3.192095 1.105324 2.167690 4.205018 5.592833 3.038885 3.250623 6.120162 6.936446 6.244593 7.759616 7.145229 7.857434 3.820743 6.344513 5.580392 6.214088 6.616094 5.906684 6.323099 4.991867 6.386671 7.269042 5.823348 6.994699 5.466918 5.840475 0.000000 2.111037 4.377097 2.214207 3.830123 4.690885 4.848700 5.708389 5.694546 5.132635 5.096859 2.467638 1.106000 2.168259 4.163337 5.539527 2.932965 3.349786 6.461796 7.285632 6.870927 8.346401 7.984329 8.664384 4.222376 5.789556 5.397283 6.443432 6.384565 6.427045 6.376303 5.370899 5.394796 6.122991 4.488261 6.093910 4.447188 5.334522 1.802951 0.000000 6.623013 3.341041 7.242311 8.467867 8.891998 9.514435 9.155047 10.255145 9.176807 10.254510 7.366278 5.494053 4.199419 2.128227 1.104681 2.879267 4.365212 2.166962 2.625521 3.463974 4.037839 4.624674 4.858318 8.183931 10.310174 8.306434 9.600458 9.972890 10.654313 11.044204 10.263987 8.869204 10.149473 8.486723 11.137874 9.681086 10.690214 5.884919 5.620208 0.000000 6.628284 2.579550 7.469473 8.271501 8.499698 9.322245 8.479012 9.935702 8.916562 10.294063 7.382596 5.811860 4.335221 2.125841 1.107733 3.431872 3.922804 2.170781 3.223138 2.918896 4.449480 4.230657 4.858075 7.818367 9.980203 7.540534 8.817343 9.291663 10.227265 10.704335 10.125902 8.408289 9.887627 8.383872 11.150954 9.884545 10.757525 6.327985 6.146411 1.774818 0.000000 4.406423 3.330363 5.037573 6.475068 7.029047 7.594629 7.727587 8.193111 7.601556 8.052201 5.206673 3.006284 2.276549 2.205051 3.077154 1.089135 3.326152 3.846297 4.404516 4.638133 5.532646 5.718087 6.108770 6.299423 8.472806 7.133958 8.267554 8.562524 8.701171 9.009824 7.968856 7.577301 8.616970 6.889092 9.019433 7.401457 8.330165 3.216093 3.018801 2.935130 3.989007 0.000000 2.811738 2.126910 4.442061 4.110995 3.936757 5.379247 3.964984 5.349292 5.474549 6.533750 3.674268 3.073040 2.270817 3.272464 4.578639 3.348703 1.084628 5.325667 6.652256 5.072737 7.576894 6.231930 7.399774 3.238401 5.802162 3.217043 4.271849 4.920655 5.581514 6.146912 5.683648 4.954839 6.548652 5.373487 7.460311 6.485287 6.796377 3.734147 3.893880 5.344284 4.666981 4.385422 0.000000 8.328608 5.114092 9.196266 10.394301 10.689004 11.555479 11.046043 11.940751 11.368967 12.217638 9.262176 7.088595 5.905171 3.939521 2.759723 4.533634 6.148308 2.178009 1.097356 3.436269 2.177814 3.916595 3.441590 9.849324 12.337490 10.267191 11.365951 11.952485 12.235672 12.827889 11.850452 11.092214 12.373350 10.690073 13.161123 11.620231 12.532808 7.162394 7.298472 2.360130 3.433967 4.306445 7.120895 0.000000 6.372200 2.688429 8.024066 8.218237 7.968591 9.536012 7.985336 9.197645 9.545893 10.562301 7.519664 5.766942 4.406408 2.911359 2.764512 3.979433 3.736429 2.177358 3.433688 1.096295 3.920056 2.179093 3.445293 7.063229 10.003086 7.240187 7.985849 8.982750 9.197978 10.129459 9.375535 9.002491 10.609938 9.256016 11.536652 10.337494 10.761601 5.915129 6.536854 3.824155 2.907184 4.715929 4.207990 4.341443 0.000000 9.880557 6.733153 11.112120 12.070072 12.137349 13.362353 12.512264 13.261952 13.353297 14.034495 11.006979 8.697274 7.585139 5.791530 4.739044 6.375801 7.733823 3.450418 2.178381 3.919822 1.096062 3.438823 2.179553 11.180063 14.062658 11.814525 12.651723 13.507697 13.391059 14.241868 13.133640 13.046877 14.404481 12.765504 15.041172 13.502364 14.210220 8.525956 9.088538 4.714484 5.332837 6.195270 8.600429 2.503645 5.016098 0.000000 8.300999 5.138113 10.166546 10.257944 9.827634 11.662197 9.914916 10.859499 11.841481 12.622759 9.589654 7.661749 6.489157 5.148376 4.741527 5.997000 5.998019 3.448531 3.915341 2.175544 3.437586 1.096104 2.179894 8.825822 12.068318 9.304772 9.728338 10.967450 10.687994 11.870926 10.954992 11.324675 12.922986 11.593243 13.645354 12.419104 12.678804 7.512592 8.492888 5.593811 5.007960 6.490270 6.400184 5.012693 2.506083 4.346448 0.000000 9.877292 6.751056 11.536628 12.020187 11.775337 13.417639 12.036750 12.795818 13.566694 14.221740 11.155272 8.945691 7.829044 6.257227 5.476781 6.963291 7.683188 3.942826 3.444001 3.445530 2.181021 2.183129 1.095825 10.751414 13.953994 11.416868 11.956352 13.090983 12.717711 13.828079 12.745965 13.155801 14.653572 13.163736 15.264712 13.862798 14.283421 8.683279 9.602617 5.933209 5.932298 7.092607 8.320411 4.347584 4.351041 2.514020 2.514165 0.000000 C19H25NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:7,8,9,10,23,21,22,19,20,15,16,17,12,5,6,18,13,14,11,4,3,2,1/E:(1,2,3,4)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,16.3,17.3,18.3,19.3,21.1/rA:48OOO1NCCCCCCC3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s6;s6;s1s3s4;s1;s12;s2;s14;s13s14;s2s13;s15;s18;s18;s19;s20;s21s22;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s15;s15;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6786582 0.0823547 0.0790609 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= 17766 NPrTT= 89811 LenC2= 13900 LenP2D= 42424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.02D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1017.63338302123 -1017.61993258705 0.013450434172 -1017.90499401491 -0.285061427855 -1017.05523614767 0.849757867236 -1018.03589556485 -0.980659417177 -1018.09876471797 -0.062869153120 -1018.10356172306 -0.004797005094 -1018.10395672129 -0.000394998228 -1018.10400300787 -0.000046286577 -1018.10400827841 -0.000005270544 -1018.10416363453 -0.000155356116 -1018.10416367995 -0.000000045426 -1018.10416404877 -0.000000368813 -1018.10416423374 -0.000000184975 -1018.10416426059 -0.000000026846 -1018.10416426191 -0.000000001318 -1018.10416426204 -0.000000000129 -1018.10416426203 0.000000000005 -1018.10416426 18 1.012986887744e+03 -6.034370701721e+03 2.172079474507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945544. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.37D+02 6.53D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.35D+02 2.84D+00. 144 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.49D-01 4.91D-02. 144 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 9.04D-05 9.50D-04. 81 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.19D-08 1.18D-05. 6 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 9.51D-13 8.19D-08. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 4.29D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 666 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.976 4.224 209.368 17.604 5.318 161.682 408.108 20.749 412.936 42.693 27.536 285.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4521.300S 2017-10-23T17:07:30.000+02:00 -18.82071 -18.79098 -18.73419 -14.02729 -10.03202 -9.95619 -9.95461 -9.94270 -9.94224 -9.94192 -9.91585 -9.91506 -9.91259 -9.90463 -9.90366 -9.90331 -9.90311 -9.90147 -9.89958 -9.89287 -9.89215 -9.87822 -9.87773 -1.00721 -0.99389 -0.91422 -0.85686 -0.77667 -0.73960 -0.72330 -0.71936 -0.69784 -0.67277 -0.67021 -0.64111 -0.62705 -0.61356 -0.61238 -0.56757 -0.55171 -0.54441 -0.53167 -0.52497 -0.50638 -0.47398 -0.46060 -0.45729 -0.45399 -0.42781 -0.41714 -0.40885 -0.40520 -0.40419 -0.40041 -0.39576 -0.38730 -0.38398 -0.37461 -0.37037 -0.36911 -0.36192 -0.35807 -0.35438 -0.35077 -0.35009 -0.34349 -0.34164 -0.32757 -0.32253 -0.31924 -0.31330 -0.31247 -0.30639 -0.30129 -0.29946 -0.29495 -0.29273 -0.28126 -0.24269 -0.23386 -0.22331 -0.21810 -0.21740 -0.20196 -0.19395 -0.03687 -0.03637 -0.02232 0.00072 0.02440 0.04647 0.06811 0.07539 0.08591 0.09338 0.09671 0.09974 0.10455 0.10670 0.11361 0.11564 0.12180 0.12278 0.12639 0.12933 0.13309 0.13678 0.13933 0.14171 0.14785 0.15431 0.15541 0.15663 0.15930 0.15990 0.17047 0.17210 0.17508 0.18083 0.18341 0.18644 0.19218 0.19978 0.20270 0.20774 0.21204 0.21505 0.21900 0.22068 0.22634 0.22833 0.23911 0.24463 0.25237 0.25964 0.27110 0.27509 0.27656 0.27793 0.28479 0.28733 0.29379 0.30041 0.30448 0.30949 0.31923 0.32905 0.33120 0.33491 0.33600 0.33710 0.34070 0.34857 0.35227 0.35748 0.35879 0.36429 0.37016 0.37097 0.37488 0.38316 0.38864 0.39472 0.39838 0.40564 0.41111 0.41515 0.42042 0.42118 0.42695 0.43458 0.44431 0.44502 0.44828 0.46089 0.46924 0.47410 0.48380 0.49056 0.49948 0.50679 0.51766 0.52265 0.52928 0.54531 0.55105 0.56750 0.58741 0.60699 0.61565 0.62142 0.63400 0.64860 0.65978 0.67122 0.67797 0.70079 0.72088 0.73614 0.74261 0.74899 0.77228 0.78762 0.80207 0.82535 0.84013 0.85784 0.86403 0.87897 0.88792 0.90396 0.90636 0.91471 0.92878 0.93424 0.94035 0.95141 0.95719 0.96910 0.98120 0.98944 0.99051 1.01364 1.02317 1.03438 1.05370 1.05927 1.08597 1.09755 1.09840 1.10647 1.10727 1.11374 1.12726 1.13913 1.14940 1.15410 1.17529 1.18581 1.19140 1.20948 1.21729 1.22772 1.23958 1.26309 1.29726 1.30669 1.33130 1.35907 1.38072 1.41115 1.42421 1.48738 1.49428 1.69901 1.73511 1.77238 22.29113 22.37907 22.40224 22.47241 22.50108 22.53596 22.54802 22.55846 22.58453 22.61932 22.62734 22.63624 22.65055 22.65735 22.65846 22.67072 22.68189 22.74212 22.77996 31.53036 41.51188 41.51996 41.58689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N C 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 -0.337455 -0.246899 -0.311586 -0.184696 -0.096107 0.007472 -0.673627 -0.672649 -0.705139 -0.706215 0.319252 -0.403972 0.357997 0.386593 -0.684818 -0.533866 -0.305830 0.497027 -0.436987 -0.382419 -0.220856 -0.216809 -0.247935 0.267553 0.193768 0.227034 0.217176 0.209842 0.216999 0.207335 0.231461 0.218539 0.206138 0.266477 0.206437 0.265011 0.218508 0.230988 0.256313 0.229074 0.243136 0.263915 0.266543 0.227996 0.252556 0.224832 0.224364 0.227530 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 21 22 23 O O O N C C C C C C C C C C C C C C C C C C C -0.337455 -0.246899 -0.311586 -0.184696 0.171446 0.201240 -0.019575 -0.016854 -0.013986 -0.016260 0.319252 0.083329 0.357997 0.386593 -0.212608 -0.269951 -0.039287 0.497027 -0.208991 -0.129863 0.003975 0.007555 -0.020406 0.00000 3.50028355e-01 7.33098287e-01 -1.25738510e-01 2.83976100e+02 4.22441960e+00 2.09368220e+02 1.76040881e+01 5.31843700e+00 1.61681870e+02 -11.8086 -9.5743 -3.4626 -0.0006 -0.0005 -0.0001 0.6719 3.5567 15.9767 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2774 3.0004 15.8152 23.3240 27.2811 48.6325 58.8073 80.6516 89.6004 140.7463 144.8892 158.5157 188.8362 193.0094 212.5112 215.5531 224.5804 241.5468 243.6192 263.8454 280.1295 297.9263 313.3893 319.4133 329.5674 356.7962 390.3227 403.8436 456.3661 472.7790 478.1284 503.0618 552.7846 563.2241 583.1741 594.0496 613.9563 635.4693 676.9097 695.4048 702.3582 714.1872 728.8249 748.2296 773.5496 799.5678 831.5637 845.8315 854.0006 859.4616 873.0576 910.6242 915.1874 917.8027 925.4928 937.0985 944.5107 948.0401 973.6679 976.5104 990.1649 995.0234 1001.0029 1026.7005 1027.6096 1031.8671 1071.9066 1081.1606 1130.0510 1133.2245 1134.7637 1140.8331 1150.7462 1151.7558 1169.7235 1171.5746 1188.9413 1201.0745 1209.1771 1211.8911 1235.7050 1258.3716 1278.6630 1299.4198 1310.8757 1323.7387 1327.8414 1335.1426 1361.8477 1375.5452 1378.2901 1382.5294 1386.1843 1394.2749 1396.6261 1412.6450 1440.1141 1450.2372 1456.9208 1459.0520 1465.5208 1469.2909 1471.7542 1478.9192 1482.9850 1483.4628 1485.3350 1499.9616 1546.1999 1594.4189 1612.6066 1618.3675 1644.7409 2979.8859 2983.7190 2986.8500 2990.0473 2990.3102 2996.9360 3016.0178 3055.2092 3056.3648 3063.0272 3072.8451 3077.1148 3082.3923 3084.6884 3089.4766 3097.8294 3108.4978 3113.9190 3114.7084 3123.1278 3135.3093 3145.5690 3162.2611 3214.8541 3273.2928 4.3188 4.2224 4.1745 5.1376 4.8162 3.1207 4.4040 2.8851 4.5572 5.2567 4.2897 3.0261 4.2346 2.9625 1.8754 1.4169 1.1154 1.0817 1.3934 2.0368 4.1726 3.9937 2.2930 3.5952 2.8415 2.7711 2.6086 2.8153 3.1524 3.4958 3.2068 4.3378 5.1787 3.5886 2.7701 3.0884 5.8739 4.4447 4.8383 10.9159 2.6521 2.1016 2.2758 1.6110 2.8336 2.7918 1.6131 2.7831 1.2480 2.5954 2.7679 1.8323 1.2681 2.6102 1.2446 1.3533 1.3608 2.0748 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