Gaussian 09 GINC-KIMIK2070 CBGUSER 000034613 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 290.2081999999998 0 1 AuxInfo=1/0/N:23,16,17,21,22,18,19,13,11,7,12,20,15,6,8,10,9,5,14,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:42OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s2s6;s9;s1s8;s10s11;s3s8;s14;s4;s4;s15;s15;;s18s20;s19s20;s20;s7;s7;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s2;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32476.inp" -scrdir="/scratch/" chk=000034613.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034613 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 23 23 23 9 12 10 37 14 7 16 17 6 8 9 7 10 24 25 12 14 11 13 13 26 27 28 15 18 19 29 30 31 32 33 34 21 35 22 36 21 22 23 38 39 40 41 42 1.3627 1.3588 1.3652 0.9725 1.2506 1.4618 1.4627 1.4627 1.4059 1.4198 1.391 1.4968 1.4017 1.0984 1.0905 1.3757 1.4337 1.3937 1.3973 1.398 1.0835 1.0806 1.0879 1.5053 1.3699 1.3701 1.0941 1.0959 1.0968 1.0957 1.0957 1.0963 1.3949 1.0842 1.3951 1.0849 1.3949 1.3948 1.4915 1.0868 1.0868 1.0954 1.0944 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 16 6 6 8 5 5 7 4 4 4 6 6 24 5 5 12 1 1 5 2 2 6 9 9 13 1 1 8 10 10 11 3 3 8 14 14 18 4 4 4 29 29 30 4 4 4 32 32 33 15 15 21 15 15 22 21 21 22 18 18 20 19 19 20 20 20 20 40 40 41 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 12 37 16 17 17 8 9 9 7 10 10 6 24 25 24 25 25 12 14 14 5 11 11 6 13 13 13 26 26 8 27 27 11 28 28 8 15 15 18 19 19 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 22 36 36 22 23 23 20 38 38 20 39 39 40 41 42 41 42 42 106.8669 109.1475 110.4789 110.4845 110.4327 135.6885 118.542 105.7695 122.1768 118.6616 119.1616 112.1926 109.5173 109.4079 106.9281 112.245 106.3276 106.3779 129.1698 124.4522 110.2432 125.652 124.1048 120.3207 118.6271 121.0521 116.3993 121.9255 121.6752 110.7425 115.4054 133.8521 121.2402 120.2813 118.4785 121.0885 115.8362 123.0752 118.1574 118.1458 123.6968 113.3087 112.0584 109.8903 108.4237 105.286 107.5029 110.5737 110.5425 112.2746 106.5689 108.3613 108.3161 118.1532 123.7441 118.1025 118.1528 123.2219 118.6253 120.0004 119.9966 120.0029 120.0034 119.3264 120.6702 119.9934 119.3221 120.6844 111.1516 110.0695 111.1385 108.6841 106.9896 108.7064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 9 9 37 37 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 8 8 9 9 6 6 9 9 6 6 8 8 5 5 5 10 10 10 5 5 7 7 5 5 14 14 5 5 12 12 1 1 5 5 2 2 6 6 9 9 26 26 3 3 8 8 14 14 19 19 14 14 18 18 15 15 35 35 15 15 36 36 22 22 23 23 21 21 23 23 21 21 21 22 22 22 1 1 1 1 2 2 4 4 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 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 12 12 10 10 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 5 11 8 27 6 13 6 24 25 6 24 25 29 30 31 29 30 31 32 33 34 32 33 34 7 10 7 10 12 14 12 14 1 11 1 11 4 24 25 4 24 25 2 13 2 13 1 27 1 27 3 15 3 15 13 26 13 26 11 28 11 28 10 28 10 28 18 19 18 19 21 35 21 35 22 36 22 36 20 38 20 38 20 39 20 39 18 38 18 38 19 39 19 39 40 41 42 40 41 42 0.0105 -179.9928 -0.0053 -179.9817 179.8621 -0.2359 -59.9987 -178.569 65.2559 177.4992 58.9288 -57.2463 63.9211 -59.1645 -178.6169 -173.5464 63.368 -56.0844 -59.4094 -177.1801 61.7451 178.0614 60.2907 -60.7841 0.0272 -179.992 -179.9622 0.0186 -179.9824 0.0387 0.0079 -179.971 179.9808 -0.0159 -0.0115 179.9918 134.9994 -104.9129 11.3172 -44.9813 75.1064 -168.6635 179.8976 -0.0019 -0.121 179.9795 -0.0018 179.9687 179.9784 -0.0512 89.9917 -90.0145 -89.9837 90.0101 179.9996 0.0059 -0.0042 -179.9979 -179.9202 0.085 -0.0189 179.9863 0.0216 -179.9836 -179.9848 0.0101 179.9809 -0.0223 -0.0131 179.9836 179.9948 0.1262 -0.0017 -179.8704 -179.9878 -0.0036 0.0088 179.9929 -0.0058 179.9339 179.8703 -0.1899 -0.0083 -179.8939 -179.9932 0.1212 0.0061 -179.9328 179.968 0.0291 0.0011 179.8851 -179.9608 -0.0768 149.7096 -89.8228 30.6643 -30.3285 90.1391 -149.3738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13833 LenP2D= 44009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.87D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00190 0.00479 0.00733 0.00819 0.00948 0.01466 0.01563 0.01680 0.01711 0.01917 0.01992 0.02075 0.02111 0.02131 0.02135 0.02145 0.02160 0.02170 0.02179 0.02227 0.02300 0.02342 0.02367 0.02453 0.02493 0.02568 0.02655 0.02920 0.03514 0.04923 0.06086 0.06743 0.07041 0.07101 0.07212 0.07292 0.07538 0.07554 0.09845 0.13199 0.14908 0.15611 0.15872 0.15906 0.15955 0.15985 0.16000 0.16000 0.16003 0.16004 0.16007 0.16014 0.16036 0.16045 0.16090 0.16129 0.16314 0.17746 0.18573 0.19605 0.21789 0.22148 0.22682 0.23252 0.23611 0.23868 0.24323 0.24580 0.24623 0.24864 0.25231 0.25571 0.26990 0.30473 0.31561 0.33176 0.33230 0.33579 0.33861 0.34024 0.34074 0.34144 0.34169 0.34184 0.34242 0.34297 0.34397 0.34556 0.35059 0.35158 0.35187 0.35274 0.35438 0.35567 0.35588 0.35920 0.36378 0.36616 0.37042 0.38776 0.40586 0.42243 0.42613 0.43570 0.44375 0.45160 0.45538 0.46239 0.46538 0.46752 0.47492 0.49373 0.49870 0.50832 0.51394 0.52075 0.52926 0.61731 0.82512 RFO step: Lambda=-1.00623692D-08. 1 2 3 0.00254826 0.00001340 0.00000000 0.00001294 0.00000004 0.00000004 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 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 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 2.68563 2.63621 2.66156 1.86848 2.40803 2.82610 2.78724 2.78703 2.69475 2.79369 2.70041 2.87282 2.68995 2.08547 2.09793 2.62938 2.80995 2.63824 2.68855 2.66239 2.06441 2.05352 2.07361 2.84001 2.68391 2.68736 2.08663 2.11620 2.08911 2.08717 2.08953 2.11755 2.66791 2.06930 2.65555 2.06932 2.67961 2.68939 2.86734 2.07207 2.07283 2.08896 2.09184 2.08475 1.84062 1.93129 1.97865 1.95352 1.96080 2.37265 2.07459 1.83479 2.18866 2.02601 2.06837 1.94555 1.85968 1.95947 1.88321 1.92230 1.89017 1.85451 2.28738 2.13252 1.93067 2.16877 2.18371 2.02944 2.09945 2.15420 2.02340 2.12624 2.13354 1.96409 2.01799 2.29954 2.10363 2.09205 2.08749 2.11710 2.08903 2.07649 2.15016 2.06177 2.06978 1.91735 1.98031 1.90836 1.88777 1.88080 1.88649 1.91099 1.91062 1.98492 1.88587 1.88812 1.88070 2.10201 2.09306 2.08735 2.10597 2.06172 2.11548 2.06106 2.11607 2.10605 2.11442 2.08578 2.08294 2.11284 2.08860 2.08174 1.94327 1.93681 1.94865 1.86711 1.88569 1.87890 -0.01291 3.12035 0.01355 3.10216 3.10779 -0.04821 -1.29373 2.93901 0.87251 2.74939 0.69896 -1.36755 0.99407 -1.12126 3.05472 -3.05282 1.11504 -0.99216 -0.99658 -3.06097 1.11772 3.03713 0.97273 -1.13176 0.00174 3.12472 -3.07936 0.04363 -3.08614 0.19856 0.00058 -2.99791 3.10574 -0.02744 0.00771 -3.12547 1.69206 -2.55496 -0.49500 -1.43052 0.60565 2.66561 3.09483 -0.03185 -0.06402 3.09248 -0.00895 -3.08649 3.00523 -0.07231 0.48880 -2.68889 -2.49030 0.61520 -3.13702 0.00779 -0.00496 3.13985 -3.12599 0.01979 0.00012 -3.13729 0.01848 -3.12729 -3.12634 0.01107 -2.67847 0.40392 0.49862 -2.70217 3.09513 -0.00414 0.01299 -3.08627 -3.10897 0.02626 -0.02379 3.11144 0.00741 -3.12360 3.10681 -0.02420 0.01441 -3.13075 -3.12062 0.01740 -0.01689 3.11413 3.12389 -0.02827 0.00603 -3.13201 -3.13476 0.01039 2.28333 -1.92214 0.17405 -0.85909 1.21862 -2.96838 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00000 -0.00005 -0.00005 0.00001 0.00001 -0.00009 -0.00006 0.00000 0.00004 -0.00002 -0.00005 -0.00001 -0.00005 -0.00010 -0.00004 -0.00010 -0.00004 0.00007 0.00008 0.00001 0.00002 -0.00007 -0.00005 -0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00005 0.00002 -0.00005 0.00000 -0.00006 0.00001 -0.00005 0.00001 -0.00006 -0.00002 0.00005 -0.00001 0.00005 0.00019 0.00018 0.00017 0.00018 0.00017 0.00016 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00006 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00009 0.00000 -0.00008 0.00008 -0.00001 -0.00001 0.00002 0.00008 -0.00002 -0.00006 0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00019 -0.00020 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00006 -0.00004 0.00010 -0.00017 -0.00003 0.00021 -0.00007 -0.00001 0.00002 0.00002 0.00042 0.00050 -0.00023 -0.00022 -0.00025 -0.00022 -0.00021 -0.00024 -0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00002 -0.00003 0.00003 -0.00001 -0.00006 -0.00008 -0.00007 -0.00009 0.00008 0.00002 0.00009 0.00003 0.00005 0.00004 0.00007 0.00009 0.00009 0.00011 0.00008 -0.00001 0.00004 -0.00005 0.00003 0.00004 0.00004 0.00005 -0.00028 -0.00036 -0.00030 -0.00037 -0.00008 -0.00008 0.00000 0.00000 -0.00007 -0.00004 0.00002 0.00005 -0.00002 -0.00004 -0.00002 -0.00004 0.00014 0.00021 0.00021 0.00028 0.00016 0.00004 0.00009 -0.00003 -0.00017 -0.00006 -0.00010 0.00000 -0.00001 -0.00005 0.00010 0.00007 0.00004 0.00007 -0.00007 -0.00004 -0.00005 -0.00001 0.00002 0.00006 0.00003 0.00001 -0.00004 -0.00007 -0.01094 -0.01122 -0.01092 -0.01086 -0.01115 -0.01084 2.68560 2.63621 2.66158 1.86848 2.40805 2.82611 2.78724 2.78704 2.69475 2.79376 2.70041 2.87282 2.68996 2.08547 2.09792 2.62937 2.80992 2.63824 2.68854 2.66239 2.06441 2.05352 2.07360 2.84001 2.68386 2.68741 2.08664 2.11619 2.08911 2.08717 2.08952 2.11755 2.66799 2.06930 2.65546 2.06933 2.67953 2.68947 2.86733 2.07205 2.07285 2.08904 2.09183 2.08469 1.84062 1.93127 1.97861 1.95355 1.96080 2.37269 2.07458 1.83476 2.18868 2.02601 2.06835 1.94551 1.85969 1.95947 1.88322 1.92230 1.89019 1.85451 2.28736 2.13255 1.93070 2.16874 2.18372 2.02943 2.09945 2.15421 2.02340 2.12622 2.13356 1.96409 2.01799 2.29954 2.10362 2.09205 2.08751 2.11711 2.08901 2.07651 2.15016 2.06177 2.06978 1.91734 1.98030 1.90836 1.88776 1.88080 1.88651 1.91098 1.91061 1.98492 1.88587 1.88813 1.88070 2.10201 2.09307 2.08734 2.10597 2.06170 2.11550 2.06107 2.11627 2.10585 2.11441 2.08579 2.08294 2.11284 2.08859 2.08175 1.94321 1.93677 1.94875 1.86693 1.88566 1.87911 -0.01298 3.12034 0.01358 3.10218 3.10821 -0.04771 -1.29396 2.93879 0.87227 2.74917 0.69874 -1.36779 0.99404 -1.12126 3.05470 -3.05283 1.11505 -0.99218 -0.99657 -3.06096 1.11773 3.03716 0.97278 -1.13172 0.00175 3.12470 -3.07933 0.04361 -3.08620 0.19848 0.00051 -2.99800 3.10582 -0.02742 0.00780 -3.12544 1.69211 -2.55492 -0.49494 -1.43042 0.60573 2.66572 3.09491 -0.03186 -0.06398 3.09244 -0.00892 -3.08646 3.00527 -0.07226 0.48852 -2.68924 -2.49060 0.61482 -3.13710 0.00771 -0.00496 3.13984 -3.12606 0.01974 0.00014 -3.13724 0.01846 -3.12733 -3.12636 0.01103 -2.67833 0.40413 0.49884 -2.70189 3.09528 -0.00410 0.01308 -3.08630 -3.10913 0.02620 -0.02389 3.11144 0.00739 -3.12365 3.10691 -0.02413 0.01445 -3.13068 -3.12069 0.01736 -0.01694 3.11412 3.12392 -0.02821 0.00607 -3.13200 -3.13480 0.01032 2.27240 -1.93336 0.16313 -0.86995 1.20748 -2.97922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.022635 0.002548 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.376219e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 22 23 23 23 9 12 10 37 14 7 16 17 6 8 9 7 10 24 25 12 14 11 13 13 26 27 28 15 18 19 29 30 31 32 33 34 21 35 22 36 21 22 23 38 39 40 41 42 1.4212 1.395 1.4084 0.9888 1.2743 1.4955 1.4749 1.4748 1.426 1.4784 1.429 1.5202 1.4235 1.1036 1.1102 1.3914 1.487 1.3961 1.4227 1.4089 1.0924 1.0867 1.0973 1.5029 1.4203 1.4221 1.1042 1.1198 1.1055 1.1045 1.1057 1.1206 1.4118 1.095 1.4053 1.095 1.418 1.4232 1.5173 1.0965 1.0969 1.1054 1.107 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 7 7 16 6 6 8 5 5 7 4 4 4 6 6 24 5 5 12 1 1 5 2 2 6 9 9 13 1 1 8 10 10 11 3 3 8 14 14 18 4 4 4 29 29 30 4 4 4 32 32 33 15 15 21 15 15 22 21 21 22 18 18 20 19 19 20 20 20 20 40 40 41 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 12 37 16 17 17 8 9 9 7 10 10 6 24 25 24 25 25 12 14 14 5 11 11 6 13 13 13 26 26 8 27 27 11 28 28 8 15 15 18 19 19 29 30 31 30 31 31 32 33 34 33 34 34 21 35 35 22 36 36 22 23 23 20 38 38 20 39 39 40 41 42 41 42 42 105.4595 110.6548 113.3682 111.9287 112.3453 135.9429 118.8652 105.1258 125.401 116.0821 118.5087 111.4716 106.552 112.2694 107.9003 110.1396 108.299 106.2557 131.0574 122.1846 110.6193 124.2614 125.1174 116.2785 120.2897 123.4263 115.9323 121.8246 122.2429 112.5338 115.6226 131.7538 120.5292 119.8657 119.6046 121.3008 119.6929 118.9742 123.1952 118.1307 118.5897 109.8563 113.4636 109.3407 108.1612 107.7619 108.0877 109.4917 109.4704 113.7275 108.0522 108.1813 107.7559 120.4365 119.9233 119.5961 120.6633 118.1278 121.2079 118.0902 121.242 120.6678 121.1474 119.5062 119.3436 121.0567 119.6678 119.2752 111.3414 110.9712 111.6496 106.9773 108.0421 107.653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 9 9 37 37 16 16 16 17 17 17 7 7 7 17 17 17 7 7 7 16 16 16 8 8 9 9 6 6 9 9 6 6 8 8 5 5 5 10 10 10 5 5 7 7 5 5 14 14 5 5 12 12 1 1 5 5 2 2 6 6 9 9 26 26 3 3 8 8 14 14 19 19 14 14 18 18 15 15 35 35 15 15 36 36 22 22 23 23 21 21 23 23 21 21 21 22 22 1 1 1 1 2 2 4 4 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 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 12 12 10 10 7 7 7 7 7 7 16 16 16 16 16 16 17 17 17 17 17 17 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 5 11 8 27 6 13 6 24 25 6 24 25 29 30 31 29 30 31 32 33 34 32 33 34 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0.5951 130.8252 -110.1306 9.9721 -49.2223 69.8219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:23,16,17,21,22,18,19,13,11,7,12,20,15,6,8,10,9,5,14,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:42OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s2s6;s9;s1s8;s10s11;s3s8;s14;s4;s4;s15;s15;;s18s20;s19s20;s20;s7;s7;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s2;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.461409 0.000000 4.388558 6.177827 0.000000 5.854967 2.675445 4.961227 0.000000 2.259179 3.669413 3.349044 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4.317582 4.559524 2.636902 4.866402 5.565050 4.041440 4.484898 5.860939 3.390266 2.519489 6.662807 6.630584 8.577313 7.979999 7.951692 10.053386 0.000000 5.015941 3.790116 2.141289 2.174258 2.783922 2.169282 1.110178 3.071881 4.186521 3.410985 4.985956 4.445307 4.643461 2.824049 4.145423 2.712252 2.906188 5.074385 4.841352 6.841995 6.349051 6.163700 8.319150 1.794364 0.000000 2.783178 4.646788 6.567692 6.185920 3.493612 4.014837 5.531106 4.475978 2.179678 3.462368 1.092440 4.097764 2.195593 5.946561 6.942952 6.413328 7.550517 6.936795 8.231615 9.311098 8.193310 9.304678 10.664030 5.939153 6.062364 0.000000 2.106673 7.041023 4.093717 6.270640 3.371111 4.776088 5.634880 2.265100 3.248527 5.700831 4.532943 1.086678 5.621800 2.942281 2.977732 5.648293 7.603117 2.858709 4.066504 4.762599 3.872876 4.822384 6.049300 6.555572 5.298405 4.887184 0.000000 4.645068 2.692635 6.847438 5.278779 3.932866 3.486884 4.716786 5.361009 3.382782 2.187012 2.171743 5.619872 1.097305 6.618519 7.884939 6.023556 6.359772 8.109207 9.114853 10.522866 9.471569 10.337710 11.964265 4.713143 5.571665 2.533987 6.626816 0.000000 4.437388 4.462930 3.680624 2.121574 2.843497 2.780926 2.716148 2.997015 3.829281 3.769944 4.628352 3.975407 4.583091 3.255713 3.933938 1.104199 3.401919 3.966765 5.109176 6.114336 5.149321 6.072023 7.466960 3.745109 2.979650 5.549482 4.762287 5.503051 0.000000 5.698326 5.277657 3.130424 2.178258 3.897241 3.663069 2.834517 3.700853 5.167701 4.855693 6.090678 4.907962 5.936649 3.183676 3.696898 1.119843 2.800092 4.094993 4.453376 5.696549 5.097568 5.393109 7.012294 3.747202 2.608131 7.084829 5.551698 6.869801 1.801149 0.000000 6.212516 5.070984 4.770089 2.116044 4.501190 4.045509 3.428061 4.699192 5.521611 4.835289 6.142507 5.736386 5.821778 4.639564 5.137560 1.105510 2.676021 5.157362 6.067021 6.922347 6.096964 6.885977 8.133270 4.201870 3.756853 7.069205 6.465741 6.586230 1.784990 1.801368 0.000000 7.503848 3.526903 5.312486 2.117090 5.201251 3.929887 2.684860 5.963391 6.343237 4.243579 6.575504 7.255825 5.620211 5.910982 7.020749 3.398549 1.104482 7.662317 7.703223 9.398173 8.825520 8.862953 10.761699 2.273343 3.286272 7.620286 8.206518 6.111560 4.220519 3.822710 3.658025 0.000000 7.722708 4.645863 5.570589 2.117761 5.582809 4.565493 3.415209 6.105993 6.725724 5.068460 7.099176 7.348903 6.335941 5.946867 6.753672 2.669508 1.105729 7.147708 7.457697 8.766168 8.150171 8.426998 10.012313 3.550428 3.894291 8.112197 8.207102 6.904546 3.660721 3.111640 2.416497 1.788691 0.000000 7.472304 4.802720 4.370084 2.181925 5.222781 4.280354 2.811130 5.535298 6.558926 5.097941 7.142817 6.898452 6.480364 5.062970 5.935705 2.811811 1.120560 6.650583 6.403007 8.061204 7.669722 7.460585 9.356438 2.888196 2.825120 8.222400 7.701560 7.190782 3.831132 2.700994 3.138441 1.802188 1.798336 0.000000 3.747424 7.198262 4.005701 5.355853 3.898606 4.941950 5.335564 2.776042 4.323806 6.055769 5.577574 2.699122 6.335281 2.806335 2.183537 4.222074 6.556517 1.095025 3.439937 3.450195 2.172393 3.913234 4.729616 6.427069 5.023885 6.142245 2.610236 7.364083 3.416722 4.008219 4.744577 7.419230 6.876608 6.618465 0.000000 6.066208 8.164762 2.520316 6.148369 5.319835 5.949437 5.589475 4.083007 6.345899 7.346224 7.683776 4.728577 8.105846 2.671396 2.165580 5.533786 6.755300 3.427710 1.095039 3.460300 3.910917 2.183691 4.737717 6.342923 4.572224 8.488104 4.625268 9.187655 5.471432 4.631120 6.370423 7.480278 7.432110 6.161921 4.334319 0.000000 6.016469 0.988757 6.591305 4.167614 4.400750 3.247349 3.760241 5.846495 4.597650 1.985895 3.896423 6.589324 2.493833 6.730657 8.105043 5.343473 4.812876 8.542944 9.188164 10.835962 9.922942 10.478610 12.310887 3.326214 4.772905 4.631083 7.673016 2.301934 5.254608 6.192308 5.829885 4.270585 5.368844 5.688088 7.936263 9.099090 0.000000 5.945236 9.639471 5.785915 7.465777 6.366995 7.387771 7.597920 5.123416 6.742168 8.537562 7.985322 4.873724 8.810579 4.740395 3.447145 6.150879 8.464679 2.172631 3.912494 2.176427 1.096491 3.432487 2.763646 8.687602 7.144229 8.437140 4.331668 9.823151 5.550663 5.699810 6.431626 9.440495 8.637937 8.354286 2.492761 5.007043 10.394546 0.000000 7.633869 10.403651 4.894859 8.076871 7.341604 8.116986 7.800873 5.949304 8.202686 9.517344 9.592149 6.241873 10.177484 4.677632 3.447266 7.137948 8.644245 3.915700 2.168831 2.180666 3.431676 1.096895 2.755606 8.648585 6.856065 10.286405 5.780571 11.274467 7.025930 6.176100 7.732001 9.513509 9.111152 8.021897 5.010069 2.515681 11.329761 4.340884 0.000000 8.812229 11.886300 6.874602 9.278968 8.782571 9.610702 9.360821 7.402531 9.503223 10.960865 10.860232 7.497663 11.528658 6.359345 4.897156 8.042411 9.864576 4.552524 4.164619 2.178319 3.348348 2.812648 1.105428 10.328396 8.586570 11.463574 6.923711 12.605717 7.862735 7.173674 8.328792 10.871884 10.065221 9.353030 5.464965 4.910545 12.776222 3.621444 2.690626 0.000000 8.266208 12.068979 7.042166 9.816083 8.667627 9.698141 9.697079 7.215255 9.174539 10.998581 10.535203 7.007480 11.381837 6.358815 4.880714 8.634310 10.598831 4.454332 4.248949 2.174835 3.227647 2.942861 1.106957 10.684188 8.928712 11.010200 6.229421 12.453852 8.257502 7.860205 9.054904 11.551823 10.910636 10.170897 5.337527 5.047654 12.913711 3.437451 2.937736 1.778180 0.000000 8.141879 11.728436 7.189014 9.297497 8.473727 9.438897 9.431457 7.120509 8.971349 10.690688 10.273474 6.956289 11.073183 6.387458 4.901983 7.971134 10.082159 4.081184 4.638420 2.180473 2.673375 3.470793 1.103203 10.477596 8.802610 10.750864 6.291667 12.115835 7.582003 7.291023 8.201050 11.102149 10.230003 9.757903 4.758467 5.610424 12.546778 2.421450 3.817897 1.787297 1.784116 0.000000 0.4605039 0.1497401 0.1244200 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= 259 259 260 260 260 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13360 LenP2D= 42055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 256 256 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1014.06064708180 -1014.18891075095 -0.128263669145 -1014.27602136443 -0.087110613483 -1012.27112929189 2.004892072540 -1014.24416436991 -1.973035078021 -1014.44070596347 -0.196541593556 -1014.45036667062 -0.009660707151 -1014.45208705550 -0.001720384883 -1014.45237700953 -0.000289954033 -1014.45239479218 -0.000017782651 -1014.45251867647 -0.000123884287 -1014.45252433416 -0.000005657686 -1014.45252102305 0.000003311103 -1014.45252552985 -0.000004506795 -1014.45252569767 -0.000000167821 -1014.45252570260 -0.000000004935 -1014.45252570280 -0.000000000196 -1014.45252570285 -0.000000000050 -1014.45252570289 -0.000000000038 -1014.45252570 19 1.011371705590e+03 -6.195495940698e+03 2.254741661340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.74559680e-01 -4.54440134e-01 -1.47528480e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0.019589165 0.037452497 -0.018210396 -0.002714428 -0.024371351 0.011957142 0.008998453 0.007334832 0.035272114 -0.003812440 -0.006045547 -0.003345374 0.010498535 -0.024047710 0.001265880 -0.010854245 -0.011437326 0.004471631 0.012102901 -0.004859615 0.005396172 -0.001662961 0.017955934 -0.012685676 0.030669623 -0.006727761 -0.011851323 -0.005440780 0.014110472 0.000948388 0.001810270 0.002794800 -0.001580748 -0.023306702 0.005664740 0.009215475 0.010336383 0.017674436 -0.010262681 -0.041654841 -0.018187683 0.013037915 0.058945238 0.024481888 0.016016800 0.003919075 -0.010525156 -0.008403781 0.009135719 -0.006490781 0.001175260 -0.009853441 -0.005423197 -0.036250723 -0.035156840 -0.011572992 0.014300727 -0.011966063 -0.007416554 -0.009497788 0.007095694 0.002177609 -0.010628736 -0.000977757 0.000931536 0.013533539 -0.004542469 -0.006765782 -0.003339233 0.000936981 -0.005718426 0.006854137 -0.014613578 0.011246284 0.002856993 0.003305973 0.004661787 -0.002777923 -0.004340658 0.001623825 0.001842926 0.006147976 -0.003008216 -0.002085426 0.005340016 0.006037316 0.001199070 -0.014310551 0.006990353 -0.001392974 -0.000898657 -0.006446353 -0.000804962 0.002753789 0.000968167 0.005865627 -0.000346977 -0.004245818 -0.004464290 -0.015589263 0.003113879 0.003026122 0.008323629 0.003225915 0.001454670 0.007212400 0.003000891 0.005026126 0.015824546 -0.004779396 -0.005721702 -0.002277894 -0.001777443 -0.006313713 -0.006075722 -0.002593229 0.001436727 -0.005194260 -0.001901406 0.003084578 -0.007088589 0.003677112 -0.003278643 -0.000267249 -0.000782532 -0.006341927 0.058945238 0.012941461 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1014.49508125400 -1014.49507551047 0.000005743533 -1014.49518783925 -0.000112328778 -1014.49519339306 -0.000005553813 -1014.49519178332 0.000001609742 -1014.49519351384 -0.000001730518 -1014.49519357680 -0.000000062959 -1014.49519357786 -0.000000001065 -1014.49519357796 -0.000000000096 -1014.49519357800 -0.000000000039 -1014.49519357797 0.000000000030 -1014.49519358 11 1.009531948760e+03 -6.053975749886e+03 2.185255054584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.838401 -18.790496 -18.749189 -13.971125 -9.992115 -9.974777 -9.968701 -9.964091 -9.931427 -9.929934 -9.929296 -9.922501 -9.921232 -9.920017 -9.918227 -9.916907 -9.915215 -9.914230 -9.913578 -9.902393 -9.898230 -9.893082 -9.892231 -1.028479 -0.969181 -0.943002 -0.816959 -0.791225 -0.786679 -0.747618 -0.716664 -0.695559 -0.685814 -0.680824 -0.642720 -0.620273 -0.617977 -0.591150 -0.574286 -0.558729 -0.557929 -0.537910 -0.518604 -0.498521 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13239 0.85924 0.95738 0.89813 1.00347 1.19477 1.22148 0.17056 0.36278 0.41944 1.13231 0.85943 0.94825 0.90181 1.01543 1.17714 1.26126 0.22037 0.42166 0.49122 1.13254 0.85913 0.97319 0.88481 1.33957 0.99604 1.02741 0.45080 0.33101 0.24451 1.15941 0.83092 0.83439 0.71991 1.11614 0.88503 1.00221 0.28527 0.06451 0.18598 1.17431 0.81376 0.74600 0.49960 0.88703 0.89418 0.83841 -0.05283 0.01153 0.14812 1.17434 0.81378 0.75125 0.42362 0.88726 0.88435 0.82051 -0.07879 -0.11242 0.14181 1.17426 0.81407 0.72150 0.75617 0.97025 0.82055 0.86713 0.25587 0.04249 0.13314 1.17429 0.81376 0.74423 0.47604 0.89883 0.88027 0.84971 -0.12422 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0.75082 0.55401 0.91185 0.76623 0.93452 0.06471 0.25428 0.19531 1.17438 0.81403 0.74972 0.56779 0.93392 0.76410 0.91653 0.15567 0.24687 0.03757 1.17419 0.81432 0.72343 0.73251 0.88115 0.92608 0.92620 0.16024 0.22750 0.23985 0.51278 0.25712 0.50742 0.20644 0.51120 0.23331 0.51045 0.18866 0.51294 0.26699 0.51544 0.25236 0.50867 0.29290 0.51382 0.27018 0.51373 0.25474 0.51368 0.27064 0.50924 0.30121 0.51519 0.22137 0.51094 0.21576 0.48553 0.16001 0.51593 0.24886 0.51530 0.25038 0.50762 0.25898 0.50623 0.25652 0.51088 0.26195 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 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 -0.219647 -0.428885 -0.239006 -0.083762 0.039885 0.294291 -0.555438 0.160914 0.144849 0.140309 -0.355279 -0.315139 -0.396925 0.020593 0.306057 -0.627402 -0.623775 -0.371753 -0.369515 0.431224 -0.420150 -0.360594 -0.805470 0.230097 0.286144 0.255490 0.300891 0.220065 0.232198 0.198429 0.215992 0.231534 0.215674 0.189549 0.263438 0.273303 0.354459 0.235206 0.234319 0.233402 0.237255 0.227172 0.00000 -3.64761291e-01 5.14732232e-01 -1.03251053e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9271 1.3083 -2.6244 3.0755 -94.3974 -136.6619 -136.0595 -2.4269 3.8850 -1.7605 27.9756 -14.2890 -13.6866 -2.4269 3.8850 -1.7605 68.4358 64.2614 23.7767 8.3398 42.9616 -7.5102 -11.0637 28.3121 17.0471 -5.1152 -6279.2425 -2475.0296 -1001.2752 368.1515 -358.9072 534.1797 353.6504 -366.4731 358.4969 -1830.8355 -1472.1263 -592.4745 53.8209 -132.4200 163.1443 0 -1014.4951936 3.633E-9 7.08E-6 20.7991626,-10.6235274,-10.1756352,-1.8043712,2.8883716,-1.3088595 C01 [X(C19H19N1O3)] -0.3647613 0.5147322 -1.0325105 @ 0.000013522 -0.000002149 0.000009080 -0.000001003 -0.000012706 -0.000005417 -0.000000529 -0.000003204 0.000003914 0.000007234 -0.000001212 -0.000005035 0.000014133 -0.000005251 0.000006741 -0.000002399 -0.000001424 0.000004547 -0.000001820 0.000004464 0.000004388 -0.000013859 0.000008738 -0.000000923 -0.000013296 0.000004140 -0.000003214 0.000000238 0.000008941 0.000002175 0.000002761 -0.000001991 0.000004416 -0.000002132 -0.000004144 0.000005839 -0.000000424 -0.000002045 0.000002412 0.000002045 -0.000002476 -0.000012364 0.000003289 0.000001218 -0.000002886 -0.000009538 -0.000000252 -0.000004695 -0.000002906 -0.000009441 0.000001655 0.000013518 0.000005972 0.000009013 -0.000019555 0.000006850 -0.000003225 0.000008420 -0.000010488 -0.000033979 -0.000011937 0.000004796 0.000002194 0.000009476 0.000004289 0.000013445 0.000008212 -0.000022443 -0.000014323 -0.000003308 -0.000002326 -0.000000569 -0.000000562 -0.000002575 -0.000001661 0.000000020 0.000001425 0.000005131 0.000001107 0.000001082 0.000002453 0.000000040 -0.000001091 0.000003872 0.000001011 0.000001074 -0.000000645 0.000002564 0.000000334 -0.000002932 0.000001556 0.000001965 -0.000002099 -0.000001281 -0.000001289 -0.000003631 -0.000000677 0.000000389 -0.000004042 -0.000000702 -0.000001151 -0.000004777 0.000001150 0.000002030 0.000001437 -0.000000738 -0.000003267 -0.000000850 0.000001200 0.000003541 0.000007755 0.000000658 -0.000003825 0.000000879 -0.000002265 -0.000007773 -0.000000377 -0.000002466 0.000011290 0.000001233 -0.000001299 0.000013955 0.000007755 0.000000544 0.000016031 0.000007309 290.2081999999998 AuxInfo=1/0/N:23,16,17,21,22,18,19,13,11,7,12,20,15,6,8,10,9,5,14,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:42OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s2s6;s9;s1s8;s10s11;s3s8;s14;s4;s4;s15;s15;;s18s20;s19s20;s20;s7;s7;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s2;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000034613 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:23,16,17,21,22,18,19,13,11,7,12,20,15,6,8,10,9,5,14,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:42OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s2s6;s9;s1s8;s10s11;s3s8;s14;s4;s4;s15;s15;;s18s20;s19s20;s20;s7;s7;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s2;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29965.inp" -scrdir="/scratch/" chk=000034613-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000034613 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000045 0.116348 0.026711 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.228486e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.6935426275 268 628 268 82 82 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 42 42 42 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 0 290.2081999999998 AuxInfo=1/0/N:23,16,17,21,22,18,19,13,11,7,12,20,15,6,8,10,9,5,14,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:42OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s2s6;s9;s1s8;s10s11;s3s8;s14;s4;s4;s15;s15;;s18s20;s19s20;s20;s7;s7;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s2;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.561833 0.000000 4.651933 5.652674 0.000000 5.667247 3.278151 3.951836 0.000000 2.343528 3.690100 3.165332 3.471733 0.000000 3.674535 2.405238 3.508842 2.492394 1.426000 0.000000 4.959935 2.774825 3.132982 1.495506 2.618439 1.520229 0.000000 2.317291 5.078752 2.409076 4.104318 1.478359 2.692404 3.375690 0.000000 1.421176 4.150564 4.429750 4.653579 1.428994 2.458240 3.895670 2.308696 0.000000 4.155037 1.408437 4.898708 3.249770 2.417561 1.423461 2.530424 3.875336 2.742372 0.000000 2.490542 3.744161 5.624539 5.135519 2.507266 2.922643 4.439013 3.667852 1.396096 2.458756 0.000000 1.395024 5.955877 3.600620 5.345604 2.296338 3.712144 4.664404 1.391408 2.241155 4.615102 3.590607 0.000000 3.724286 2.455434 5.794122 4.523765 2.835949 2.506307 3.868379 4.266363 2.377884 1.422719 1.408878 4.587777 0.000000 3.720863 5.849654 1.274277 4.189640 2.698944 3.488489 3.544827 1.486960 3.770781 4.860659 5.096035 2.520145 5.524907 0.000000 4.422765 7.233231 2.404093 5.237176 3.969612 4.864972 4.874887 2.575797 4.829025 6.217656 6.205265 3.053702 6.789451 1.502871 0.000000 5.405302 4.492347 3.730311 1.474942 3.542835 3.120973 2.482295 3.723825 4.695240 4.110997 5.429303 4.870776 5.160170 3.651365 4.347691 0.000000 7.104907 3.984515 4.730728 1.474835 4.854189 3.771559 2.461517 5.410847 6.075066 4.374181 6.494509 6.715431 5.728387 5.236345 6.203183 2.450436 0.000000 4.386943 7.737578 3.670111 5.703594 4.392984 5.401684 5.595800 3.064913 4.989251 6.642993 6.323013 3.127374 7.043660 2.571572 1.420262 4.576161 6.771465 0.000000 5.681620 8.275415 2.847934 6.145954 5.183362 5.962621 5.746891 3.819834 6.105429 7.356178 7.482729 4.294037 8.018665 2.509239 1.422088 5.311304 6.886492 2.443871 0.000000 6.641163 9.975066 5.083350 7.643222 6.700164 7.635835 7.572737 5.289305 7.355803 8.958526 8.721201 5.320790 9.443319 4.366009 2.864756 6.464669 8.443305 2.464712 2.462435 0.000000 5.600761 9.116264 4.829021 6.911371 5.801274 6.799649 6.915839 4.461787 6.331167 8.038916 7.649477 4.376154 8.417752 3.856548 2.458016 5.673616 7.871866 1.411798 2.816195 1.417987 0.000000 6.652914 9.572711 4.236984 7.281046 6.413771 7.248475 7.037057 5.003439 7.234344 8.631886 8.623524 5.263458 9.241295 3.811476 2.456705 6.282867 7.973778 2.818812 1.405254 1.423164 2.436495 0.000000 7.982466 11.455579 6.566219 9.034167 8.184681 9.129677 9.047608 6.776954 8.778400 10.440013 10.129372 6.706989 10.894002 5.883093 4.381999 7.791253 9.771531 3.859112 3.851366 1.517329 2.558280 2.555492 0.000000 5.736386 2.370441 3.886837 2.096378 3.420381 2.135489 1.103584 4.317581 4.559523 2.636902 4.866402 5.565050 4.041440 4.484897 5.860939 3.390267 2.519489 6.662807 6.630585 8.577313 7.979999 7.951692 10.053386 0.000000 5.015941 3.790116 2.141289 2.174258 2.783923 2.169282 1.110178 3.071880 4.186520 3.410985 4.985956 4.445306 4.643461 2.824049 4.145423 2.712252 2.906187 5.074384 4.841352 6.841995 6.349051 6.163699 8.319150 1.794365 0.000000 2.783178 4.646787 6.567693 6.185920 3.493611 4.014837 5.531106 4.475979 2.179678 3.462368 1.092441 4.097765 2.195592 5.946561 6.942953 6.413328 7.550517 6.936795 8.231616 9.311098 8.193310 9.304678 10.664030 5.939153 6.062364 0.000000 2.106674 7.041023 4.093717 6.270640 3.371112 4.776089 5.634882 2.265101 3.248528 5.700831 4.532943 1.086679 5.621801 2.942281 2.977732 5.648294 7.603117 2.858709 4.066504 4.762599 3.872876 4.822383 6.049301 6.555572 5.298405 4.887185 0.000000 4.645067 2.692635 6.847439 5.278779 3.932866 3.486884 4.716786 5.361009 3.382782 2.187012 2.171743 5.619873 1.097305 6.618518 7.884940 6.023556 6.359772 8.109207 9.114853 10.522866 9.471569 10.337710 11.964265 4.713142 5.571665 2.533987 6.626817 0.000000 4.437387 4.462929 3.680624 2.121574 2.843497 2.780926 2.716148 2.997015 3.829280 3.769943 4.628352 3.975407 4.583091 3.255712 3.933939 1.104200 3.401919 3.966765 5.109177 6.114336 5.149321 6.072023 7.466961 3.745110 2.979650 5.549482 4.762287 5.503051 0.000000 5.698326 5.277656 3.130424 2.178257 3.897242 3.663069 2.834516 3.700853 5.167700 4.855693 6.090678 4.907962 5.936650 3.183676 3.696898 1.119843 2.800091 4.094993 4.453377 5.696549 5.097568 5.393110 7.012295 3.747202 2.608131 7.084829 5.551698 6.869800 1.801149 0.000000 6.212517 5.070984 4.770089 2.116043 4.501190 4.045510 3.428061 4.699192 5.521611 4.835290 6.142508 5.736386 5.821779 4.639564 5.137560 1.105509 2.676021 5.157362 6.067021 6.922346 6.096963 6.885977 8.133271 4.201870 3.756853 7.069205 6.465742 6.586231 1.784991 1.801367 0.000000 7.503848 3.526903 5.312486 2.117090 5.201251 3.929887 2.684859 5.963390 6.343237 4.243579 6.575504 7.255825 5.620211 5.910982 7.020749 3.398549 1.104482 7.662317 7.703223 9.398172 8.825519 8.862952 10.761699 2.273344 3.286272 7.620285 8.206519 6.111560 4.220518 3.822709 3.658025 0.000000 7.722708 4.645863 5.570590 2.117761 5.582809 4.565493 3.415209 6.105993 6.725724 5.068460 7.099176 7.348903 6.335942 5.946867 6.753671 2.669508 1.105730 7.147708 7.457697 8.766167 8.150170 8.426998 10.012313 3.550429 3.894292 8.112197 8.207103 6.904546 3.660721 3.111639 2.416497 1.788692 0.000000 7.472303 4.802720 4.370084 2.181925 5.222781 4.280353 2.811130 5.535297 6.558926 5.097941 7.142817 6.898452 6.480364 5.062969 5.935705 2.811811 1.120559 6.650583 6.403007 8.061204 7.669722 7.460585 9.356439 2.888197 2.825121 8.222400 7.701560 7.190782 3.831132 2.700994 3.138440 1.802188 1.798336 0.000000 3.747425 7.198262 4.005702 5.355854 3.898607 4.941951 5.335565 2.776043 4.323806 6.055769 5.577575 2.699122 6.335281 2.806335 2.183538 4.222075 6.556518 1.095024 3.439938 3.450195 2.172393 3.913234 4.729616 6.427069 5.023885 6.142246 2.610236 7.364084 3.416722 4.008220 4.744578 7.419230 6.876609 6.618465 0.000000 6.066208 8.164761 2.520315 6.148369 5.319835 5.949437 5.589475 4.083007 6.345899 7.346223 7.683776 4.728576 8.105845 2.671397 2.165579 5.533786 6.755299 3.427710 1.095040 3.460301 3.910917 2.183690 4.737718 6.342923 4.572224 8.488105 4.625268 9.187654 5.471432 4.631120 6.370422 7.480277 7.432109 6.161921 4.334319 0.000000 6.016468 0.988757 6.591305 4.167614 4.400750 3.247349 3.760241 5.846494 4.597649 1.985895 3.896423 6.589324 2.493833 6.730656 8.105043 5.343473 4.812876 8.542943 9.188165 10.835962 9.922941 10.478610 12.310887 3.326214 4.772904 4.631083 7.673016 2.301934 5.254607 6.192308 5.829885 4.270584 5.368844 5.688087 7.936263 9.099089 0.000000 5.945237 9.639471 5.785915 7.465776 6.366995 7.387771 7.597920 5.123417 6.742168 8.537562 7.985322 4.873724 8.810579 4.740395 3.447146 6.150879 8.464679 2.172631 3.912494 2.176427 1.096490 3.432488 2.763646 8.687602 7.144229 8.437141 4.331668 9.823151 5.550663 5.699811 6.431627 9.440495 8.637937 8.354286 2.492761 5.007044 10.394546 0.000000 7.633869 10.403650 4.894859 8.076871 7.341604 8.116987 7.800874 5.949304 8.202685 9.517345 9.592148 6.241873 10.177484 4.677632 3.447266 7.137948 8.644245 3.915700 2.168830 2.180666 3.431676 1.096894 2.755606 8.648585 6.856065 10.286405 5.780571 11.274467 7.025930 6.176100 7.732001 9.513509 9.111152 8.021898 5.010069 2.515682 11.329761 4.340883 0.000000 8.812229 11.886299 6.874601 9.278967 8.782571 9.610702 9.360821 7.402531 9.503223 10.960865 10.860231 7.497662 11.528658 6.359345 4.897156 8.042411 9.864576 4.552524 4.164618 2.178319 3.348349 2.812648 1.105427 10.328396 8.586570 11.463574 6.923710 12.605717 7.862735 7.173674 8.328791 10.871883 10.065220 9.353030 5.464965 4.910545 12.776222 3.621444 2.690625 0.000000 8.266209 12.068979 7.042166 9.816083 8.667627 9.698142 9.697079 7.215256 9.174539 10.998581 10.535203 7.007480 11.381837 6.358815 4.880714 8.634311 10.598831 4.454332 4.248949 2.174835 3.227648 2.942862 1.106957 10.684189 8.928712 11.010200 6.229420 12.453852 8.257503 7.860206 9.054904 11.551823 10.910636 10.170897 5.337527 5.047654 12.913711 3.437451 2.937735 1.778180 0.000000 8.141879 11.728435 7.189014 9.297497 8.473727 9.438897 9.431458 7.120509 8.971349 10.690688 10.273474 6.956288 11.073183 6.387458 4.901983 7.971134 10.082159 4.081184 4.638419 2.180472 2.673375 3.470793 1.103202 10.477597 8.802610 10.750864 6.291666 12.115835 7.582003 7.291023 8.201050 11.102148 10.230003 9.757903 4.758466 5.610424 12.546777 2.421449 3.817896 1.787297 1.784116 0.000000 C19H19NO3 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 0 290.2081999999998 AuxInfo=1/0/N:23,16,17,21,22,18,19,13,11,7,12,20,15,6,8,10,9,5,14,4,2,3,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:42OOO1NC3C3CC3C3C3C3C3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4s6;s5;s1s5;s2s6;s9;s1s8;s10s11;s3s8;s14;s4;s4;s15;s15;;s18s20;s19s20;s20;s7;s7;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s19;s2;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4605039 0.1497401 0.1244200 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= 15576 NPrTT= 79941 LenC2= 13360 LenP2D= 42055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.52D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 256 257 257 257 257 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1014.12806404057 -1014.17069001751 -0.042625976948 -1014.11540970160 0.055280315916 -1014.20507198249 -0.089662280890 -1014.40229680961 -0.197224827126 -1014.35805995042 0.044236859198 -1014.47932068895 -0.121260738536 -1014.49359297457 -0.014272285614 -1014.49505410034 -0.001461125776 -1014.49510513757 -0.000051037230 -1014.49512110905 -0.000015971476 -1014.49516875623 -0.000047647181 -1014.49517288575 -0.000004129527 -1014.49516808159 0.000004804166 -1014.49517584381 -0.000007762224 -1014.49517605239 -0.000000208581 -1014.49517606730 -0.000000014909 -1014.49517606760 -0.000000000296 -1014.49517606770 -0.000000000097 -1014.49517606768 0.000000000017 -1014.49517607 20 1.009532057358e+03 -6.053975743465e+03 2.185254967412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652492 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 7.23D+02 1.27D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 2.09D+02 2.23D+00. 126 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.25D+00 1.14D-01. 126 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 6.29D-04 1.88D-03. 90 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 7.84D-08 1.43D-05. 11 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 5.62D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 3.37D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 608 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.206 9.054 212.427 -2.157 22.636 150.936 580.703 -10.375 442.781 -9.912 100.522 305.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6458.600S 2017-05-10T02:44:38.000+02:00 -18.83840 -18.79051 -18.74919 -13.97112 -9.99212 -9.97478 -9.96872 -9.96409 -9.93142 -9.92994 -9.92930 -9.92250 -9.92123 -9.92001 -9.91823 -9.91691 -9.91521 -9.91422 -9.91357 -9.90239 -9.89822 -9.89308 -9.89222 -1.02848 -0.96918 -0.94300 -0.81696 -0.79122 -0.78668 -0.74762 -0.71666 -0.69556 -0.68581 -0.68083 -0.64272 -0.62028 -0.61798 -0.59115 -0.57429 -0.55873 -0.55793 -0.53791 -0.51860 -0.49852 -0.48566 -0.47016 -0.45620 -0.43302 -0.42806 -0.41735 -0.41297 -0.40337 -0.39969 -0.39727 -0.39220 -0.38448 -0.38252 -0.38138 -0.37915 -0.36298 -0.36127 -0.35604 -0.35080 -0.34447 -0.33769 -0.32635 -0.32271 -0.31935 -0.31430 -0.31071 -0.30553 -0.30425 -0.29585 -0.28729 -0.28404 -0.26392 -0.23784 -0.22912 -0.21176 -0.20299 -0.19266 -0.13914 -0.09764 -0.06499 -0.04754 -0.02951 -0.02205 0.02621 0.03090 0.06665 0.08388 0.08720 0.08736 0.09314 0.09797 0.10753 0.11347 0.11628 0.12394 0.12971 0.13875 0.14197 0.14239 0.14468 0.15223 0.15576 0.15786 0.16256 0.16356 0.16922 0.17364 0.18101 0.18523 0.19593 0.20282 0.20523 0.20756 0.21092 0.22033 0.22159 0.23043 0.23868 0.24416 0.24745 0.24982 0.25642 0.25676 0.26667 0.27231 0.27753 0.28519 0.29610 0.30309 0.30385 0.30995 0.31995 0.32405 0.32768 0.33095 0.33153 0.33765 0.34481 0.34731 0.35243 0.35528 0.36043 0.37001 0.37389 0.37618 0.38019 0.38119 0.38359 0.38865 0.38985 0.39909 0.40598 0.40974 0.41497 0.41733 0.42286 0.42560 0.43637 0.44099 0.44636 0.46777 0.47439 0.49055 0.49350 0.50037 0.50616 0.51433 0.51939 0.53114 0.53804 0.54592 0.55476 0.57107 0.58628 0.59843 0.61307 0.61803 0.62404 0.64733 0.65266 0.67677 0.68192 0.68860 0.70706 0.71121 0.71474 0.73677 0.75604 0.75919 0.77646 0.80001 0.80884 0.83134 0.84514 0.85190 0.86474 0.87540 0.88462 0.89942 0.91462 0.91745 0.92571 0.93330 0.95531 0.95935 0.97288 0.98746 0.99854 1.00758 1.02808 1.03689 1.04208 1.05359 1.05999 1.07191 1.07828 1.09227 1.10860 1.13061 1.13232 1.14334 1.15809 1.17027 1.17410 1.18627 1.20814 1.21964 1.24043 1.26588 1.26929 1.28188 1.30225 1.33862 1.37652 1.41375 1.44178 1.47838 1.59186 1.71702 1.73993 1.79654 22.28240 22.39686 22.50255 22.53761 22.55445 22.56225 22.56561 22.57819 22.58973 22.62001 22.62880 22.64342 22.66939 22.68242 22.70809 22.71775 22.75030 22.77724 22.80324 31.54913 41.50783 41.54041 41.57100 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 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 -0.219633 -0.428799 -0.239007 -0.083771 0.039920 0.294188 -0.555213 0.160944 0.144837 0.140110 -0.355333 -0.315121 -0.396903 0.020575 0.306121 -0.627359 -0.623769 -0.371768 -0.369508 0.431309 -0.420070 -0.360760 -0.805462 0.230090 0.286086 0.255489 0.300904 0.220065 0.232177 0.198411 0.215984 0.231533 0.215664 0.189558 0.263428 0.273287 0.354466 0.235184 0.234349 0.233383 0.237243 0.227171 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 -0.219633 -0.074333 -0.239007 -0.083771 0.039920 0.294188 -0.039038 0.160944 0.144837 0.140110 -0.099843 -0.014217 -0.176838 0.020575 0.306121 0.019213 0.012985 -0.108340 -0.096221 0.431309 -0.184886 -0.126411 -0.107665 0.00000 5.87122329e-01 -7.32851074e-01 -7.63448349e-01 3.44206080e+02 9.05376047e+00 2.12427133e+02 -2.15658819e+00 2.26358945e+01 1.50935731e+02 -7.2855 -3.4077 -0.0005 0.0004 0.0005 9.8052 15.3935 19.7522 35.8210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0569 19.6134 35.7209 43.4806 48.4815 57.4718 82.3508 104.9085 127.7614 143.1705 166.8941 217.8092 230.6331 241.4877 251.4076 259.0058 270.5250 282.1953 299.8165 304.0936 344.1727 351.1191 379.6450 393.3114 399.9814 410.8214 428.3112 446.6140 480.3636 491.1268 511.1535 556.8633 588.8071 598.9223 631.7218 641.8784 650.1142 686.4481 711.4992 743.5213 751.6785 768.8577 785.4815 785.8573 812.1459 824.0007 842.9251 856.5947 862.7042 882.0186 912.0744 964.3910 973.3304 986.2500 992.1600 1006.4510 1013.8008 1020.0340 1035.6208 1046.8787 1085.5891 1089.6003 1107.1298 1124.2646 1127.4979 1146.9807 1159.4157 1183.7423 1191.7744 1205.6744 1223.5919 1235.1741 1250.6597 1251.3131 1257.8628 1290.5872 1308.2812 1342.8634 1365.7760 1368.5296 1394.2530 1397.0206 1408.8433 1415.9170 1427.0339 1439.8867 1459.8808 1467.8050 1469.7498 1472.3753 1475.4097 1480.6970 1487.2304 1492.5924 1499.4037 1513.8902 1537.3652 1576.6834 1589.7306 1618.2412 1628.3004 2844.6829 2859.1390 2953.5189 2978.2496 3012.6628 3017.1117 3053.5462 3057.6546 3072.1060 3075.9614 3088.7311 3123.3349 3124.9906 3127.1495 3153.3489 3159.6602 3181.7354 3254.1282 3585.3726 1.0238 4.8190 3.3808 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