Gaussian 09 GINC-KIMIK2027 CBGUSER 000171322 EM64L-G09RevD.01 24-Sep-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 242.16539999999986 0 1 AuxInfo=1/0/N:19,9,10,18,13,17,14,15,6,8,7,12,16,5,11,4,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,7.3,8.3,12.3,13.3,15.3/rA:42OOONCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s7;s7;s1;s11;s12;s11;s12;s3s15;s14s16;s13;s18;s5;s6;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s14;s15;s17;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20970.inp" -scrdir="/scratch/" chk=000171322.chk nprocshared=4 mem=7500MB #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 000171322 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 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 8 11 5 33 16 40 6 7 24 6 8 20 21 22 9 10 23 25 26 27 28 29 30 31 32 12 14 13 15 18 34 35 17 36 16 37 17 38 19 39 41 42 1.4243 1.3692 1.4305 0.9725 1.3609 0.9727 1.4565 1.4567 1.0196 1.5305 1.527 1.0965 1.094 1.0979 1.5254 1.5261 1.0976 1.0966 1.0967 1.096 1.0954 1.0958 1.0942 1.0958 1.0964 1.3915 1.3916 1.493 1.3949 1.5062 1.0961 1.0984 1.3949 1.0858 1.395 1.0873 1.3947 1.0868 1.3378 1.0874 1.0845 1.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 16 6 6 7 2 2 2 6 6 8 4 4 4 5 5 21 4 4 4 9 9 10 1 1 1 5 5 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 12 11 11 13 12 12 12 18 18 34 11 11 17 12 12 16 3 3 15 14 14 16 13 13 19 18 18 41 1 2 3 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 33 40 7 24 24 6 8 20 8 20 20 5 21 22 21 22 22 9 10 23 10 23 23 5 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 14 14 13 15 15 18 34 35 34 35 35 17 36 36 16 37 37 15 17 17 16 38 38 19 39 39 41 42 42 116.6946 107.5174 108.9104 110.95 109.6979 110.1112 108.196 108.569 107.5369 113.3301 110.0687 108.9673 112.0813 112.7729 110.2533 106.6874 108.7759 105.9881 109.4455 110.2827 109.8529 111.0522 107.384 108.7712 108.8447 107.7866 112.915 109.2197 108.7387 109.2807 111.4677 110.7499 111.1083 107.8365 108.0017 107.5141 112.7518 111.769 110.1699 108.9301 105.897 107.0015 120.5124 119.0101 120.4775 120.9589 119.7566 119.2845 112.9869 110.5843 109.3755 108.3972 110.5673 104.5988 119.7625 122.767 117.4364 120.0001 120.4542 119.5457 120.007 119.9875 120.0055 119.9979 119.3156 120.6849 124.1736 117.3604 118.4574 120.4347 121.519 118.0463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 33 33 33 40 40 7 7 7 24 24 24 6 6 6 24 24 24 2 2 2 8 8 8 20 20 20 2 2 2 6 6 6 20 20 20 4 4 4 10 10 10 23 23 23 4 4 4 9 9 9 23 23 23 1 1 14 14 1 1 12 12 11 11 11 15 15 15 11 11 13 13 12 12 34 34 35 35 11 11 36 36 12 12 37 37 3 3 15 15 13 13 39 39 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 8 8 8 11 11 5 5 5 16 16 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 5 25 26 12 14 6 8 20 15 17 5 21 22 5 21 22 9 10 23 9 10 23 4 21 22 4 21 22 4 21 22 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 15 13 15 17 36 17 36 18 34 35 18 34 35 16 37 16 37 19 39 19 39 19 39 16 38 16 38 3 17 3 17 14 38 14 38 41 42 41 42 149.2967 -92.3577 28.4458 -149.9662 30.0021 -59.4528 177.1671 59.4084 179.9871 -0.0442 177.5953 57.172 -61.0776 -60.5252 179.0516 60.802 177.9763 -59.5707 60.3087 56.3385 178.7914 -61.3291 -178.3571 -54.4605 59.4695 -57.9047 65.992 179.922 64.3995 -171.7039 -57.7738 58.8541 -58.5853 -177.7633 -61.3866 -178.826 61.996 175.6989 58.2595 -60.9185 61.4474 -178.4891 -59.0687 -60.5449 59.5185 178.9389 -179.3488 -59.2854 60.1351 74.2972 -48.8145 -167.6378 -164.1993 72.6891 -46.1343 -46.2334 -169.3451 71.8316 -0.003 179.9558 -179.9709 -0.0121 -179.954 2.2247 0.0143 -177.8069 -90.0367 31.6666 146.342 90.0043 -148.2924 -33.617 0.0042 179.9281 179.9637 -0.1124 -117.6462 63.4357 119.4267 -59.4915 5.3156 -173.6025 -0.0087 -179.5446 177.9271 -1.6089 179.97 0.0013 0.0455 -179.9232 -179.9678 -0.4383 0.0009 179.5304 -179.4694 0.6192 -0.5622 179.5263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 252 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= 12880 NPrTT= 64729 LenC2= 11608 LenP2D= 36669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.01D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00232 0.00390 0.00417 0.00449 0.00570 0.00673 0.00747 0.00954 0.01213 0.01650 0.01690 0.02006 0.02153 0.02158 0.02159 0.02159 0.02169 0.02181 0.02202 0.02244 0.02269 0.02786 0.02907 0.02927 0.04367 0.04458 0.04765 0.04989 0.05198 0.05284 0.05504 0.05551 0.05582 0.05666 0.05702 0.05937 0.05966 0.06138 0.06630 0.07554 0.09312 0.10027 0.11282 0.12554 0.12894 0.13409 0.13524 0.15499 0.15680 0.15955 0.15997 0.15999 0.16001 0.16005 0.16010 0.16023 0.16057 0.16075 0.16102 0.16503 0.16576 0.16921 0.17536 0.19207 0.19993 0.20868 0.21744 0.22116 0.22513 0.23477 0.24290 0.24615 0.24891 0.25039 0.26092 0.26838 0.29586 0.29932 0.30502 0.31860 0.32707 0.33467 0.33755 0.33892 0.33901 0.33967 0.34038 0.34085 0.34119 0.34129 0.34159 0.34191 0.34276 0.34479 0.34564 0.34866 0.35125 0.35175 0.35240 0.35434 0.35500 0.35697 0.37994 0.38184 0.38745 0.40225 0.41900 0.43017 0.43140 0.44492 0.46033 0.46613 0.47708 0.48774 0.51281 0.52752 0.52869 0.53984 0.58789 RFO step: Lambda=-4.42724044D-08. 1 2 3 0.00170036 0.00000276 0.00000000 0.00000083 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.77167 2.65882 2.78373 1.87302 2.66850 1.86886 2.78596 2.81703 1.94284 2.92499 2.88452 2.10669 2.08286 2.11696 2.91448 2.91931 2.11399 2.09381 2.09368 2.08991 2.08626 2.09261 2.08739 2.08820 2.09002 2.69803 2.66866 2.88296 2.66026 2.87884 2.09701 2.08850 2.67402 2.06659 2.67366 2.06842 2.66527 2.07434 2.56248 2.07676 2.07159 2.07478 2.05960 1.90150 1.92903 2.04154 1.95831 1.94710 1.94687 1.86420 1.91552 1.97286 1.89571 1.86664 1.93516 1.91007 1.97108 1.88687 1.89107 1.86659 1.89749 1.92723 1.93080 1.93571 1.88426 1.88810 1.88617 1.91837 1.92244 1.91081 1.89788 1.92755 1.92102 1.93053 1.94657 1.88973 1.89216 1.88225 1.94889 1.91726 1.93024 1.87706 1.88860 1.90032 2.00853 2.16753 2.10709 2.09687 2.06833 2.11790 1.96543 1.89637 1.91615 1.88970 1.91645 1.87738 2.09424 2.11114 2.07780 2.11125 2.10064 2.07127 2.03546 2.14953 2.09819 2.08728 2.08950 2.10641 2.16884 2.01196 2.10238 2.11959 2.12667 2.03692 -3.00752 -0.92313 1.20458 3.01179 -0.13918 -0.77484 -2.93857 1.32702 -3.12879 0.01363 2.61378 0.53390 -1.54325 -1.38698 2.81632 0.73918 2.82675 -1.32912 0.76052 0.53913 2.66644 -1.52710 3.00214 -1.18726 0.82980 -1.17995 0.91384 2.93090 0.88870 2.98249 -1.28363 1.19733 -0.89182 -2.99920 -0.95031 -3.03946 1.13635 -3.03577 1.15826 -0.94912 1.01134 3.09886 -1.08954 -1.11079 0.97672 3.07151 3.10670 -1.08897 1.00582 0.93999 -1.14096 3.04415 3.04459 0.96364 -1.13444 -1.17523 3.02700 0.92893 -0.02322 3.13234 3.12739 -0.00023 -3.13318 0.00305 -0.00147 3.13476 -1.20661 0.88670 2.93547 1.92061 -2.26926 -0.22050 0.00162 3.13472 -3.12583 0.00728 -2.13210 1.01180 2.05392 -1.08536 0.00884 -3.13045 0.00178 -3.14019 -3.13456 0.00666 3.14108 -0.00132 0.00783 -3.13457 3.14033 -0.00088 -0.00040 3.14157 -3.13962 0.00680 -0.00045 -3.13722 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 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0.00007 -0.00005 0.00002 0.00003 0.00016 0.00024 0.00024 0.00013 0.00012 -0.00008 -0.00009 0.00016 0.00032 0.00008 0.00024 0.00008 0.00023 0.00004 -0.00001 0.00002 -0.00003 -0.00010 -0.00004 -0.00008 -0.00003 0.00001 0.00006 -0.00005 0.00000 0.00009 0.00005 -0.00007 -0.00012 -0.00006 0.00004 0.00000 0.00000 0.00012 0.00001 0.00001 0.00014 0.00001 0.00000 0.00011 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00005 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00005 -0.00008 -0.00010 -0.00026 0.00005 0.00010 0.00008 0.00006 -0.00005 -0.00011 0.00003 -0.00001 -0.00016 -0.00022 0.00016 -0.00007 0.00027 0.00001 0.00004 -0.00024 -0.00006 0.00026 0.00000 0.00002 0.00015 -0.00014 0.00003 0.00010 -0.00016 0.00002 -0.00001 0.00000 -0.00002 -0.00005 0.00002 0.00006 -0.00029 0.00017 0.00019 -0.00012 0.00005 0.00000 -0.00001 -0.00003 0.00004 0.00012 -0.00006 -0.00006 0.00020 -0.00005 -0.00010 0.00003 -0.00009 0.00000 0.00001 -0.00008 0.00007 0.00000 0.00006 -0.00006 -0.00007 0.00000 0.00007 -0.00006 0.00004 0.00002 -0.00007 0.00000 0.00007 0.00005 -0.00001 -0.00004 -0.00220 -0.00207 -0.00212 0.00219 0.00231 0.00016 0.00021 0.00021 0.00035 0.00032 0.00072 0.00105 0.00108 0.00067 0.00099 0.00102 -0.00142 -0.00123 -0.00140 -0.00135 -0.00116 -0.00133 -0.00019 -0.00060 -0.00047 -0.00014 -0.00054 -0.00042 -0.00020 -0.00060 -0.00048 -0.00004 -0.00002 0.00000 -0.00011 -0.00009 -0.00007 -0.00007 -0.00005 -0.00004 -0.00113 -0.00119 -0.00114 -0.00101 -0.00108 -0.00102 -0.00119 -0.00125 -0.00119 -0.00177 -0.00154 -0.00178 -0.00172 -0.00149 -0.00172 -0.00156 -0.00133 -0.00156 0.00029 -0.00006 0.00017 -0.00017 -0.00001 0.00005 0.00012 0.00017 0.00056 0.00070 0.00061 0.00092 0.00106 0.00096 0.00013 0.00010 -0.00023 -0.00025 0.00011 0.00024 0.00003 0.00015 0.00006 0.00019 -0.00002 -0.00003 -0.00007 -0.00008 -0.00005 -0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00011 0.00007 -0.00002 -0.00006 2.77162 2.65886 2.78374 1.87302 2.66862 1.86887 2.78597 2.81717 1.94285 2.92499 2.88463 2.10669 2.08286 2.11697 2.91446 2.91930 2.11394 2.09381 2.09369 2.08993 2.08626 2.09258 2.08739 2.08821 2.08999 2.69807 2.66866 2.88297 2.66026 2.87887 2.09704 2.08849 2.67400 2.06659 2.67364 2.06842 2.66526 2.07433 2.56247 2.07672 2.07159 2.07479 2.05954 1.90142 1.92892 2.04128 1.95836 1.94720 1.94695 1.86426 1.91547 1.97275 1.89574 1.86664 1.93500 1.90985 1.97124 1.88680 1.89134 1.86660 1.89752 1.92699 1.93073 1.93597 1.88426 1.88812 1.88631 1.91823 1.92247 1.91091 1.89772 1.92757 1.92100 1.93053 1.94654 1.88969 1.89219 1.88231 1.94860 1.91743 1.93043 1.87694 1.88864 1.90032 2.00853 2.16750 2.10713 2.09699 2.06827 2.11784 1.96563 1.89632 1.91605 1.88973 1.91636 1.87737 2.09425 2.11106 2.07787 2.11125 2.10070 2.07121 2.03539 2.14954 2.09826 2.08722 2.08954 2.10642 2.16877 2.01196 2.10245 2.11964 2.12665 2.03688 -3.00972 -0.92520 1.20247 3.01398 -0.13687 -0.77468 -2.93836 1.32723 -3.12844 0.01396 2.61451 0.53494 -1.54217 -1.38630 2.81732 0.74020 2.82533 -1.33036 0.75912 0.53778 2.66528 -1.52843 3.00195 -1.18785 0.82933 -1.18009 0.91330 2.93048 0.88851 2.98189 -1.28411 1.19730 -0.89184 -2.99920 -0.95041 -3.03955 1.13628 -3.03584 1.15820 -0.94915 1.01021 3.09767 -1.09067 -1.11181 0.97565 3.07049 3.10551 -1.09022 1.00463 0.93821 -1.14250 3.04237 3.04287 0.96215 -1.13616 -1.17680 3.02567 0.92736 -0.02294 3.13228 3.12757 -0.00040 -3.13319 0.00310 -0.00135 3.13494 -1.20604 0.88740 2.93608 1.92153 -2.26821 -0.21953 0.00175 3.13483 -3.12605 0.00703 -2.13199 1.01204 2.05395 -1.08521 0.00890 -3.13026 0.00176 -3.14022 -3.13463 0.00658 3.14102 -0.00135 0.00780 -3.13457 3.14033 -0.00088 -0.00043 3.14155 -3.13951 0.00687 -0.00047 -3.13728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.005593 0.001700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.516810e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 8 11 5 33 16 40 6 7 24 6 8 20 21 22 9 10 23 25 26 27 28 29 30 31 32 12 14 13 15 18 34 35 17 36 16 37 17 38 19 39 41 42 1.4667 1.407 1.4731 0.9912 1.4121 0.989 1.4743 1.4907 1.0281 1.5478 1.5264 1.1148 1.1022 1.1202 1.5423 1.5448 1.1187 1.108 1.1079 1.1059 1.104 1.1074 1.1046 1.105 1.106 1.4277 1.4122 1.5256 1.4078 1.5234 1.1097 1.1052 1.415 1.0936 1.4148 1.0946 1.4104 1.0977 1.356 1.099 1.0962 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 16 6 6 7 2 2 2 6 6 8 4 4 4 5 5 21 4 4 4 9 9 10 1 1 1 5 5 25 7 7 7 27 27 28 7 7 7 30 30 31 1 1 12 11 11 13 12 12 12 18 18 34 11 11 17 12 12 16 3 3 15 14 14 16 13 13 19 18 18 41 1 2 3 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 33 40 7 24 24 6 8 20 8 20 20 5 21 22 21 22 22 9 10 23 10 23 23 5 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 12 14 14 13 15 15 18 34 35 34 35 35 17 36 36 16 37 37 15 17 17 16 38 38 19 39 39 41 42 42 118.0063 108.9479 110.5252 116.9715 112.203 111.5607 111.5475 106.8106 109.7513 113.0364 108.6161 106.9509 110.8764 109.4389 112.9348 108.1095 108.3503 106.9478 108.7181 110.4221 110.6265 110.9081 107.9601 108.18 108.0693 109.9144 110.1476 109.4812 108.7406 110.4405 110.0662 110.6111 111.5301 108.2738 108.4129 107.8451 111.6631 109.8508 110.5945 107.5478 108.2086 108.8805 115.0806 124.1901 120.7271 120.1417 118.5065 121.3468 112.6107 108.654 109.7875 108.2719 109.8046 107.5658 119.9909 120.9594 119.049 120.9655 120.3579 118.6748 116.6231 123.1592 120.2177 119.5921 119.7197 120.6882 124.2656 115.2769 120.4575 121.4438 121.849 116.7067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 33 33 33 40 40 7 7 7 24 24 24 6 6 6 24 24 24 2 2 2 8 8 8 20 20 20 2 2 2 6 6 6 20 20 20 4 4 4 10 10 10 23 23 23 4 4 4 9 9 9 23 23 23 1 1 14 14 1 1 12 12 11 11 11 15 15 15 11 11 13 13 12 12 34 34 35 35 11 11 36 36 12 12 37 37 3 3 15 15 13 13 39 1 1 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 8 8 8 11 11 5 5 5 16 16 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 18 18 18 18 18 18 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 5 25 26 12 14 6 8 20 15 17 5 21 22 5 21 22 9 10 23 9 10 23 4 21 22 4 21 22 4 21 22 1 25 26 1 25 26 1 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 15 13 15 17 36 17 36 18 34 35 18 34 35 16 37 16 37 19 39 19 39 19 39 16 38 16 38 3 17 3 17 14 38 14 38 41 42 41 -172.3179 -52.8915 69.0176 172.5627 -7.9747 -44.3949 -168.3676 76.0325 -179.2665 0.7812 149.7588 30.5901 -88.4215 -79.4679 161.3634 42.3517 161.9608 -76.1532 43.5747 30.89 152.776 -87.4962 172.0099 -68.0247 47.5443 -67.6062 52.3591 167.9282 50.9188 170.8842 -73.5468 68.6022 -51.0976 -171.8413 -54.4486 -174.1484 65.1079 -173.937 66.3632 -54.3805 57.9458 177.5517 -62.426 -63.6438 55.9621 175.9844 178.0008 -62.3932 57.6291 53.8572 -65.3723 174.4167 174.442 55.2126 -64.9984 -67.336 173.4346 53.2236 -1.3306 179.4699 179.1865 -0.013 -179.518 0.1748 -0.0842 179.6086 -69.1334 50.8044 168.1902 110.0429 -130.0192 -12.6335 0.0928 179.6064 -179.0966 0.417 -122.1604 57.9719 117.6812 -62.1865 0.5063 -179.3613 0.1019 -179.9198 -179.5968 0.3815 179.9704 -0.0758 0.4487 -179.5974 179.9277 -0.0504 -0.023 179.9989 -179.8872 0.3896 -0.026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,9,10,18,13,17,14,15,6,8,7,12,16,5,11,4,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,7.3,8.3,12.3,13.3,15.3/rA:42OOONCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s7;s7;s1;s11;s12;s11;s12;s3s15;s14s16;s13;s18;s5;s6;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s14;s15;s17;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780538 0.000000 5.513092 8.288486 0.000000 3.526296 3.702695 7.322218 0.000000 2.401117 1.430539 7.604145 2.477889 0.000000 2.949941 2.399205 7.693169 1.456548 1.530482 0.000000 4.563620 4.798184 7.757991 1.456686 3.772761 2.400151 0.000000 1.424278 2.401979 6.273263 2.995656 1.527021 2.554459 4.328334 0.000000 5.557555 6.105436 7.805215 2.434839 4.911947 3.742598 1.525448 5.222831 0.000000 4.356792 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-1586.1886 191.0481 10.0402 149.4090 -19.7540 31.3920 -22.2268 -889.2229 -973.2081 -622.9978 -66.6656 -46.3179 5.4498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,9,10,18,13,17,14,15,6,8,7,12,16,5,11,4,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,7.3,8.3,12.3,13.3,15.3/rA:42OOONCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s7;s7;s1;s11;s12;s11;s12;s3s15;s14s16;s13;s18;s5;s6;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s14;s15;s17;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.879840 0.000000 5.629985 8.171760 0.000000 3.581882 3.787735 8.724102 0.000000 2.422809 1.473089 7.929942 2.489098 0.000000 2.890736 2.498127 8.436641 1.474264 1.547840 0.000000 4.250308 4.990863 8.886054 1.490707 3.804871 2.527683 0.000000 1.466707 2.408434 6.528594 3.086738 1.526421 2.564149 4.171561 0.000000 5.570957 6.242133 9.887922 2.465043 4.944005 3.815112 1.542278 5.280830 0.000000 3.731836 5.345773 7.614247 2.493158 4.213732 3.192676 1.544835 4.061225 2.542768 0.000000 1.406988 4.109994 4.227779 4.750927 3.739810 4.256232 5.233196 2.463511 6.454677 4.372583 0.000000 2.391880 4.934090 3.712435 5.658930 4.792011 5.060533 5.884968 3.736960 7.192330 4.841000 1.427738 0.000000 2.790736 4.801896 4.961547 5.631911 4.871548 4.828080 5.718632 4.247491 7.159107 4.790607 2.559951 1.525595 0.000000 2.491385 4.909920 3.758195 5.384048 4.397359 5.132842 5.947063 2.897113 6.950877 5.080492 1.412196 2.468428 3.862173 0.000000 3.684494 6.237279 2.405501 6.909140 6.092855 6.421868 7.054453 4.896404 8.263555 5.862189 2.436940 1.407750 2.558066 2.821256 0.000000 4.221781 6.794164 1.412110 7.362886 6.520613 7.037412 7.603111 5.131111 8.660775 6.411063 2.817423 2.456242 3.861544 2.441852 1.414840 0.000000 3.765385 6.230321 2.482340 6.700389 5.803193 6.491303 7.118107 4.310176 8.067437 6.072440 2.448336 2.849019 4.374474 1.415029 2.449411 1.410402 0.000000 3.078854 4.142613 5.857123 5.946221 4.667882 4.827011 6.294830 4.331935 7.808866 5.684316 3.203760 2.536795 1.523415 4.496815 3.559268 4.757503 5.143314 0.000000 4.421584 5.096507 6.492766 7.171483 5.838018 5.975997 7.479173 5.617283 9.010539 6.897657 4.470581 3.629882 2.546704 5.685175 4.346764 5.588597 6.163701 1.356004 0.000000 3.370165 2.126672 8.658311 2.660665 1.114813 2.177222 4.134753 2.136591 4.988986 4.772608 4.574698 5.751959 5.952257 4.979054 6.990202 7.264833 6.387047 5.750544 6.901543 0.000000 2.455733 2.795093 7.818358 2.114208 2.161308 1.102204 2.608488 2.731698 4.106010 2.816584 3.746648 4.294533 3.869514 4.835851 5.671841 6.447053 6.101599 3.978168 5.126890 3.073303 0.000000 3.830229 2.646168 9.419748 2.171537 2.177742 1.120249 3.073448 3.502008 4.238687 4.007121 5.225954 5.928942 5.494659 6.162566 7.321862 8.021255 7.522744 5.272081 6.263978 2.588771 1.785965 0.000000 4.716828 5.156994 9.467452 2.156052 4.204426 2.710964 1.118676 4.800148 2.166581 2.171714 5.777406 6.247880 5.804540 6.672214 7.471376 8.187079 7.838570 6.268047 7.329098 4.630292 2.630378 2.905862 0.000000 4.434863 4.152779 9.605914 1.028107 2.885043 2.091887 2.098961 3.688222 2.497343 3.356853 5.622602 6.612836 6.612686 6.141868 7.858373 8.242075 7.481782 6.829268 8.028078 2.662468 2.971933 2.409525 2.653734 0.000000 2.118009 2.573145 6.417551 4.097489 2.164645 3.512618 5.257208 1.107998 6.302074 5.139995 2.709390 4.014081 4.699212 2.807354 5.016848 5.072650 4.138043 4.596428 5.789576 2.503546 3.726744 4.314903 5.887212 4.569171 0.000000 2.120888 3.368546 6.613635 2.790198 2.155030 2.839397 3.787715 1.107929 4.662882 3.637381 2.827496 4.165003 4.829659 2.929616 5.198330 5.257540 4.296419 5.184932 6.514510 2.409852 3.115317 3.876444 4.624379 3.339224 1.820054 0.000000 5.553770 6.406816 9.575563 2.697454 4.997696 4.156436 2.184525 5.111051 1.105932 2.818959 6.309465 7.181726 7.380473 6.583336 8.162726 8.380128 7.657343 8.092197 9.362271 4.918278 4.530169 4.749985 3.091754 2.668008 6.050542 4.307222 0.000000 6.244543 7.144476 10.182568 3.432354 5.891101 4.675668 2.190025 6.142590 1.104002 2.764484 7.016525 7.599126 7.498579 7.542722 8.590810 9.029667 8.552283 8.276632 9.434995 6.031449 4.776356 5.075053 2.522028 3.571752 7.192870 5.523492 1.790973 0.000000 6.212160 6.404506 10.843271 2.756560 5.170490 4.030978 2.204180 5.766519 1.107362 3.515585 7.227210 8.017841 7.912547 7.743600 9.159687 9.576713 8.933783 8.406017 9.569965 5.054172 4.515331 4.195089 2.506079 2.395202 6.742241 5.219908 1.795268 1.787273 0.000000 2.891428 4.718503 6.913841 2.725491 3.787277 2.889414 2.206014 3.541690 3.512640 1.104598 3.534618 3.866442 3.701954 4.458192 4.974925 5.671742 5.457075 4.588204 5.799668 4.561047 2.199534 3.752819 2.576843 3.727467 4.598091 3.382750 3.801866 3.810746 4.378831 0.000000 3.763955 5.634270 7.187933 2.788634 4.374098 3.671588 2.183334 3.924474 2.747814 1.105026 4.188507 4.833802 5.121431 4.597952 5.711985 6.021896 5.528370 6.101931 7.383094 4.804009 3.461204 4.622065 3.090884 3.556648 4.918894 3.249590 2.570015 3.035173 3.792254 1.782483 0.000000 4.644298 6.322740 7.997289 3.453217 5.265343 4.136998 2.193561 5.125274 2.838712 1.105989 5.147116 5.382877 5.200639 5.879169 6.285238 6.900844 6.723336 6.216492 7.336464 5.846448 3.652385 4.820758 2.468917 4.231579 6.196643 4.716005 3.256047 2.610984 3.829489 1.790764 1.798681 0.000000 3.679929 0.991158 9.059317 3.926961 2.024988 2.570689 5.082059 3.270874 6.308476 5.647204 4.972880 5.688067 5.343217 5.852989 7.031233 7.682290 7.175610 4.588158 5.404337 2.494192 2.946378 2.280805 5.065627 4.167504 3.533979 4.133015 6.606954 7.200535 6.329597 5.077075 6.075165 6.563614 0.000000 2.611037 4.586703 5.679266 4.799272 4.448230 4.093464 4.728164 4.010034 6.177661 3.823709 2.781347 2.154491 1.109688 4.136436 3.317174 4.515959 4.846749 2.147613 3.225764 5.527962 3.055598 4.754008 4.748621 5.800438 4.697396 4.478706 6.486805 6.473642 6.926541 2.730162 4.302405 4.190862 5.026781 0.000000 3.865331 5.866917 4.909183 6.557809 5.958974 5.813751 6.470223 5.329516 7.875798 5.424139 3.459255 2.165745 1.105186 4.628488 2.648528 4.058171 4.869214 2.164052 2.662582 7.043418 4.799732 6.439108 6.483106 7.558975 5.769655 5.851574 8.134089 8.091055 8.672995 4.373582 5.780367 5.642318 6.358113 1.786928 0.000000 2.774642 4.774351 4.644576 5.108528 4.103164 4.997455 5.843932 2.589526 6.702515 5.179550 2.186135 3.464199 4.744614 1.093594 3.914776 3.427240 2.168184 5.247445 6.475518 4.455904 4.937208 6.029279 6.672953 5.726634 2.351456 2.400896 6.215927 7.394507 7.420209 4.725133 4.581864 6.080748 5.729110 4.881970 5.599078 0.000000 4.566191 7.010217 2.590533 7.717629 6.965274 7.181423 7.741466 5.868240 8.979444 6.496630 3.437742 2.176543 2.777817 3.915575 1.094563 2.164723 3.430777 3.765688 4.258780 7.918016 6.334411 8.017566 8.052166 8.697799 6.020850 6.211487 8.956119 9.218249 9.890686 5.580942 6.446369 6.779758 7.738112 3.619398 2.416598 5.009006 0.000000 4.663378 6.977233 2.753326 7.358160 6.487959 7.266030 7.819214 4.965233 8.632323 6.808871 3.440878 3.946705 5.472128 2.178835 3.448310 2.185050 1.097693 6.204219 7.203019 6.931414 6.983356 8.314795 8.623857 8.060687 4.670167 4.815123 8.101991 9.130517 9.490711 6.309219 6.135523 7.467872 7.946444 5.922858 5.947975 2.490229 4.339560 0.000000 2.531130 3.080642 6.264134 5.330678 3.742517 4.106036 5.910727 3.543531 7.412170 5.512803 3.004241 2.852863 2.226716 4.251914 4.043590 5.041760 5.131173 1.098971 2.134773 4.791623 3.430303 4.518339 5.938896 6.132422 3.742953 4.511375 7.660423 8.006800 7.920236 4.471653 5.896643 6.203365 3.571307 2.568860 3.120661 4.810983 4.486658 6.136260 0.000000 6.102630 8.598084 0.988959 9.092255 8.289878 8.891069 9.314480 6.824624 10.222376 8.073328 4.701088 4.437656 5.790062 3.946132 3.244408 1.987810 2.543113 6.647443 7.336171 8.920111 8.366004 9.907680 9.981304 9.920314 6.623844 6.816206 9.810044 10.546275 11.173242 7.455535 7.531549 8.499144 9.524556 6.461454 5.829315 4.660782 3.561602 2.392840 6.948358 0.000000 4.988750 5.072675 7.318238 7.610219 6.050546 6.297939 8.052795 6.003543 9.591252 7.638900 5.181155 4.524665 3.546033 6.344552 5.264761 6.413455 6.888351 2.142754 1.096240 7.052550 5.565231 6.438958 7.856680 8.385084 6.064854 6.992778 9.965896 10.084528 10.055203 6.560929 8.149347 8.140160 5.272871 4.147265 3.756350 7.038865 5.227033 7.884771 2.484967 8.115481 0.000000 5.169841 6.136496 6.431688 7.910421 6.779066 6.802815 8.054598 6.471438 9.568213 7.332164 5.033938 3.945474 2.812102 6.213758 4.395095 5.708132 6.501770 2.148349 1.097925 7.864246 5.870367 7.121230 7.871370 8.814507 6.687482 7.290055 9.939940 9.888018 10.189713 6.237224 7.827299 7.634114 6.441835 3.537387 2.468020 7.105377 4.034348 7.543433 3.121916 7.341241 1.867892 0.000000 0.4576113 0.2006756 0.1765527 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= 231 231 231 231 231 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 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= 12880 NPrTT= 64729 LenC2= 11435 LenP2D= 35904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.85D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 229 229 229 229 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -864.194061050442 -864.317058814346 -0.122997763904 -864.589670515988 -0.272611701641 -864.599036227423 -0.009365711436 -864.605015240240 -0.005979012817 -864.606244933539 -0.001229693299 -864.606293852602 -0.000048919062 -864.606299478997 -0.000005626395 -864.606424158794 -0.000124679797 -864.606424299218 -0.000000140424 -864.606424429362 -0.000000130143 -864.606424579399 -0.000000150038 -864.606424587947 -0.000000008547 -864.606424588284 -0.000000000338 -864.606424588314 -0.000000000030 -864.606424588316 -0.000000000002 -864.606424588 16 8.616855134873e+02 -5.000409468960e+03 1.782732300390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 983040000 MDV= 591788886 LenX= 591788886 LenY= 591732749 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63250022e+00 -9.76107655e-01 4.69051974e-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 8 8 8 7 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 0.009144361 0.024208908 -0.020504755 -0.015222160 0.019933326 0.011835275 -0.026628629 -0.009542412 -0.022330147 -0.011537888 0.002652216 0.004161088 -0.002691851 -0.007983212 -0.006555908 -0.005224607 -0.000171248 0.011989533 -0.005975410 -0.012129516 -0.010683953 0.017543929 0.004334361 0.015108227 0.000195566 -0.003905354 -0.002606873 -0.000789973 0.001524602 -0.011148350 -0.001878558 -0.011551982 0.014279058 -0.001197328 0.006290147 -0.011657290 0.008119017 0.006677491 -0.010061835 -0.010497614 -0.013965511 0.009071267 -0.006233735 -0.001270875 -0.004437170 0.013543817 0.008229563 0.006803229 0.004425126 -0.001618309 0.008704978 0.006944930 -0.004853209 0.003972521 -0.007305574 0.007678400 -0.006263231 0.005333086 -0.013489943 0.006564727 -0.005577514 -0.002569711 -0.002440583 0.013961623 0.010611480 0.000388028 0.012904070 0.007528136 -0.005717165 0.004965566 -0.007667198 0.006701593 0.001960678 -0.000232543 0.009762203 -0.000286427 -0.005397841 -0.004410369 -0.005597585 -0.001051419 0.001810693 0.002495946 -0.000558698 -0.005885544 0.004882524 -0.004198799 0.004566667 -0.000555576 0.006185616 0.001042893 -0.004307941 -0.002009846 0.004446099 0.002050814 -0.002488096 -0.005840163 0.013406348 0.010550472 -0.001987833 0.007247866 0.000537222 0.005295756 -0.005151773 0.001072432 -0.005247434 0.004576738 0.001154127 0.003640706 -0.002258261 0.000839982 -0.004010033 -0.003407054 -0.006306409 0.004361500 0.002806204 -0.000296428 0.008721485 -0.007060292 -0.011936722 0.007177568 -0.004466393 0.006996100 -0.000379189 -0.002656067 -0.001809300 -0.008237268 0.026628629 0.008380878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -864.633203459293 -864.633255485053 -0.000052025760 -864.633280852554 -0.000025367501 -864.633279850524 0.000001002030 -864.633281679149 -0.000001828625 -864.633281679264 -0.000000000115 -864.633281735115 -0.000000055851 -864.633281737748 -0.000000002633 -864.633281737897 -0.000000000149 -864.633281737908 -0.000000000011 -864.633281738 10 8.602964354427e+02 -4.934680485439e+03 1.750811286166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907023. IVT= 188554 IEndB= 188554 NGot= 983040000 MDV= 591788886 LenX= 591788886 LenY= 591732749 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782120 -18.780759 -18.760990 -13.983632 -9.956725 -9.955438 -9.950885 -9.946794 -9.931133 -9.924406 -9.908890 -9.903621 -9.902742 -9.894484 -9.893129 -9.888236 -9.888126 -9.875758 -9.875305 -0.960347 -0.958085 -0.927851 -0.825618 -0.772037 -0.716093 -0.710816 -0.684512 -0.670758 -0.652094 -0.618912 -0.608895 -0.603215 -0.557343 -0.546344 -0.518301 -0.517190 -0.488525 -0.475661 -0.469120 -0.455435 -0.442417 -0.428385 -0.422523 -0.403073 -0.400803 -0.394024 -0.386977 -0.382512 -0.373823 -0.365678 -0.355951 -0.345291 -0.343528 -0.340998 -0.335820 -0.332229 -0.327652 -0.318766 -0.312353 -0.300427 -0.298211 -0.293921 -0.292686 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0.844918 0.865729 0.875128 0.886593 0.898472 0.907517 0.924107 0.931593 0.952140 0.967976 0.969041 0.985235 0.999852 1.006282 1.012775 1.022307 1.042739 1.053077 1.062136 1.072719 1.088525 1.097859 1.102542 1.113146 1.134680 1.150621 1.156707 1.178628 1.192886 1.196229 1.232688 1.234974 1.271966 1.274654 1.298268 1.330150 1.348443 1.365936 1.407443 1.425464 1.492949 1.540557 1.717311 1.747270 1.865849 22.288032 22.446030 22.483455 22.512833 22.541632 22.590480 22.604617 22.631663 22.640811 22.652337 22.674686 22.680329 22.711062 22.720057 22.795588 31.508607 41.513516 41.526581 41.599621 29.117128 29.115727 29.118471 22.049238 15.959040 15.957090 15.955521 15.957490 15.961453 15.957894 15.954914 15.954789 15.954554 15.953801 15.956335 15.956948 15.956626 15.956997 15.956550 2.491333 2.579698 2.543597 1.742821 1.580122 1.548683 1.511222 1.606917 1.609077 1.818191 1.377230 1.557684 1.541917 1.550210 1.664811 1.468705 1.526500 1.349881 1.497067 1.385781 1.501361 1.229801 1.281118 1.263838 1.238947 1.173770 1.109222 1.232901 1.373876 1.359791 1.256464 1.474047 1.311227 1.167118 1.469605 1.138446 1.392195 1.257327 1.396151 1.548194 1.209526 1.577718 1.785907 1.509188 1.244537 1.941895 1.997263 1.887600 2.210029 1.200605 1.149967 1.681802 1.874770 1.399803 1.725589 1.390140 1.588227 1.489262 1.442877 1.482055 1.304802 1.448810 1.247484 1.345043 1.219435 1.524152 1.630500 1.195020 1.165553 1.343132 1.508312 1.449568 1.245392 1.313578 1.289207 1.430981 1.206347 1.545068 1.226858 1.318699 1.193563 1.885103 1.456816 1.343187 1.559134 1.396531 1.455572 1.324554 1.473896 1.370702 1.176096 1.025139 1.421428 1.359421 1.641887 1.602430 1.451869 1.447727 1.384416 1.372487 1.453517 1.395726 1.306452 1.575744 1.543881 1.527068 1.775835 1.638551 1.624001 1.659669 1.533624 1.805425 1.967759 1.974340 1.898293 2.119871 1.813043 1.858249 2.129706 1.903669 2.227800 2.112848 1.948363 2.010493 2.123751 2.016140 2.115316 2.347384 2.036810 2.073098 2.177059 1.911960 1.861692 1.939424 1.903454 2.367218 1.875582 2.191252 1.961271 2.826084 3.178110 2.396489 2.160134 2.169030 2.548284 2.280157 2.529599 2.424256 2.495217 2.217410 2.546792 2.555886 2.765625 2.866192 3.002822 3.092617 2.911886 2.924973 2.902727 2.931058 2.819275 2.956471 2.905977 2.907372 2.852437 2.849984 2.877607 2.747272 2.924562 2.861314 2.720474 2.823810 2.631619 2.622483 2.724014 2.777978 2.790932 2.719182 2.701778 2.651320 2.863101 2.705620 2.653480 2.726407 2.724619 2.788358 2.807528 2.816145 2.771835 2.881822 3.137846 2.914062 2.969811 3.064199 3.706069 5.052580 4.849561 5.467942 57.408813 57.395325 57.411629 57.413632 57.406335 57.407101 57.395557 57.390251 57.382883 57.383040 57.402869 57.395453 57.388195 57.398905 57.385614 80.072474 105.848958 105.846037 105.840210 8.602964354427D+02 PT6391.100S 2017-09-24T21:23:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N 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 -0.247958 -0.415537 -0.420981 -0.284395 -0.156246 -0.426000 -0.015309 -0.276388 -0.726880 -0.724552 0.206279 0.409556 -0.622600 -0.332211 -0.546565 0.341917 -0.475029 -0.039907 -0.599116 0.181334 0.261482 0.181547 0.184699 0.233111 0.217860 0.220834 0.234618 0.211738 0.203053 0.221761 0.248201 0.214802 0.337426 0.230961 0.202647 0.250110 0.263835 0.215470 0.248914 0.351366 0.217632 0.218521 0.00000 -9.95544 -9.95089 -9.94679 -9.93113 -9.92441 -9.90889 -9.90362 -9.90274 -9.89448 -9.89313 -9.88824 -9.88813 -9.87576 -9.87531 -0.96035 -0.95809 -0.92785 -0.82562 -0.77204 -0.71609 -0.71082 -0.68451 -0.67076 -0.65209 -0.61891 -0.60890 -0.60322 -0.55734 -0.54634 -0.51830 -0.51719 -0.48852 -0.47566 -0.46912 -0.45543 -0.44242 -0.42839 -0.42252 -0.40307 -0.40080 -0.39402 -0.38698 -0.38251 -0.37382 -0.36568 -0.35595 -0.34529 -0.34353 -0.34100 -0.33582 -0.33223 -0.32765 -0.31877 -0.31235 -0.30043 -0.29821 -0.29392 -0.29269 -0.28815 -0.27953 -0.27000 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 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 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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 1.13228 0.85939 0.93690 0.92436 1.02011 1.25735 1.16318 0.22724 0.42882 0.34708 1.13237 0.85945 0.94544 0.92484 1.14954 0.96223 1.32064 0.39967 0.22798 0.52908 1.13231 0.85944 0.94815 0.90063 1.07336 1.16476 1.21428 0.34310 0.37511 0.43226 1.15933 0.83106 0.82742 0.77232 1.05488 1.02938 0.96454 0.25241 0.25211 0.19448 1.17448 0.81394 0.74435 0.56829 0.89961 0.72709 0.90709 0.12982 0.01880 0.09858 1.17432 0.81422 0.73085 0.65210 0.90999 0.82058 0.90490 0.21296 0.11173 0.12381 1.17442 0.81422 0.73595 0.53032 0.88399 0.89239 0.78838 0.07795 0.09198 0.04262 1.17438 0.81409 0.74761 0.61464 0.83374 0.94515 0.81878 0.06044 0.15000 0.09450 1.17426 0.81431 0.72510 0.69779 0.89269 0.88998 0.92422 0.17734 0.17340 0.25161 1.17427 0.81430 0.72772 0.67717 0.87494 0.91684 0.91173 0.13263 0.22974 0.19719 1.17440 0.81390 0.76790 0.34152 0.76917 0.87292 0.90571 -0.02406 0.08712 0.05201 1.17438 0.81394 0.75403 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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 H H H H H H H H H H H H H H H H H H H H H H H -0.296716 -0.451225 -0.443413 -0.337938 -0.082041 -0.455469 -0.032228 -0.253343 -0.720699 -0.656522 0.239426 0.381121 -0.603811 -0.319340 -0.542521 0.298596 -0.412902 -0.039522 -0.597445 0.182148 0.256261 0.189693 0.190352 0.253958 0.227445 0.213604 0.222916 0.220520 0.207144 0.232252 0.213104 0.198962 0.333631 0.213688 0.205363 0.245746 0.257228 0.215475 0.276049 0.349850 0.211748 0.208854 0.00000 1.65472325e+00 -7.43607612e-01 3.81539174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2059 -1.8901 0.9698 4.7119 -102.8351 -111.0384 -112.2968 9.1787 -2.7500 -7.3052 5.8883 -2.3150 -3.5734 9.1787 -2.7500 -7.3052 78.6973 -8.8281 29.7381 -19.3115 -17.7737 45.3251 -4.9452 -16.7519 30.7362 36.4337 -5484.5198 -1970.3165 -1202.2797 321.0013 61.1774 243.4688 -27.8704 161.6218 -52.6144 -1095.1000 -1078.1480 -552.1182 -109.4835 15.7644 25.7087 0 -864.6332817 9.707E-9 1.245E-5 4.3778395,-1.72114,-2.6566995,6.8241113,-2.0445912,-5.4312626 C01 [X(C15H23N1O3)] 1.6547233 -0.7436076 0.3815392 @ 0.000000431 0.000027616 0.000024524 0.000012190 -0.000010028 0.000027999 -0.000034136 -0.000008398 -0.000016587 -0.000016408 -0.000007469 0.000038328 0.000018754 0.000002707 -0.000001992 0.000021978 0.000029489 0.000004635 0.000009864 -0.000018242 -0.000051125 -0.000010012 -0.000024887 -0.000023496 0.000013840 0.000025300 0.000007490 0.000025086 0.000006594 0.000005863 -0.000017299 -0.000035061 -0.000001486 -0.000000305 0.000006973 0.000000649 0.000000629 -0.000006308 -0.000004931 -0.000000809 0.000006741 0.000001412 -0.000002100 -0.000002841 -0.000011223 0.000040111 0.000013797 0.000001502 -0.000005461 -0.000005266 -0.000001215 -0.000001010 0.000016459 0.000008175 0.000005885 -0.000003896 0.000004402 -0.000005478 0.000002855 0.000003794 -0.000006403 -0.000012633 -0.000002766 -0.000000637 0.000003071 -0.000010784 -0.000002099 -0.000004916 0.000004511 -0.000003926 -0.000011343 0.000007622 -0.000011571 0.000001250 -0.000003063 -0.000001876 0.000003359 0.000000072 0.000005198 -0.000001886 0.000003887 -0.000002769 -0.000003438 0.000003696 -0.000004857 0.000001739 -0.000000238 0.000006539 0.000001231 0.000013196 -0.000018424 -0.000002283 -0.000007584 -0.000008573 0.000008167 0.000002659 -0.000008711 -0.000004381 -0.000011334 0.000000875 -0.000001622 -0.000003291 0.000000200 0.000003549 0.000004109 -0.000000094 0.000000082 -0.000001579 -0.000000769 -0.000001791 -0.000002332 -0.000000280 -0.000000877 -0.000006025 -0.000000315 -0.000001823 -0.000005206 0.000004426 0.000004220 -0.000001850 -0.000001122 0.000000270 0.000000647 -0.000000559 0.000003919 -0.000001064 242.16539999999986 AuxInfo=1/0/N:19,9,10,18,13,17,14,15,6,8,7,12,16,5,11,4,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,7.3,8.3,12.3,13.3,15.3/rA:42OOONCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s7;s7;s1;s11;s12;s11;s12;s3s15;s14s16;s13;s18;s5;s6;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s14;s15;s17;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000171322 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,9,10,18,13,17,14,15,6,8,7,12,16,5,11,4,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,7.3,8.3,12.3,13.3,15.3/rA:42OOONCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s7;s7;s1;s11;s12;s11;s12;s3s15;s14s16;s13;s18;s5;s6;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s14;s15;s17;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31031.inp" -scrdir="/scratch/" chk=000171322-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 000171322 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 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 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 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 (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| 0.000186 0.000051 0.100298 0.026719 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.855515e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1458.9394672687 236 548 236 72 72 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 0 242.16539999999986 AuxInfo=1/0/N:19,9,10,18,13,17,14,15,6,8,7,12,16,5,11,4,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,7.3,8.3,12.3,13.3,15.3/rA:42OOONCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s7;s7;s1;s11;s12;s11;s12;s3s15;s14s16;s13;s18;s5;s6;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s14;s15;s17;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.879840 0.000000 5.629985 8.171760 0.000000 3.581881 3.787735 8.724102 0.000000 2.422808 1.473089 7.929942 2.489098 0.000000 2.890735 2.498127 8.436641 1.474264 1.547841 0.000000 4.250307 4.990864 8.886053 1.490708 3.804872 2.527684 0.000000 1.466706 2.408434 6.528594 3.086737 1.526421 2.564148 4.171561 0.000000 5.570957 6.242133 9.887922 2.465043 4.944006 3.815112 1.542278 5.280830 0.000000 3.731835 5.345774 7.614246 2.493159 4.213732 3.192676 1.544834 4.061225 2.542769 0.000000 1.406989 4.109995 4.227779 4.750927 3.739810 4.256233 5.233197 2.463511 6.454678 4.372583 0.000000 2.391881 4.934091 3.712434 5.658930 4.792011 5.060534 5.884969 3.736960 7.192331 4.841000 1.427737 0.000000 2.790737 4.801897 4.961547 5.631911 4.871548 4.828080 5.718632 4.247491 7.159108 4.790607 2.559950 1.525596 0.000000 2.491385 4.909920 3.758195 5.384048 4.397359 5.132841 5.947062 2.897113 6.950877 5.080491 1.412196 2.468427 3.862173 0.000000 3.684495 6.237280 2.405501 6.909140 6.092856 6.421868 7.054453 4.896404 8.263555 5.862189 2.436940 1.407750 2.558066 2.821256 0.000000 4.221781 6.794165 1.412110 7.362886 6.520613 7.037412 7.603111 5.131111 8.660776 6.411062 2.817423 2.456241 3.861544 2.441853 1.414839 0.000000 3.765385 6.230322 2.482340 6.700389 5.803194 6.491303 7.118107 4.310177 8.067438 6.072440 2.448337 2.849019 4.374475 1.415030 2.449411 1.410402 0.000000 3.078854 4.142614 5.857122 5.946220 4.667881 4.827011 6.294830 4.331935 7.808866 5.684316 3.203759 2.536795 1.523414 4.496814 3.559268 4.757503 5.143314 0.000000 4.421585 5.096507 6.492767 7.171483 5.838018 5.975997 7.479173 5.617283 9.010539 6.897656 4.470580 3.629882 2.546704 5.685175 4.346765 5.588597 6.163702 1.356005 0.000000 3.370164 2.126672 8.658310 2.660664 1.114813 2.177222 4.134753 2.136591 4.988986 4.772607 4.574698 5.751959 5.952257 4.979053 6.990202 7.264833 6.387047 5.750543 6.901543 0.000000 2.455732 2.795094 7.818358 2.114208 2.161308 1.102205 2.608488 2.731698 4.106010 2.816584 3.746648 4.294533 3.869514 4.835850 5.671842 6.447052 6.101600 3.978168 5.126889 3.073303 0.000000 3.830229 2.646168 9.419748 2.171537 2.177742 1.120249 3.073449 3.502008 4.238686 4.007121 5.225955 5.928943 5.494659 6.162565 7.321863 8.021255 7.522745 5.272081 6.263978 2.588771 1.785965 0.000000 4.716828 5.156995 9.467452 2.156053 4.204427 2.710964 1.118676 4.800148 2.166580 2.171714 5.777407 6.247881 5.804540 6.672214 7.471376 8.187078 7.838570 6.268047 7.329098 4.630292 2.630378 2.905862 0.000000 4.434862 4.152779 9.605914 1.028107 2.885044 2.091887 2.098962 3.688223 2.497342 3.356853 5.622603 6.612836 6.612687 6.141868 7.858374 8.242075 7.481783 6.829268 8.028079 2.662468 2.971933 2.409525 2.653734 0.000000 2.118008 2.573146 6.417551 4.097489 2.164646 3.512619 5.257209 1.107998 6.302074 5.139995 2.709391 4.014082 4.699212 2.807354 5.016849 5.072650 4.138043 4.596428 5.789577 2.503546 3.726744 4.314903 5.887212 4.569171 0.000000 2.120888 3.368546 6.613635 2.790197 2.155030 2.839397 3.787715 1.107928 4.662882 3.637381 2.827497 4.165003 4.829659 2.929616 5.198331 5.257541 4.296420 5.184932 6.514510 2.409851 3.115316 3.876444 4.624379 3.339224 1.820053 0.000000 5.553769 6.406816 9.575562 2.697454 4.997696 4.156436 2.184524 5.111051 1.105932 2.818959 6.309465 7.181725 7.380473 6.583335 8.162726 8.380128 7.657343 8.092196 9.362271 4.918277 4.530169 4.749985 3.091753 2.668007 6.050541 4.307222 0.000000 6.244543 7.144476 10.182567 3.432354 5.891101 4.675668 2.190024 6.142590 1.104002 2.764484 7.016525 7.599126 7.498579 7.542722 8.590810 9.029667 8.552283 8.276632 9.434995 6.031449 4.776356 5.075053 2.522028 3.571752 7.192870 5.523492 1.790973 0.000000 6.212159 6.404506 10.843270 2.756561 5.170490 4.030978 2.204180 5.766519 1.107361 3.515585 7.227211 8.017841 7.912547 7.743599 9.159687 9.576712 8.933783 8.406017 9.569964 5.054172 4.515331 4.195089 2.506078 2.395202 6.742241 5.219908 1.795268 1.787273 0.000000 2.891428 4.718503 6.913841 2.725491 3.787277 2.889414 2.206013 3.541690 3.512641 1.104598 3.534618 3.866442 3.701954 4.458192 4.974925 5.671741 5.457075 4.588204 5.799668 4.561047 2.199534 3.752819 2.576843 3.727467 4.598091 3.382750 3.801865 3.810746 4.378831 0.000000 3.763955 5.634271 7.187933 2.788634 4.374099 3.671589 2.183334 3.924474 2.747814 1.105025 4.188508 4.833802 5.121431 4.597952 5.711986 6.021895 5.528370 6.101931 7.383093 4.804009 3.461204 4.622065 3.090884 3.556648 4.918895 3.249591 2.570015 3.035173 3.792254 1.782483 0.000000 4.644298 6.322741 7.997289 3.453218 5.265344 4.136998 2.193561 5.125274 2.838712 1.105989 5.147117 5.382877 5.200639 5.879169 6.285239 6.900845 6.723337 6.216492 7.336464 5.846448 3.652385 4.820759 2.468916 4.231580 6.196643 4.716006 3.256046 2.610983 3.829489 1.790765 1.798681 0.000000 3.679929 0.991158 9.059317 3.926961 2.024987 2.570689 5.082059 3.270874 6.308476 5.647204 4.972880 5.688068 5.343217 5.852989 7.031234 7.682290 7.175611 4.588158 5.404337 2.494192 2.946378 2.280804 5.065627 4.167505 3.533980 4.133014 6.606954 7.200535 6.329597 5.077074 6.075165 6.563614 0.000000 2.611038 4.586704 5.679265 4.799272 4.448231 4.093465 4.728164 4.010035 6.177662 3.823709 2.781346 2.154491 1.109689 4.136436 3.317174 4.515959 4.846749 2.147613 3.225764 5.527962 3.055598 4.754009 4.748621 5.800438 4.697397 4.478706 6.486805 6.473642 6.926541 2.730162 4.302405 4.190862 5.026782 0.000000 3.865331 5.866917 4.909183 6.557808 5.958974 5.813750 6.470222 5.329516 7.875797 5.424139 3.459254 2.165746 1.105186 4.628487 2.648528 4.058171 4.869214 2.164052 2.662582 7.043418 4.799731 6.439108 6.483106 7.558975 5.769655 5.851573 8.134088 8.091054 8.672994 4.373582 5.780367 5.642317 6.358113 1.786927 0.000000 2.774642 4.774351 4.644576 5.108527 4.103164 4.997456 5.843932 2.589526 6.702516 5.179550 2.186136 3.464199 4.744615 1.093594 3.914776 3.427240 2.168184 5.247445 6.475518 4.455904 4.937208 6.029279 6.672953 5.726635 2.351457 2.400897 6.215927 7.394507 7.420209 4.725133 4.581864 6.080749 5.729111 4.881970 5.599078 0.000000 4.566192 7.010218 2.590533 7.717628 6.965274 7.181423 7.741465 5.868240 8.979444 6.496630 3.437741 2.176543 2.777817 3.915574 1.094563 2.164722 3.430777 3.765688 4.258780 7.918016 6.334411 8.017566 8.052166 8.697799 6.020850 6.211487 8.956118 9.218249 9.890685 5.580942 6.446368 6.779758 7.738112 3.619397 2.416599 5.009006 0.000000 4.663378 6.977234 2.753326 7.358159 6.487960 7.266031 7.819214 4.965233 8.632323 6.808871 3.440878 3.946704 5.472128 2.178835 3.448310 2.185051 1.097692 6.204219 7.203019 6.931413 6.983356 8.314795 8.623857 8.060688 4.670167 4.815123 8.101990 9.130516 9.490711 6.309219 6.135523 7.467872 7.946444 5.922858 5.947975 2.490229 4.339560 0.000000 2.531131 3.080643 6.264134 5.330678 3.742517 4.106036 5.910728 3.543531 7.412171 5.512803 3.004241 2.852864 2.226715 4.251914 4.043590 5.041760 5.131174 1.098971 2.134773 4.791623 3.430303 4.518340 5.938897 6.132423 3.742953 4.511376 7.660423 8.006800 7.920237 4.471653 5.896643 6.203366 3.571307 2.568861 3.120661 4.810984 4.486658 6.136261 0.000000 6.102631 8.598085 0.988958 9.092255 8.289878 8.891070 9.314480 6.824625 10.222376 8.073328 4.701088 4.437656 5.790062 3.946133 3.244407 1.987810 2.543113 6.647442 7.336171 8.920111 8.366004 9.907681 9.981304 9.920314 6.623845 6.816207 9.810044 10.546275 11.173242 7.455535 7.531549 8.499145 9.524557 6.461454 5.829315 4.660782 3.561602 2.392841 6.948358 0.000000 4.988751 5.072676 7.318239 7.610220 6.050546 6.297939 8.052795 6.003543 9.591252 7.638901 5.181155 4.524665 3.546033 6.344552 5.264762 6.413455 6.888351 2.142755 1.096240 7.052550 5.565231 6.438958 7.856681 8.385085 6.064855 6.992778 9.965896 10.084528 10.055203 6.560929 8.149347 8.140160 5.272872 4.147266 3.756351 7.038866 5.227033 7.884771 2.484967 8.115482 0.000000 5.169842 6.136496 6.431688 7.910422 6.779066 6.802816 8.054598 6.471438 9.568213 7.332164 5.033937 3.945474 2.812102 6.213758 4.395095 5.708132 6.501770 2.148350 1.097925 7.864246 5.870367 7.121230 7.871370 8.814507 6.687483 7.290055 9.939940 9.888018 10.189713 6.237224 7.827299 7.634114 6.441835 3.537387 2.468021 7.105378 4.034348 7.543433 3.121916 7.341242 1.867893 0.000000 C15H23NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,9,10,18,13,17,14,15,6,8,7,12,16,5,11,4,3,2,1/E:(2,3)/CRV:1.3,4.3,6.3,7.3,8.3,12.3,13.3,15.3/rA:42OOONCCCCCCC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s1s5;s7;s7;s1;s11;s12;s11;s12;s3s15;s14s16;s13;s18;s5;s6;s6;s7;s4;s8;s8;s9;s9;s9;s10;s10;s10;s2;s13;s13;s14;s15;s17;s18;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4576113 0.2006756 0.1765527 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= 12880 NPrTT= 64729 LenC2= 11435 LenP2D= 35904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.85D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 229 229 229 229 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -864.251438028165 -864.361435880458 -0.109997852293 -864.615738327190 -0.254302446732 -864.626795675560 -0.011057348370 -864.632517136314 -0.005721460754 -864.633329651239 -0.000812514925 -864.633370313221 -0.000040661982 -864.633376965662 -0.000006652440 -864.633285126265 0.000091839397 -864.633285251636 -0.000000125372 -864.633285552282 -0.000000300646 -864.633285798239 -0.000000245956 -864.633285817358 -0.000000019119 -864.633285817931 -0.000000000573 -864.633285818186 -0.000000000255 -864.633285818211 -0.000000000025 -864.633285818 16 8.602963030588e+02 -4.934680231702e+03 1.750811175556e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907419. IVT= 188950 IEndB= 188950 NGot= 939524096 MDV= 548272586 LenX= 548272586 LenY= 548216449 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= 27966 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= 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730731. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 2.91D+02 9.61D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.07D+02 2.10D+00. 126 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.58D-01 4.07D-02. 126 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 8.03D-05 7.43D-04. 66 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 7.02D-09 7.73D-06. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 6.60D-13 1.24D-07. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 5.58D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 574 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.806 14.101 186.059 13.419 -18.474 156.317 336.942 32.112 307.387 39.598 -54.231 279.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3581.400S 2017-09-24T21:38:46.000+02:00 -18.78212 -18.78077 -18.76098 -13.98363 -9.95673 -9.95544 -9.95089 -9.94680 -9.93113 -9.92441 -9.90890 -9.90362 -9.90274 -9.89449 -9.89313 -9.88823 -9.88813 -9.87576 -9.87531 -0.96035 -0.95809 -0.92785 -0.82562 -0.77204 -0.71609 -0.71081 -0.68451 -0.67076 -0.65209 -0.61891 -0.60890 -0.60321 -0.55734 -0.54634 -0.51830 -0.51719 -0.48853 -0.47566 -0.46912 -0.45543 -0.44242 -0.42838 -0.42252 -0.40307 -0.40080 -0.39403 -0.38698 -0.38252 -0.37382 -0.36568 -0.35595 -0.34529 -0.34353 -0.34100 -0.33582 -0.33223 -0.32765 -0.31876 -0.31235 -0.30043 -0.29821 -0.29392 -0.29269 -0.28815 -0.27952 -0.27000 -0.24231 -0.22197 -0.21590 -0.20867 -0.17394 -0.16807 -0.03301 -0.00946 -0.00326 0.03174 0.03957 0.05122 0.06804 0.08974 0.09417 0.10046 0.10170 0.10956 0.11229 0.11441 0.12824 0.13156 0.13592 0.13831 0.14679 0.15001 0.15540 0.15997 0.16215 0.16748 0.17033 0.17468 0.17750 0.18200 0.18424 0.18895 0.19534 0.19808 0.20276 0.20979 0.21449 0.22051 0.22919 0.23426 0.24103 0.25527 0.26116 0.26608 0.27498 0.27879 0.28510 0.28984 0.29926 0.30542 0.31358 0.32277 0.33168 0.33629 0.33932 0.33997 0.34595 0.35332 0.36083 0.36823 0.37028 0.37788 0.38125 0.38908 0.39554 0.40269 0.40511 0.40798 0.41586 0.42012 0.43182 0.43860 0.44184 0.44648 0.45486 0.46593 0.47912 0.49087 0.49571 0.50936 0.51313 0.52473 0.53008 0.54544 0.55795 0.57684 0.58633 0.59478 0.61488 0.62731 0.63265 0.66322 0.67013 0.69530 0.71078 0.71828 0.72306 0.73069 0.77456 0.79711 0.80312 0.83126 0.84491 0.86572 0.87513 0.88657 0.89846 0.90751 0.92410 0.93160 0.95214 0.96798 0.96905 0.98523 0.99986 1.00628 1.01278 1.02231 1.04275 1.05308 1.06215 1.07271 1.08853 1.09787 1.10255 1.11316 1.13466 1.15061 1.15671 1.17862 1.19287 1.19621 1.23268 1.23497 1.27197 1.27464 1.29823 1.33015 1.34845 1.36591 1.40744 1.42545 1.49296 1.54054 1.71731 1.74725 1.86585 22.28803 22.44603 22.48345 22.51283 22.54163 22.59048 22.60462 22.63166 22.64081 22.65234 22.67468 22.68033 22.71106 22.72005 22.79558 31.50861 41.51352 41.52658 41.59961 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 H H H H H H H H H H H H H H H H H H H H H H H -0.296698 -0.451207 -0.443414 -0.337949 -0.082193 -0.455329 -0.032237 -0.253237 -0.720690 -0.656572 0.239268 0.380937 -0.603792 -0.319057 -0.542405 0.298654 -0.413065 -0.039485 -0.597471 0.182177 0.256255 0.189679 0.190352 0.253942 0.227429 0.213626 0.222896 0.220519 0.207129 0.232268 0.213133 0.198976 0.333619 0.213711 0.205329 0.245676 0.257198 0.215529 0.276043 0.349853 0.211748 0.208857 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 O O O N C C C C C C C C C C C C C C C -0.296698 -0.117587 -0.093561 -0.084008 0.099984 -0.009395 0.158115 0.187818 -0.070145 -0.012196 0.239268 0.380937 -0.184752 -0.073380 -0.285208 0.298654 -0.197537 0.236558 -0.176866 0.00000 1.65136918e+00 -6.38447397e-01 5.49760907e-01 2.08806144e+02 1.41014115e+01 1.86059088e+02 1.34189547e+01 -1.84735455e+01 1.56317412e+02 -6.9344 -0.0005 -0.0004 -0.0001 4.0377 7.7456 16.5891 17.4550 28.9444 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 16.5618 17.2740 28.8698 45.3809 58.7197 73.3026 99.5338 101.4000 121.4478 149.3270 156.1465 181.5742 196.3366 219.4038 232.4380 246.8277 250.9882 282.9822 289.3283 312.5471 324.6358 337.9323 365.6151 378.3270 381.8435 422.5743 438.7975 453.4844 461.7511 487.8897 503.5462 560.5185 578.5682 598.8309 633.9714 662.5442 713.2162 756.0661 776.3160 783.3317 812.2087 838.2076 873.8616 887.6234 893.3351 917.7192 920.6060 927.5277 928.2331 940.6223 947.4994 952.2409 965.5284 1031.8000 1032.8139 1069.4688 1084.3221 1085.9960 1101.0833 1120.1309 1137.6315 1146.9078 1158.1906 1173.5249 1182.0946 1196.6646 1207.7201 1212.8876 1228.4867 1257.8921 1261.7118 1272.7766 1289.4328 1290.7021 1298.9068 1321.5389 1335.6343 1363.2587 1374.9896 1380.4027 1392.4557 1393.5630 1405.5204 1424.3460 1445.9249 1448.9068 1451.8299 1456.0228 1457.8127 1466.3867 1474.0578 1478.9996 1486.6452 1490.7985 1598.2526 1628.1243 1655.6381 2848.5020 2866.7550 2927.3135 2966.1515 2972.0918 2976.5816 2980.8175 3041.3312 3046.6316 3064.0520 3076.1308 3078.3342 3080.6201 3084.4346 3089.5818 3115.2583 3117.4077 3155.6710 3164.6840 3188.9676 3448.0869 3551.3017 3585.8128 4.1260 4.7148 2.8673 3.7300 4.2490 3.8896 3.4260 2.8587 4.2998 2.7582 5.0561 4.9174 1.1121 1.9446 1.0900 1.2280 3.0478 2.8310 3.1211 2.9936 1.1236 4.2598 4.0747 2.6505 2.7864 2.1716 2.9466 3.0362 3.6935 3.1541 2.8194 2.5426 2.4776 2.7552 1.7110 2.9348 4.2206 3.3020 3.8010 1.5884 2.5561 2.9127 1.5416 1.4304 1.8125 1.4554 1.8028 1.9721 1.7400 1.6013 1.8393 1.9779 2.5565 1.3797 1.7709 2.2311 2.0083 2.1884 2.1932 1.6972 2.1943 1.3731 1.7670 1.6030 1.9984 1.5375 1.5293 1.5193 1.2889 2.1641 1.1847 1.6037 1.3043 1.1681 1.4137 1.3481 1.3885 1.3692 1.2742 1.4149 1.2454 2.6608 2.2093 1.1947 1.1713 1.1724 1.1604 2.0883 1.2664 1.0470 1.0916 1.1221 1.0972 2.1499 7.5086 6.6275 4.6375 1.0726 1.0822 1.0818 1.0629 1.0363 1.0566 1.0357 1.1073 1.0966 1.0991 1.0924 1.0951 1.0604 1.0988 1.0990 1.0953 1.0897 1.0920 1.0933 1.1138 1.0747 1.0658 1.0660 0.0007 0.0008 0.0014 0.0045 0.0086 0.0123 0.0200 0.0173 0.0374 0.0362 0.0726 0.0955 0.0253 0.0552 0.0347 0.0441 0.1131 0.1336 0.1539 0.1723 0.0698 0.2866 0.3209 0.2235 0.2394 0.2285 0.3343 0.3679 0.4640 0.4424 0.4212 0.4707 0.4886 0.5821 0.4052 0.7590 1.2649 1.1121 1.3497 0.5743 0.9935 1.2057 0.6936 0.6640 0.8523 0.7222 0.9002 0.9996 0.8833 0.8347 0.9729 1.0567 1.4042 0.8654 1.1130 1.5035 1.3912 1.5207 1.5667 1.2546 1.6732 1.0642 1.3965 1.3006 1.6453 1.2972 1.3142 1.3169 1.1460 2.0175 1.1112 1.5307 1.2777 1.1466 1.4053 1.3872 1.4594 1.4993 1.4193 1.5885 1.4227 3.0445 2.5715 1.4280 1.4428 1.4501 1.4411 2.6085 1.5857 1.3265 1.3975 1.4461 1.4288 2.8152 11.3006 10.3508 7.4896 5.1279 5.2402 5.4619 5.5098 5.3932 5.5159 5.4220 6.0347 5.9973 6.0797 6.0902 6.1140 5.9292 6.1593 6.1808 6.2629 6.2395 6.4070 6.4515 6.6734 7.5286 7.9199 8.0757 0.0775 0.2414 0.3911 0.2064 0.7994 1.5902 0.6543 1.7046 1.8248 2.5167 2.5092 7.9135 1.7095 29.3536 3.7358 120.9595 0.6397 2.0170 1.2919 9.8590 139.4037 12.7488 1.7822 0.0923 8.0118 11.8851 9.2132 5.2242 7.7749 1.5376 8.8581 0.2573 16.9046 21.1934 53.2973 4.6947 11.3563 32.9702 12.0233 55.7666 10.2950 14.4504 14.2205 2.9754 14.9970 8.1460 14.9607 28.6272 22.8081 58.4779 43.8564 9.9664 19.9758 5.3404 11.0637 72.0140 62.1789 16.3705 7.3642 1.4717 13.2267 181.8412 39.5161 63.6550 53.9435 36.9221 76.2075 116.0050 7.5405 28.4041 15.0765 3.9123 11.0526 19.0363 2.8221 3.3705 22.9295 6.2007 8.6630 30.0539 26.2106 12.0282 9.6967 6.8408 89.9406 12.6256 7.1396 2.3004 4.1480 1.0163 6.5958 37.2375 26.8952 148.3446 12.1346 12.2644 18.1967 106.3968 110.7426 59.7287 29.4580 37.6454 57.6889 14.3799 25.8068 22.4984 35.8453 19.7273 18.3517 13.0646 29.2869 57.5984 4.5070 22.8537 7.5297 8.7935 27.5941 1.0304 3.8740 34.7690 8 8 8 7 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 -0.01 0.03 0.09 0.06 -0.04 0.16 0.02 -0.02 -0.02 -0.07 -0.03 -0.02 0.02 -0.04 0.09 -0.02 -0.01 0.06 -0.05 0.08 -0.06 -0.01 -0.01 0.08 -0.09 0.03 -0.12 -0.05 0.16 -0.14 0.00 0.02 0.06 0.04 -0.04 0.01 0.08 -0.09 -0.03 -0.04 0.06 0.09 0.05 -0.04 -0.02 0.01 0.00 0.01 -0.03 0.05 0.06 0.03 -0.05 -0.11 0.07 -0.07 -0.22 0.03 -0.10 0.06 -0.03 0.06 0.09 0.01 -0.03 0.09 -0.01 0.12 0.01 -0.08 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