Gaussian 09 GINC-KIMIK2106 CBGUSER 000146083 EM64L-G09RevD.01 21-Jul-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 304.21489999999983 0 1 AuxInfo=1/0/N:24,17,18,23,6,15,7,16,22,20,11,13,21,8,9,10,14,19,12,5,4,3,2,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:46OOO1NN2CCC3C3C3C3CC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s4s7;s9s10;s1;s9;s1s13;s8;s14s15;s12;s12;s2s3s12;s4;s4s5;s5s20;s2;s23;s6;s6;s7;s7;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13348.inp" -scrdir="/scratch/" chk=000146083.chk nprocshared=8 mem=21GB #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 000146083 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 15 15 16 17 17 17 18 18 18 20 20 21 22 23 23 23 24 24 24 12 14 19 23 19 10 20 21 21 22 7 8 25 26 10 27 28 9 15 11 13 11 29 17 18 19 14 30 16 16 31 32 33 34 35 36 37 38 22 39 40 41 24 42 43 44 45 46 1.4267 1.3613 1.3654 1.4312 1.2253 1.43 1.3715 1.3723 1.3145 1.3724 1.5347 1.5011 1.0976 1.0966 1.527 1.0981 1.095 1.4024 1.4003 1.4706 1.4007 1.3525 1.0849 1.5278 1.5254 1.5263 1.3956 1.0868 1.3931 1.3942 1.087 1.0861 1.097 1.0952 1.0956 1.0953 1.0962 1.0961 1.3751 1.0804 1.0813 1.0802 1.5139 1.0958 1.0957 1.095 1.095 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 12 19 10 10 20 21 7 7 7 8 8 25 6 6 6 10 10 27 6 6 9 8 8 11 4 4 7 9 9 10 1 1 1 17 17 18 9 9 14 1 1 13 8 8 16 14 14 15 12 12 12 33 33 34 12 12 12 36 36 37 2 2 3 4 4 22 4 4 5 5 5 20 2 2 2 24 24 42 23 23 23 44 44 45 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 14 23 20 21 21 22 8 25 26 25 26 26 10 27 28 27 28 28 9 15 15 11 13 13 7 11 11 10 29 29 17 18 19 18 19 19 14 30 30 13 16 16 16 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 12 12 22 39 39 5 40 40 20 41 41 24 42 43 42 43 43 44 45 46 45 46 46 117.0672 115.6245 126.5442 126.5895 106.8663 104.7522 112.5439 109.5054 108.7709 108.013 110.5245 107.3465 114.7359 109.591 106.0111 107.8514 111.3316 107.0667 119.2743 120.756 119.8595 120.0174 119.5172 120.4626 118.6239 123.3422 118.0237 122.5604 115.4987 121.8938 108.2181 108.0372 109.9411 110.944 110.699 108.9582 120.296 119.7461 119.9413 119.9569 119.9513 120.0911 120.2379 120.3958 119.3636 119.9926 120.879 119.106 110.3918 113.2653 111.4986 105.8129 107.4719 108.0821 111.7182 110.6594 111.6197 108.4312 108.153 106.034 125.3887 110.5982 123.9886 105.1222 124.0754 130.797 112.0908 123.8187 124.0905 111.1685 121.2904 127.5408 109.0122 109.4715 109.4541 109.7392 109.7459 109.4035 110.5552 110.5977 110.9649 106.8722 108.8601 108.8779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 14 14 14 12 12 23 23 19 19 19 20 20 21 21 10 10 21 21 10 10 20 20 22 22 21 21 8 8 8 25 25 25 26 26 26 7 7 25 25 26 26 6 6 27 27 28 28 6 6 15 15 6 6 9 9 8 8 13 13 8 8 11 11 4 4 7 7 1 1 1 18 18 18 19 19 19 1 1 1 17 17 17 19 19 19 1 1 17 17 18 18 9 9 30 30 1 1 13 13 8 8 31 31 4 4 39 39 2 2 2 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 23 23 23 23 23 23 23 23 23 12 12 12 14 14 19 19 23 23 23 10 10 10 10 20 20 20 20 21 21 21 21 21 21 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 15 15 15 15 11 11 11 11 13 13 13 13 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 16 16 16 16 16 16 16 16 22 22 22 22 24 24 24 24 24 24 24 24 24 17 18 19 13 16 3 12 24 42 43 7 11 7 11 22 39 22 39 5 40 5 40 4 40 20 41 10 27 28 10 27 28 10 27 28 9 15 9 15 9 15 4 11 4 11 4 11 11 13 11 13 16 31 16 31 10 29 10 29 14 30 14 30 9 29 9 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 3 2 3 2 3 1 16 1 16 15 32 15 32 14 32 14 32 5 41 5 41 44 45 46 44 45 46 44 45 46 61.0174 -178.7874 -59.9972 89.6885 -90.0021 -0.0017 -178.2546 -179.9979 -59.9502 59.9567 -1.1887 179.9979 178.8317 0.0183 -179.9968 0.7708 -0.0139 -179.2463 179.9725 -0.0401 -0.0104 179.977 0.0299 -179.9574 -0.0391 179.7851 41.1424 -80.3393 164.4327 -79.0063 159.512 44.284 163.9637 42.4819 -72.746 -29.8862 153.934 91.1204 -85.0594 -151.7181 32.1021 154.6786 -26.4443 -82.8945 95.9826 34.2848 -146.8381 2.7575 -176.631 178.9721 -0.4164 177.0163 -2.3864 0.8587 -178.544 14.7885 -167.666 -165.8288 11.7166 -0.222 178.2971 -179.6078 -1.0886 176.9951 -0.3954 -1.825 -179.2155 170.3255 -71.2321 50.94 51.9656 170.408 -67.4199 -69.1311 49.3113 171.4834 175.412 -63.6641 54.1735 -66.1186 54.8053 172.6429 55.9982 176.9222 -65.2403 -62.2044 119.5134 178.2833 0.0011 56.0185 -122.2637 -179.2661 0.424 2.2177 -178.0922 179.7072 -2.0285 0.0171 178.2814 -0.6592 -178.9542 178.7497 0.4546 0.0331 -179.7774 179.1932 -0.6173 59.1417 -59.0271 -179.9682 -60.7407 -178.9095 60.1494 179.0068 60.838 -60.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 276 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 15054 LenP2D= 46746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.16D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00365 0.00409 0.00491 0.00581 0.00632 0.01041 0.01255 0.01307 0.01430 0.01490 0.01688 0.01784 0.01818 0.02082 0.02092 0.02118 0.02124 0.02143 0.02161 0.02174 0.02198 0.02208 0.02283 0.02290 0.02366 0.02579 0.03711 0.04053 0.04234 0.04886 0.05068 0.05402 0.05480 0.05524 0.05563 0.05630 0.05667 0.05740 0.05812 0.05828 0.06004 0.07016 0.08100 0.08874 0.09058 0.09368 0.10978 0.11801 0.13569 0.14413 0.15655 0.15811 0.15927 0.15982 0.15992 0.15997 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16038 0.16064 0.16120 0.17065 0.18028 0.20236 0.21519 0.21570 0.22215 0.22759 0.23207 0.23547 0.23849 0.24306 0.24505 0.24817 0.25044 0.25054 0.25972 0.26915 0.27757 0.28068 0.29114 0.29331 0.29943 0.30495 0.30919 0.31501 0.33880 0.33926 0.33982 0.34041 0.34061 0.34105 0.34121 0.34158 0.34167 0.34205 0.34221 0.34247 0.34284 0.34371 0.34599 0.34669 0.35165 0.35307 0.35346 0.35573 0.35848 0.35952 0.36016 0.37124 0.40563 0.40879 0.41923 0.42063 0.43404 0.44890 0.45971 0.46412 0.46502 0.46876 0.49642 0.50633 0.51587 0.52670 0.53076 0.60618 0.91503 RFO step: Lambda=-2.42232055D-07. 1 2 3 0.00223803 0.00000209 0.00000000 0.00000138 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.84993 2.68836 2.62733 2.83123 2.36747 2.69927 2.66538 2.65612 2.53962 2.66173 2.92340 2.87737 2.09922 2.08835 2.87799 2.09850 2.08834 2.70227 2.66324 2.77524 2.68018 2.58735 2.07193 2.90460 2.90479 2.93469 2.66782 2.06980 2.67207 2.67354 2.07253 2.06777 2.08543 2.08264 2.08532 2.08716 2.08503 2.08028 2.63314 2.05210 2.05332 2.05478 2.88114 2.08906 2.08799 2.08557 2.08491 2.08854 2.06721 2.02292 2.20730 2.22095 1.85484 1.83835 1.96515 1.89310 1.91428 1.89491 1.93142 1.86157 1.93374 1.91643 1.91102 1.90396 1.92681 1.87082 2.06271 2.13699 2.08111 2.08656 2.08794 2.10869 2.05232 2.12586 2.10434 2.11795 2.05938 2.10427 1.93632 1.80007 1.91221 1.96569 1.91180 1.93516 2.09920 2.11037 2.07350 2.08002 2.09833 2.10030 2.11546 2.08443 2.08325 2.08222 2.08562 2.11509 1.92275 1.94438 1.90655 1.87467 1.90234 1.91257 1.93214 1.90250 1.92341 1.89812 1.90452 1.90274 2.14694 1.95167 2.18453 1.85029 2.13470 2.29744 1.95171 2.13889 2.19094 1.92947 2.11441 2.23930 1.86367 1.88666 1.88896 1.96923 1.96712 1.88516 1.94015 1.93669 1.91488 1.88969 1.89003 1.89106 1.13318 -3.04134 -0.97981 1.64154 -1.60202 -0.02045 3.13067 3.11262 -1.04721 0.99049 0.45450 -2.64792 -2.70333 0.47744 3.11774 0.01334 -0.01039 -3.11479 -3.12507 0.07497 0.00292 -3.08023 0.00573 3.08679 -0.01259 3.13237 0.81970 -1.28461 2.94902 -1.27775 2.90112 0.85156 2.97855 0.87424 -1.17533 -0.60314 2.61318 1.49327 -1.57360 -2.75244 0.46388 2.61325 -0.56702 -1.55824 1.54468 0.49319 -2.68707 0.07233 -3.06724 -3.14153 0.00209 3.07271 -0.05926 0.00660 -3.12537 0.23396 -2.96787 -2.90969 0.17167 -0.01510 3.11016 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2.65615 2.53942 2.66173 2.92339 2.87732 2.09919 2.08832 2.87796 2.09848 2.08830 2.70218 2.66327 2.77517 2.68020 2.58734 2.07189 2.90469 2.90478 2.93453 2.66769 2.06975 2.67204 2.67347 2.07250 2.06773 2.08541 2.08255 2.08530 2.08715 2.08497 2.08027 2.63297 2.05207 2.05330 2.05475 2.88109 2.08906 2.08797 2.08553 2.08487 2.08850 2.06722 2.02282 2.20745 2.22095 1.85470 1.83830 1.96535 1.89312 1.91425 1.89471 1.93147 1.86150 1.93399 1.91643 1.91077 1.90379 1.92698 1.87080 2.06280 2.13681 2.08117 2.08658 2.08785 2.10875 2.05236 2.12576 2.10439 2.11807 2.05929 2.10423 1.93624 1.80021 1.91261 1.96558 1.91185 1.93478 2.09921 2.11037 2.07350 2.07988 2.09835 2.10040 2.11547 2.08437 2.08330 2.08212 2.08560 2.11521 1.92273 1.94431 1.90643 1.87486 1.90227 1.91268 1.93216 1.90273 1.92320 1.89805 1.90444 1.90286 2.14695 1.95158 2.18462 1.85036 2.13475 2.29735 1.95183 2.13903 2.19071 1.92949 2.11436 2.23933 1.86367 1.88669 1.88898 1.96920 1.96715 1.88511 1.94012 1.93668 1.91497 1.88972 1.89000 1.89101 1.13228 -3.04233 -0.98098 1.64292 -1.60069 -0.01961 3.13052 3.11211 -1.04773 0.98994 0.45182 -2.65036 -2.70563 0.47538 3.11868 0.01383 -0.00977 -3.11462 -3.12576 0.07378 0.00256 -3.08109 0.00568 3.08727 -0.01213 3.13227 0.81876 -1.28551 2.94828 -1.27859 2.90033 0.85094 2.97779 0.87353 -1.17587 -0.60280 2.61388 1.49363 -1.57287 -2.75225 0.46444 2.61436 -0.56614 -1.55708 1.54561 0.49434 -2.68616 0.07275 -3.06672 -3.14148 0.00224 3.07221 -0.05975 0.00647 -3.12549 0.23340 -2.96858 -2.91034 0.17086 -0.01515 3.11013 3.12860 -0.02931 3.14055 0.06089 0.03953 -3.04013 3.10061 -1.10372 1.01167 1.09284 -3.11149 -0.99610 -1.06886 1.00999 3.12538 3.13981 -1.05618 1.03148 -1.05491 1.03229 3.11995 1.09404 -3.10194 -1.01429 -1.05659 2.09376 3.09866 -0.03418 0.91900 -2.21383 3.05895 0.01950 -0.06667 -3.10612 -3.04911 0.06855 -0.01074 3.10692 -0.00228 -3.11953 3.12968 0.01244 0.01372 -3.13093 3.11376 -0.03088 1.04783 -1.05623 3.13785 -1.02246 -3.12653 1.06756 3.11976 1.01569 -1.07341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000022 0.008187 0.002238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.517699e-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 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 14 15 15 16 17 17 17 18 18 18 20 20 21 22 23 23 23 24 24 24 12 14 19 23 19 10 20 21 21 22 7 8 25 26 10 27 28 9 15 11 13 11 29 17 18 19 14 30 16 16 31 32 33 34 35 36 37 38 22 39 40 41 24 42 43 44 45 46 1.5081 1.4226 1.3903 1.4982 1.2528 1.4284 1.4105 1.4056 1.3439 1.4085 1.547 1.5226 1.1109 1.1051 1.523 1.1105 1.1051 1.43 1.4093 1.4686 1.4183 1.3692 1.0964 1.537 1.5371 1.553 1.4118 1.0953 1.414 1.4148 1.0967 1.0942 1.1036 1.1021 1.1035 1.1045 1.1033 1.1008 1.3934 1.0859 1.0866 1.0873 1.5246 1.1055 1.1049 1.1036 1.1033 1.1052 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 12 19 10 10 20 21 7 7 7 8 8 25 6 6 6 10 10 27 6 6 9 8 8 11 4 4 7 9 9 10 1 1 1 17 17 18 9 9 14 1 1 13 8 8 16 14 14 15 12 12 12 33 33 34 12 12 12 36 36 37 2 2 3 4 4 22 4 4 5 5 5 20 2 2 2 24 24 42 23 23 23 44 44 45 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 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106.0139 122.3095 131.6335 111.825 122.5491 125.5318 110.5507 121.1468 128.3023 106.7805 108.0975 108.2293 112.8284 112.7079 108.0118 111.1623 110.9639 109.7148 108.2713 108.2906 108.3496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 14 14 14 12 12 23 23 19 19 19 20 20 21 21 10 10 21 21 10 10 20 20 22 22 21 21 8 8 8 25 25 25 26 26 26 7 7 25 25 26 26 6 6 27 27 28 28 6 6 15 15 6 6 9 9 8 8 13 13 8 8 11 11 4 4 7 7 1 1 1 18 18 18 19 19 19 1 1 1 17 17 17 19 19 19 1 1 17 17 18 18 9 9 30 30 1 1 13 13 8 8 31 31 4 4 39 39 2 2 2 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 23 23 23 23 23 23 23 23 12 12 12 14 14 19 19 23 23 23 10 10 10 10 20 20 20 20 21 21 21 21 21 21 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 15 15 15 15 11 11 11 11 13 13 13 13 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 14 14 14 14 16 16 16 16 16 16 16 16 22 22 22 22 24 24 24 24 24 24 24 24 17 18 19 13 16 3 12 24 42 43 7 11 7 11 22 39 22 39 5 40 5 40 4 40 20 41 10 27 28 10 27 28 10 27 28 9 15 9 15 9 15 4 11 4 11 4 11 11 13 11 13 16 31 16 31 10 29 10 29 14 30 14 30 9 29 9 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 3 2 3 2 3 1 16 1 16 15 32 15 32 14 32 14 32 5 41 5 41 44 45 46 44 45 46 44 45 64.9263 -174.2557 -56.139 94.0536 -91.789 -1.1716 179.374 178.3398 -60.001 56.7509 26.0407 -151.7144 -154.8895 27.3554 178.6332 0.7642 -0.5955 -178.4645 -179.0534 4.2954 0.1673 -176.4839 0.3286 176.8598 -0.7214 179.4717 46.9654 -73.6026 168.9661 -73.2098 166.2222 48.7909 170.6581 50.0901 -67.3412 -34.5575 149.724 85.5579 -90.1607 -157.7033 26.5781 149.728 -32.4879 -89.2807 88.5035 28.258 -153.9579 4.1441 -175.7397 -179.9965 0.1196 176.0533 -3.3954 0.3782 -179.0705 13.4047 -170.0464 -166.7128 9.8361 -0.8653 178.1992 179.2523 -1.6832 179.9621 3.5012 2.273 -174.1879 177.6902 -63.2106 57.9922 62.6565 -178.2442 -57.0414 -61.2305 57.8687 179.0715 180.0102 -60.406 59.1988 -60.3257 59.2581 178.8628 62.8175 -177.5987 -57.994 -60.5659 119.9938 177.5231 -1.9173 52.6164 -126.824 175.2727 1.1221 -3.8114 -177.962 -174.7105 3.9202 -0.6215 178.0092 -0.1311 -178.7379 179.318 0.7112 0.8252 -179.3854 178.4154 -1.7953 60.0439 -60.5094 179.7932 -58.5736 -179.1269 61.1757 178.7539 58.2006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,17,18,23,6,15,7,16,22,20,11,13,21,8,9,10,14,19,12,5,4,3,2,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:46OOO1NN2CCC3C3C3C3CC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s4s7;s9s10;s1;s9;s1s13;s8;s14s15;s12;s12;s2s3s12;s4;s4s5;s5s20;s2;s23;s6;s6;s7;s7;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.837217 0.000000 3.384025 2.302939 0.000000 7.311619 7.103701 7.020447 0.000000 8.949180 8.213172 8.419202 2.228923 0.000000 5.656824 6.884278 6.320731 3.850790 6.064108 0.000000 6.416570 7.040043 6.450889 2.543392 4.748293 1.534743 0.000000 4.156990 5.534528 5.085547 4.344573 6.489634 1.501074 2.524905 0.000000 3.666818 4.486290 4.423093 3.808542 5.743391 2.505767 2.863731 1.402437 0.000000 6.090927 6.261913 6.064952 1.429985 3.604467 2.578479 1.527030 2.916796 2.476427 0.000000 4.879672 5.040914 5.136311 2.449485 4.278931 2.873042 2.470142 2.488588 1.470616 1.352454 0.000000 1.426659 2.379147 2.433507 7.913967 9.487017 6.439397 7.054796 4.964501 4.462675 6.745252 5.589617 0.000000 2.387050 3.263380 3.583868 4.929272 6.629803 3.791594 4.246003 2.421679 1.400721 3.726378 2.492667 3.223181 0.000000 1.361283 3.415355 3.524207 6.191727 7.991001 4.295580 5.097330 2.795748 2.425267 4.892610 3.773315 2.378210 1.395573 0.000000 3.656293 5.621875 5.046082 5.742084 7.879007 2.522645 3.793773 1.400269 2.425495 4.312894 3.771905 4.457447 2.789727 2.413741 0.000000 2.384831 4.704543 4.327154 6.532420 8.538762 3.801931 4.916373 2.422937 2.800676 5.127953 4.271251 3.223874 2.416169 1.393099 1.394152 0.000000 2.394232 3.716637 2.782150 8.385418 10.150893 6.373966 7.116904 4.990786 4.882860 7.122827 6.148096 1.527787 3.932318 2.870515 4.203324 3.056814 0.000000 2.389546 2.813347 3.464880 9.221479 10.651801 7.884395 8.515803 6.391854 5.826254 8.110427 6.886096 1.525416 4.493604 3.664866 5.832347 4.509770 2.515380 0.000000 2.418731 1.365415 1.225306 7.168847 8.551595 6.383435 6.665407 5.007475 4.229575 6.164916 5.046386 1.526304 3.087703 2.894183 4.888924 3.943886 2.512404 2.483806 0.000000 8.563727 8.397176 8.130341 1.371505 2.266599 4.433552 2.987817 5.259923 4.978241 2.502296 3.731033 9.137868 6.190093 7.388491 6.635349 7.579245 9.489767 10.490285 8.387489 0.000000 7.641116 7.026921 7.271065 1.372349 1.314500 5.045128 3.852518 5.295028 4.460914 2.503543 2.991502 8.212753 5.318127 6.681945 6.666677 7.261054 8.891685 9.388383 7.337644 2.203760 0.000000 9.448616 8.970476 8.887089 2.180796 1.372449 5.744791 4.322249 6.460198 5.988926 3.577336 4.607028 9.993981 7.074803 8.361564 7.854180 8.702271 10.477514 11.269086 9.125346 1.375082 2.128452 0.000000 4.178750 1.431222 2.709706 6.811639 7.607523 7.317077 7.169652 6.131872 4.950595 6.220107 5.121874 3.708027 3.985332 4.504336 6.479890 5.773105 4.878238 4.137630 2.367073 8.056675 6.542402 8.454295 0.000000 4.989538 2.398343 4.199455 7.212049 7.662880 8.159793 7.954361 7.018944 5.715355 6.805063 5.675002 4.762037 4.756121 5.393954 7.462602 6.753677 6.108802 4.904490 3.662434 8.485457 6.682003 8.693616 1.513912 0.000000 6.053330 7.457359 7.151605 4.110490 6.214086 1.097617 2.164518 2.115886 3.003013 2.983172 3.265594 7.012660 4.232704 4.720662 2.976111 4.214891 7.039572 8.382700 7.071010 4.642958 5.241893 5.896397 7.944034 8.646855 0.000000 6.149390 7.520971 6.673885 4.675954 6.887911 1.096557 2.154288 2.147061 3.372756 3.486090 3.873055 6.823658 4.542107 4.810677 2.679061 4.053159 6.511250 8.294308 6.851096 5.057612 5.945875 6.418942 7.999902 8.962956 1.767740 0.000000 6.612334 7.047923 6.131876 2.973124 5.063351 2.165997 1.098134 2.941713 3.291498 2.136776 3.003921 7.041570 4.556947 5.335069 4.055162 5.129147 6.963805 8.540491 6.543196 3.261228 4.246364 4.566201 7.096133 8.024063 3.049015 2.377521 0.000000 7.421391 8.096416 7.542060 2.704528 4.719981 2.116982 1.095028 3.414725 3.849402 2.178862 3.326005 8.117542 5.248416 6.087603 4.609370 5.823811 8.158256 9.571102 7.754977 2.681397 4.058965 4.038285 8.193486 8.908373 2.339553 2.516351 1.763748 0.000000 4.940094 4.651820 5.153307 2.725394 4.039105 3.938302 3.483467 3.423788 2.171023 2.134608 1.084886 5.622042 2.666845 4.055191 4.587809 4.838141 6.419271 6.770588 4.944265 4.095986 2.731747 4.682767 4.572967 4.888253 4.231238 4.952198 3.971766 4.254022 0.000000 2.628830 2.604045 3.511742 5.017857 6.415378 4.660193 4.869500 3.406365 2.157225 4.037141 2.705053 3.312757 1.086762 2.154678 3.876159 3.399934 4.350529 4.366365 2.875862 6.354252 5.122007 7.057309 3.170976 3.745488 5.059543 5.488291 5.175397 5.852306 2.428215 0.000000 4.529158 6.633104 5.889438 6.379153 8.573943 2.740993 4.159386 2.163888 3.413587 4.974879 4.649827 5.268551 3.876492 3.394328 1.086950 2.147382 4.769378 6.599780 5.809433 7.115926 7.421523 8.403723 7.512361 8.533346 3.092102 2.495117 4.373671 4.808739 5.544187 4.962743 0.000000 2.642038 5.228567 4.781574 7.602073 9.623257 4.664540 5.876243 3.400634 3.886532 6.189464 5.357003 3.329197 3.406028 2.161846 2.143951 1.086148 2.847591 4.413320 4.367832 8.618825 8.346958 9.765905 6.420295 7.422647 5.022852 4.745316 6.043674 6.741142 5.907297 4.304329 2.455481 0.000000 3.345434 4.064806 2.864295 9.143632 10.840820 7.281593 7.931654 5.947109 5.810700 7.934781 6.995442 2.169217 4.869321 3.918228 5.196842 4.123324 1.097003 2.703741 2.837250 10.221388 9.614590 11.176518 5.094439 6.377917 8.013179 7.360535 7.666886 8.983978 7.226920 5.177181 5.703955 3.866348 0.000000 2.786061 4.021250 2.632638 7.681096 9.532770 5.558604 6.260222 4.273392 4.315095 6.402776 5.568293 2.203492 3.628883 2.726604 3.541024 2.668876 1.095190 3.485226 2.725264 8.704343 8.301669 9.747911 5.006508 6.338502 6.318423 5.612134 6.020424 7.291380 5.980625 4.214539 4.068034 2.652795 1.748608 0.000000 2.603233 4.544879 3.863547 8.967657 10.819779 6.579971 7.518926 5.214503 5.299997 7.638539 6.673062 2.182065 4.389882 3.111060 4.190760 2.971356 1.095624 2.842009 3.471532 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2.512975 2.504616 1.468592 1.369169 0.000000 1.508118 2.439251 2.494446 8.150584 9.857217 6.711389 7.324349 5.205241 4.676757 6.981203 5.799153 0.000000 2.444390 3.318849 3.835105 4.947298 6.733522 3.839997 4.304513 2.462070 1.418290 3.751897 2.510487 3.393071 0.000000 1.422619 3.468325 3.662079 6.215950 8.099860 4.357558 5.156702 2.837166 2.454280 4.920051 3.802711 2.518324 1.411751 0.000000 3.744355 5.702612 5.277833 5.731081 7.905901 2.570378 3.826604 1.409327 2.449452 4.305161 3.790444 4.667708 2.819569 2.441137 0.000000 2.459369 4.778545 4.477436 6.553217 8.622209 3.869709 4.973717 2.460484 2.841105 5.150959 4.309663 3.389738 2.451329 1.413998 1.414778 0.000000 2.508791 3.765117 2.820933 8.783836 10.678117 6.840319 7.565569 5.402615 5.245314 7.519366 6.503684 1.537046 4.208449 3.095822 4.581455 3.350646 0.000000 2.385574 2.886055 3.583313 9.341458 10.885461 8.067487 8.703681 6.547828 5.930212 8.238424 6.973996 1.537149 4.552166 3.736056 5.992050 4.641444 2.557975 0.000000 2.500897 1.390322 1.252809 7.449001 9.024545 6.645393 6.929938 5.235910 4.452299 6.429925 5.284946 1.552970 3.266660 2.997804 5.060320 4.061950 2.524043 2.544774 0.000000 8.602452 8.303470 8.305686 1.410456 2.302914 4.510129 3.031590 5.301307 4.977699 2.534699 3.727594 9.261752 6.174319 7.387914 6.678497 7.613676 9.778231 10.517335 8.475714 0.000000 7.818373 7.389334 8.015908 1.405557 1.343912 4.910146 3.836128 5.277148 4.501639 2.538985 3.049201 8.622027 5.432801 6.793242 6.663492 7.329299 9.453576 9.653803 7.883552 2.253024 0.000000 9.540322 8.997588 9.222610 2.239486 1.408525 5.775545 4.359459 6.506348 6.018910 3.630341 4.636864 10.204786 7.110502 8.410278 7.906603 8.767901 10.851560 11.366585 9.342850 1.393399 2.188815 0.000000 4.306007 1.498220 2.743620 6.874297 7.917571 7.374822 7.201900 6.192551 4.995514 6.271985 5.161270 3.828313 4.040242 4.564914 6.533590 5.839983 4.972832 4.303488 2.449017 7.849294 6.967312 8.402843 0.000000 5.077969 2.426543 4.232586 7.119455 7.781653 8.107608 7.871285 6.991003 5.654889 6.722318 5.580815 4.850377 4.726402 5.415156 7.457509 6.786013 6.183956 5.006272 3.718254 8.154483 6.906377 8.488097 1.524632 0.000000 6.154749 7.534896 7.502938 3.952630 5.960785 1.110861 2.171610 2.151698 3.000618 2.867410 3.208181 7.263876 4.258157 4.789815 3.075734 4.318733 7.495928 8.515730 7.310317 4.750526 4.886653 5.883041 7.976773 8.555958 0.000000 6.297040 7.678124 7.099189 4.653254 6.855190 1.105105 2.183099 2.174207 3.430345 3.476261 3.912625 7.143910 4.619478 4.890902 2.721279 4.123702 7.038672 8.548824 7.161869 5.153438 5.868623 6.477552 8.110750 8.965466 1.777403 0.000000 6.674412 7.070067 6.435932 3.026739 5.211488 2.188693 1.110478 2.920577 3.282280 2.158416 3.015881 7.247738 4.548942 5.316935 4.025184 5.111296 7.351761 8.697840 6.734057 3.244369 4.407901 4.629591 7.044731 7.870147 3.084837 2.459288 0.000000 7.582622 8.203844 7.920963 2.639825 4.610999 2.180697 1.105104 3.491445 3.926797 2.171147 3.382327 8.412680 5.340320 6.191080 4.699414 5.933740 8.636576 9.780505 8.031643 2.767518 3.914024 4.041836 8.222165 8.819232 2.427211 2.562701 1.783196 0.000000 5.050600 4.737301 5.506848 2.693836 4.075088 3.958298 3.517221 3.476365 2.206913 2.145585 1.096419 5.842276 2.727710 4.133050 4.649237 4.925063 6.761902 6.858147 5.194372 4.025169 2.801082 4.652538 4.626757 4.794217 4.189321 5.006299 3.967864 4.292870 0.000000 2.649072 2.636508 3.740088 5.075531 6.577189 4.723019 4.953216 3.462401 2.192586 4.101424 2.752450 3.424758 1.095290 2.163952 3.914408 3.434173 4.545806 4.353063 3.028864 6.343348 5.314555 7.111788 3.234594 3.709354 5.084462 5.583002 5.195210 5.961934 2.516178 0.000000 4.627854 6.723749 6.111665 6.360243 8.574996 2.785356 4.181330 2.169779 3.443522 4.960647 4.671567 5.485101 3.916206 3.432923 1.096734 2.173940 5.156387 6.788534 5.979763 7.177116 7.384005 8.458842 7.569790 8.537616 3.220480 2.512980 4.340798 4.892308 5.607329 5.010881 0.000000 2.684257 5.280569 4.843973 7.634089 9.713849 4.758323 5.950657 3.455170 3.935069 6.224269 5.403646 3.429699 3.437698 2.172637 2.191380 1.094218 3.047333 4.528191 4.418746 8.669491 8.419792 9.844555 6.473820 7.462101 5.166705 4.841295 6.041078 6.873640 5.999209 4.327125 2.519236 0.000000 3.465155 4.049496 2.788056 9.505504 11.353114 7.734351 8.351434 6.334036 6.129733 8.293686 7.303008 2.179414 5.097162 4.111181 5.565677 4.405554 1.103563 2.833776 2.773792 10.436305 10.175953 11.491782 5.104735 6.379699 8.456938 7.898695 8.031137 9.430419 7.508439 5.319148 6.104716 4.095411 0.000000 2.806410 4.074325 2.733468 8.128345 10.124395 6.025225 6.729969 4.669477 4.681175 6.834094 5.952868 2.193976 3.882915 2.850696 3.851054 2.831758 1.102084 3.518559 2.764454 9.037682 8.924119 10.179038 5.110858 6.421344 6.769231 6.135759 6.438856 7.784990 6.353092 4.411064 4.367756 2.653776 1.777712 0.000000 2.732365 4.589781 3.914444 9.419962 11.355998 7.158844 8.065732 5.730580 5.732551 8.100938 7.086059 2.167474 4.716253 3.415529 4.709783 3.408057 1.103506 2.774929 3.483275 10.454866 10.090674 11.553748 5.908898 7.011036 7.714309 7.293374 7.937235 9.101065 7.394365 5.140466 5.143329 2.781844 1.796767 1.802087 0.000000 3.378402 3.248043 3.610373 10.068954 11.586044 8.891018 9.451666 7.383159 6.765153 8.998344 7.764014 2.187032 5.413313 4.639667 6.821345 5.489828 2.823822 1.104478 2.821108 11.185040 10.397849 12.027332 4.466993 5.235930 9.417940 9.328586 9.343741 10.545502 7.625372 5.172671 7.584669 5.324468 2.652142 3.840753 3.136036 0.000000 2.597313 3.896032 4.494725 9.913760 11.523474 8.309305 9.113156 6.791988 6.336950 8.743934 7.491987 2.164451 4.998865 3.979144 6.063203 4.657295 2.788743 1.103349 3.495761 11.121815 10.250205 12.011449 5.353373 5.992256 8.676369 8.730937 9.172177 10.163301 7.455722 4.946794 6.751886 4.331493 3.183399 3.791316 2.549603 1.794672 0.000000 2.603519 2.548220 3.952446 9.105972 10.473071 8.199017 8.747891 6.702140 5.894171 8.105128 6.779933 2.177944 4.476434 3.932313 6.331920 5.048760 3.507751 1.100837 2.772768 10.334758 9.261767 11.074307 3.916295 4.309651 8.567717 8.803797 8.828139 9.805941 6.505609 4.044760 7.221704 5.108109 3.835363 4.350788 3.778596 1.796733 1.794673 0.000000 8.802837 8.623080 8.333945 2.192240 3.368482 4.335859 2.808778 5.262856 5.175843 2.849297 4.133100 9.393366 6.431996 7.527152 6.563477 7.593501 9.743796 10.736609 8.627522 1.085922 3.290234 2.265240 8.208581 8.688900 4.723922 4.768466 2.748249 2.432808 4.631447 6.736366 6.939366 8.603147 10.370587 8.914798 10.418092 11.368960 11.325392 10.661996 0.000000 7.312621 6.920227 7.833687 2.190800 2.164255 5.084417 4.284608 5.221172 4.286997 2.864347 2.913073 8.196495 5.031554 6.399887 6.540030 7.056714 9.153763 9.107450 7.538539 3.292075 1.086571 3.246201 6.591355 6.375539 4.953785 6.130286 4.957580 4.506808 2.404112 4.793281 7.339081 8.132213 9.911585 8.731953 9.744084 9.895106 9.671918 8.629401 4.284687 0.000000 10.588976 9.952914 10.107957 3.303598 2.179584 6.699507 5.246292 7.506726 7.069291 4.661850 5.703532 11.207866 8.164947 9.456676 8.896470 9.790632 11.825371 12.379759 10.294205 2.236520 3.220152 1.087342 9.275352 9.344919 6.814811 7.316276 5.418504 4.814734 5.713793 8.157851 9.402770 10.860074 12.429760 11.128604 12.551504 13.008731 13.048252 12.090961 2.789224 4.238123 0.000000 4.455005 2.120318 2.710958 5.924412 7.050780 6.573291 6.261387 5.514044 4.325410 5.349665 4.351634 4.142631 3.625646 4.361996 6.013050 5.534398 5.127856 4.938293 2.711423 6.830307 6.121801 7.430007 1.105485 2.203276 7.232817 7.304317 6.047925 7.263531 3.886564 2.939604 7.034406 6.288037 5.347140 5.026515 6.105122 5.195340 5.937560 4.666235 7.147277 5.870572 8.290856 0.000000 4.932779 2.121603 2.654306 7.708915 8.746578 8.154638 7.954931 6.972128 5.872142 7.118298 6.084796 4.137482 4.930063 5.289260 7.219348 6.478826 5.088039 4.515557 2.689772 8.579306 7.863780 9.142758 1.104917 2.201354 8.838071 8.807951 7.672566 8.983167 5.615596 4.232508 8.205091 7.012435 4.978891 5.271532 6.081142 4.407456 5.613252 4.267892 8.861112 7.565162 9.959309 1.788387 0.000000 4.835247 2.681668 4.676143 6.497994 7.114132 7.553248 7.353075 6.482688 5.094253 6.121255 4.935502 4.943925 4.224507 5.057656 7.035789 6.441130 6.353442 5.154915 4.007488 7.631609 6.180180 7.931220 2.181151 1.103637 7.883847 8.482160 7.497521 8.259800 4.064552 3.140455 8.131520 7.187023 6.726735 6.545900 7.092800 5.596452 6.030985 4.375460 8.249114 5.536356 8.835185 2.556475 3.117106 0.000000 5.279549 2.682437 4.639717 8.156557 8.796987 8.961856 8.837813 7.759658 6.458635 7.713513 6.514330 4.939175 5.385638 5.876023 8.089878 7.268009 6.319697 4.752794 3.990906 9.227820 7.908856 9.552778 2.178390 1.103285 9.377629 9.804888 8.857265 9.804257 5.740063 4.375017 9.161746 7.828087 6.435566 6.733471 7.071271 4.874338 5.713788 3.950934 9.768758 7.309412 10.414778 3.116584 2.548897 1.788503 0.000000 6.101498 3.399084 4.874138 7.165666 7.576649 8.604160 8.177913 7.613892 6.257250 6.966304 5.963563 5.837902 5.504139 6.318217 8.206914 7.652486 7.093417 6.050838 4.579698 8.074871 6.864100 8.272491 2.163987 1.105207 9.076856 9.473397 8.124443 9.068033 5.114362 4.506759 9.280373 8.382498 7.223503 7.253697 7.978002 6.199798 7.061822 5.386747 8.636548 6.415959 9.042144 2.551546 2.551512 1.790279 1.790660 0.000000 0.3765445 0.1260345 0.1021131 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= 275 275 275 275 275 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 14951 LenP2D= 46155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.60D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 273 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1070.48916695747 -1070.49299149503 -0.003824537559 -1070.81522968767 -0.322238192639 -1070.62342933462 0.191800353054 -1070.93830152247 -0.314872187852 -1070.96061217170 -0.022310649230 -1070.96270986062 -0.002097688926 -1070.96300621143 -0.000296350803 -1070.96302130894 -0.000015097511 -1070.96311360330 -0.000092294360 -1070.96311296878 0.000000634524 -1070.96311424780 -0.000001279023 -1070.96311435258 -0.000000104786 -1070.96311440504 -0.000000052451 -1070.96311441458 -0.000000009546 -1070.96311441478 -0.000000000196 -1070.96311441481 -0.000000000031 -1070.96311441480 0.000000000005 -1070.96311441 18 1.067407041802e+03 -6.567543665810e+03 2.393422223390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769691. IVT= 264586 IEndB= 264586 NGot= 2818572288 MDV= 1999377018 LenX= 1999377018 LenY= 1999295921 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.86512332e-01 -9.90843293e-01 3.26206478e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019899342 0.007114873 -0.044870899 0.008147101 -0.005880143 -0.016687349 -0.014961664 0.007118220 0.036533924 0.035952420 -0.022421317 -0.001979024 -0.015154648 0.026922500 -0.007001320 -0.000655933 0.006619579 -0.000428708 -0.008315932 0.003208551 0.000922559 -0.000799576 -0.015021353 0.005698346 -0.012608067 0.009391965 -0.001581836 -0.005172632 -0.014665070 0.000595164 0.013112788 0.003373056 -0.004222592 0.020916712 -0.003344426 0.019294082 -0.002699421 0.007877855 -0.004390042 -0.021271013 -0.004908709 0.006002845 -0.004091623 -0.000386698 0.000052749 0.004775412 -0.016745292 -0.001273627 0.006891581 0.000360652 0.017182802 0.004808324 0.000798169 -0.011774561 0.015625303 -0.013819149 -0.016510529 -0.016810079 -0.016413200 0.013102336 0.029389187 0.016320335 -0.016239561 -0.032630310 -0.002647295 0.011933430 -0.014891069 0.026382495 0.005955077 0.003955475 -0.003106228 -0.007820929 -0.004387008 -0.003317073 -0.006095032 -0.000477585 -0.004852692 0.002190482 0.000172507 0.000743461 0.007696030 -0.008112005 0.000790711 0.001192097 -0.000322944 0.007790564 -0.002239793 0.002564228 0.005329185 -0.001631227 -0.001773562 -0.005836775 0.001942159 0.006156823 -0.000407333 -0.000807003 0.003445668 0.002310560 0.003296492 -0.004950590 0.000601351 0.000448724 0.002672562 -0.001058241 -0.005853145 0.001661019 0.001385339 0.005220561 0.002280437 -0.006357400 0.000763110 -0.004193472 0.003912418 -0.001424434 0.000025964 -0.002113803 0.000990345 0.003047326 0.000156741 -0.001174767 -0.005219398 0.000393196 0.001447813 -0.004760331 -0.002647601 0.006615653 0.001131906 0.000018658 0.008139477 -0.004539029 -0.001215652 -0.004755444 0.005350865 0.003399273 -0.001348357 -0.003185059 0.004845741 0.002893923 0.044870899 0.010963333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1070.98861092713 -1070.98862850697 -0.000017579838 -1070.98862821806 0.000000288909 -1070.98862863862 -0.000000420560 -1070.98862865068 -0.000000012060 -1070.98862866417 -0.000000013491 -1070.98862866467 -0.000000000500 -1070.98862866470 -0.000000000028 -1070.98862866471 -0.000000000006 -1070.98862866 9 1.065805201185e+03 -6.490609682915e+03 2.356139763663e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769691. IVT= 264586 IEndB= 264586 NGot= 2818572288 MDV= 1999377018 LenX= 1999377018 LenY= 1999295921 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811409 -18.777223 -18.767391 -14.072364 -13.990451 -10.030698 -9.984102 -9.965859 -9.962750 -9.960743 -9.953038 -9.936384 -9.925613 -9.923744 -9.920677 -9.919364 -9.917681 -9.916633 -9.912743 -9.910617 -9.909016 -9.901426 -9.892228 -9.890497 -1.014672 -0.948687 -0.944088 -0.935517 -0.830176 -0.795686 -0.752355 -0.731996 -0.712099 -0.705500 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1.326443 1.356877 1.371250 1.378989 1.389406 1.441996 1.474621 1.491769 1.698597 1.765992 1.812503 22.294659 22.408807 22.418682 22.473732 22.479196 22.490191 22.545409 22.574223 22.591025 22.601042 22.613348 22.635855 22.641088 22.651668 22.671498 22.698841 22.724997 22.748918 22.800325 31.465960 31.520585 41.519469 41.554966 41.584845 29.115283 29.116751 29.116646 22.044776 22.047738 15.955895 15.960157 15.956770 15.959607 15.956072 15.955315 15.955902 15.953567 15.956715 15.954078 15.955597 15.952949 15.956722 15.954375 15.954187 15.952630 15.956536 15.955342 15.955438 2.473681 2.491180 1.820101 2.816677 1.872684 1.568636 1.581716 1.631859 1.544321 1.523433 1.705551 1.714454 1.690290 1.377154 1.581161 1.644879 1.589432 1.499571 1.517356 1.586608 1.618228 1.446667 1.586924 1.541010 1.174211 1.159309 1.109161 1.274416 1.516841 1.278609 1.739289 1.305923 1.459771 1.595240 1.342858 1.359358 1.364282 1.340501 1.341741 1.403310 1.379037 1.195279 1.220604 1.180694 1.194165 1.300152 1.247931 1.297282 1.359747 1.303359 1.556946 1.769530 1.422654 1.731049 1.515485 2.250688 1.385802 2.266638 1.519376 2.318055 1.870985 1.426052 1.403646 1.474652 2.279373 1.540017 1.678380 1.628864 1.764039 2.121567 1.402858 1.893760 1.208765 1.342793 1.422782 1.213783 1.485741 1.258166 1.342671 1.369473 1.279035 1.438441 1.357638 1.563514 1.422829 1.587859 1.250754 1.305580 1.181113 1.424225 1.301227 1.288825 1.358955 1.252047 1.320579 1.375663 1.327079 1.374044 1.192748 1.461585 1.353573 1.549678 1.333090 1.436579 1.532016 1.310060 1.486493 1.422807 1.172813 2.149127 1.628066 1.471659 1.274724 1.383509 1.489322 1.463011 1.537941 1.559745 1.644772 1.621270 1.608181 1.399958 1.645820 1.483191 1.786508 1.497631 1.369207 1.432849 1.700057 1.705816 1.885566 2.008200 1.701383 1.585593 1.732060 2.254032 1.837421 2.048664 1.880150 1.671953 1.773459 2.258169 2.095348 2.161868 2.196572 1.876484 2.195883 1.909840 2.194163 1.940052 2.346915 2.352426 2.298082 2.283231 2.295459 2.603174 2.096672 2.346652 1.965673 2.064891 2.351095 2.242949 2.073115 2.186955 2.368643 2.378210 2.179078 2.579143 2.144763 3.433453 2.138388 2.648610 2.025281 2.307090 2.259515 2.187929 2.063151 2.314878 2.294409 2.286534 2.403887 2.550506 2.369660 2.606162 2.460525 2.611581 2.905678 2.611420 2.699281 2.877301 2.701103 2.780866 2.875690 2.926902 3.022795 2.846714 2.910781 3.011927 2.946338 3.014224 2.952601 2.917947 2.671862 2.534781 2.775057 2.646088 2.720825 2.701742 2.721438 2.802718 2.784644 2.867150 2.771378 2.760149 2.748925 2.898618 3.118794 2.723676 2.727313 2.817635 2.873907 2.669112 2.802477 3.035624 2.874229 2.918108 2.948620 3.312338 3.388404 3.134794 3.130167 3.072408 3.698536 5.119063 5.357367 5.458936 57.408424 57.400827 57.406544 57.398574 57.405507 57.405628 57.404901 57.406804 57.404492 57.409215 57.382531 57.396207 57.394500 57.384263 57.387335 57.400176 57.400261 57.396940 57.385306 80.071859 80.070236 105.848120 105.840596 105.839664 1.065805201185D+03 PT6879.200S 2017-07-21T06:56:17.000+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 43 44 45 46 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.261606 -0.234052 -0.193281 -0.167681 -0.046857 -0.585860 -0.549959 0.363348 0.375660 0.448171 -0.548998 0.217174 -0.566518 0.291186 -0.426810 -0.365829 -0.743068 -0.734809 0.200005 -0.186021 -0.245671 -0.374293 -0.244369 -0.681913 0.240091 0.232130 0.251859 0.226181 0.236596 0.261638 0.242944 0.248360 0.232266 0.259678 0.221575 0.217833 0.232904 0.258364 0.260777 0.250544 0.255886 0.225218 0.231112 0.226447 0.230437 0.219210 0.00000 -10.03070 -9.98410 -9.96586 -9.96275 -9.96074 -9.95304 -9.93638 -9.92561 -9.92374 -9.92068 -9.91936 -9.91768 -9.91663 -9.91274 -9.91062 -9.90902 -9.90143 -9.89223 -9.89050 -1.01467 -0.94869 -0.94409 -0.93552 -0.83018 -0.79569 -0.75236 -0.73200 -0.71210 -0.70550 -0.68819 -0.67321 -0.65745 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0.35213 0.35899 0.36008 0.36327 0.37012 0.37217 0.37373 0.37851 0.38455 0.38907 0.39372 0.40061 0.40616 0.41074 0.42476 0.42634 0.43048 0.43691 0.44156 0.45081 0.46774 0.46898 0.47870 0.48729 0.49086 0.50071 0.51073 0.51388 0.51912 0.53327 0.53849 0.54339 0.55295 0.56739 0.59083 0.60644 0.61205 0.61792 0.62672 0.63507 0.64517 0.65359 0.67879 0.69804 0.71425 0.72459 0.73590 0.73763 0.75543 0.76725 0.77614 0.78202 0.82021 0.82672 0.84060 0.85680 0.86271 0.86420 0.89240 0.89286 0.90100 0.91098 0.91386 0.92878 0.94444 0.96627 0.97101 0.98071 0.99270 1.00268 1.03265 1.03970 1.05401 1.05807 1.06876 1.07166 1.07989 1.08322 1.10209 1.11139 1.12046 1.12309 1.12918 1.13433 1.14577 1.16192 1.17920 1.18538 1.21332 1.22014 1.24877 1.26352 1.26780 1.31132 1.32644 1.35688 1.37125 1.37899 1.38941 1.44200 1.47462 1.49177 1.69860 1.76599 1.81250 22.29466 22.40881 22.41868 22.47373 22.47920 22.49019 22.54541 22.57422 22.59102 22.60104 22.61335 22.63585 22.64109 22.65167 22.67150 22.69884 22.72500 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13237 0.85934 0.94271 0.92750 1.03527 1.27953 1.10137 0.22588 0.41790 0.37458 1.13241 0.85924 0.94993 0.91400 1.18754 1.03471 1.18987 0.39779 0.21619 0.38664 1.13254 0.85913 0.97731 0.85646 1.06829 1.25132 1.05467 0.37470 0.42516 0.21998 1.15924 0.83098 0.83560 0.71740 1.01244 1.04763 1.02490 0.16762 0.23913 0.18150 1.15988 0.83027 0.89454 0.76906 0.93576 0.99989 0.95430 0.08964 0.30018 0.15495 1.17424 0.81416 0.71932 0.68276 0.86510 0.89381 0.92031 0.11506 0.17558 0.22642 1.17423 0.81420 0.72011 0.67202 0.92114 0.85303 0.90934 0.19455 0.10158 0.18801 1.17437 0.81385 0.75253 0.42020 0.90678 0.90348 0.77751 -0.07586 -0.21385 0.17685 1.17434 0.81381 0.75106 0.46966 0.91366 0.90849 0.78759 -0.11590 -0.25777 0.18276 1.17439 0.81411 0.76040 0.31452 0.85758 0.85362 0.84473 -0.09342 -0.08992 0.12002 1.17430 0.81393 0.74024 0.62441 0.90109 0.91373 0.82391 0.11350 0.19279 0.24681 1.17456 0.81374 0.74946 0.50850 0.82333 0.85027 0.80757 0.00418 0.04292 0.02809 1.17434 0.81389 0.74853 0.58770 0.91132 0.93251 0.78551 0.11059 0.22458 0.25359 1.17443 0.81392 0.76618 0.36386 0.79879 0.92065 0.81385 -0.02574 -0.09482 0.17716 1.17437 0.81401 0.74951 0.56540 0.91391 0.92947 0.77562 0.05549 0.19387 0.25426 1.17437 0.81403 0.75125 0.55617 0.93561 0.90655 0.77662 0.10320 0.10175 0.23998 1.17422 0.81429 0.72520 0.70192 0.92863 0.89020 0.90420 0.22695 0.17253 0.16596 1.17422 0.81425 0.72655 0.70296 0.87806 0.93241 0.90876 0.16340 0.21499 0.18941 1.17466 0.81382 0.80632 0.26554 0.76497 0.82173 0.84176 0.14615 0.07058 0.06784 1.17434 0.81430 0.76124 0.43148 0.81444 0.91644 0.87720 0.04858 0.16758 0.17331 1.17437 0.81430 0.77663 0.42514 0.89383 0.80770 0.88155 0.13086 0.16344 0.14896 1.17438 0.81425 0.76093 0.50983 0.92661 0.84452 0.82887 0.18048 0.17508 0.12418 1.17444 0.81420 0.75011 0.60697 0.89366 0.77417 0.90603 0.15598 0.06360 0.09794 1.17421 0.81436 0.72612 0.68302 0.93236 0.89698 0.89194 0.22239 0.17082 0.15924 0.50856 0.25658 0.51281 0.25647 0.50870 0.25065 0.51155 0.25125 0.51384 0.23959 0.51133 0.22762 0.51599 0.24753 0.51291 0.24151 0.50717 0.26188 0.50892 0.24001 0.50916 0.27349 0.50848 0.28306 0.50795 0.25997 0.50708 0.23467 0.51194 0.22309 0.51248 0.22515 0.51354 0.23297 0.51249 0.25656 0.51274 0.25170 0.50874 0.26424 0.50850 0.25981 0.50684 0.27718 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.296452 -0.268317 -0.219550 -0.216432 -0.088467 -0.586775 -0.548209 0.364138 0.372297 0.443969 -0.544715 0.197386 -0.542564 0.291715 -0.425930 -0.359521 -0.704105 -0.705019 0.226607 -0.178904 -0.216774 -0.339121 -0.237101 -0.671460 0.234859 0.230716 0.240647 0.237204 0.246562 0.261050 0.236486 0.245586 0.230956 0.251066 0.217355 0.208463 0.232078 0.258250 0.264968 0.262369 0.253492 0.230949 0.235555 0.227014 0.231693 0.215984 0.00000 7.60624872e-01 -7.70261857e-01 5.72849708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9333 -1.9578 1.4560 3.1130 -148.9629 -128.7687 -150.5690 18.2240 -11.6097 -2.2034 -6.1961 13.9982 -7.8021 18.2240 -11.6097 -2.2034 143.2018 -15.9808 -10.7172 47.3903 -89.7843 82.6263 -34.0800 -3.2774 17.3084 -17.4126 -10267.7961 -2993.5325 -718.8361 371.5131 -601.4247 164.0415 48.6162 -183.1058 -3.2646 -2346.4403 -1885.3399 -672.4631 108.9926 -83.0151 12.8540 0 -1070.9886287 5.39E-9 3.901E-5 -4.6066232,10.4073201,-5.8006969,13.5490698,-8.6315411,-1.6381854 C01 [X(C19H22N2O3)] 0.7606249 -0.7702619 0.5728497 @ 0.000102512 0.000073483 -0.000018089 -0.000039463 0.000021605 -0.000036839 0.000002590 -0.000017554 -0.000142701 -0.000001510 -0.000010794 0.000002742 0.000091580 -0.000032985 -0.000035158 0.000003039 -0.000025384 0.000022910 0.000008021 -0.000015552 -0.000006440 0.000000306 0.000058113 -0.000018865 -0.000016186 -0.000014144 0.000017346 -0.000025378 0.000011353 -0.000027831 -0.000039748 -0.000026407 0.000000902 -0.000138873 0.000008980 -0.000029145 0.000046341 -0.000006561 -0.000026273 -0.000141253 -0.000077752 0.000036816 0.000016496 -0.000016946 -0.000009425 0.000008368 0.000009419 -0.000002549 0.000008035 -0.000025052 -0.000007978 -0.000002542 -0.000018102 0.000044370 0.000132325 0.000012242 0.000172538 0.000031080 0.000078473 -0.000007885 -0.000114626 0.000041617 0.000103492 0.000021452 -0.000075715 -0.000022561 0.000015902 -0.000010938 0.000014656 -0.000005950 0.000002699 0.000034638 0.000015032 0.000004775 -0.000000777 -0.000003812 0.000009142 -0.000010379 -0.000003033 -0.000002281 -0.000009260 0.000027827 -0.000013263 -0.000005420 -0.000002130 -0.000001736 0.000008848 -0.000004982 -0.000025450 0.000001082 -0.000004175 0.000013392 -0.000002962 -0.000013730 0.000006650 -0.000007776 -0.000002370 -0.000009559 -0.000010210 0.000017195 0.000006604 -0.000010311 -0.000001884 0.000007870 0.000005005 -0.000002305 0.000008072 -0.000010324 0.000005927 0.000021574 0.000006798 -0.000003003 0.000000637 -0.000005279 0.000003576 0.000009056 0.000003099 -0.000003277 0.000020338 0.000012569 0.000010931 0.000001711 -0.000009463 0.000002199 0.000005859 -0.000010134 -0.000002102 -0.000007975 -0.000010032 0.000006815 0.000007314 0.000008566 -0.000011644 -0.000000816 0.000005864 0.000006426 -0.000006010 -0.000008176 304.21489999999983 AuxInfo=1/0/N:24,17,18,23,6,15,7,16,22,20,11,13,21,8,9,10,14,19,12,5,4,3,2,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:46OOO1NN2CCC3C3C3C3CC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s4s7;s9s10;s1;s9;s1s13;s8;s14s15;s12;s12;s2s3s12;s4;s4s5;s5s20;s2;s23;s6;s6;s7;s7;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000146083 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:24,17,18,23,6,15,7,16,22,20,11,13,21,8,9,10,14,19,12,5,4,3,2,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:46OOO1NN2CCC3C3C3C3CC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s4s7;s9s10;s1;s9;s1s13;s8;s14s15;s12;s12;s2s3s12;s4;s4s5;s5s20;s2;s23;s6;s6;s7;s7;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10575.inp" -scrdir="/scratch/" chk=000146083-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 000146083 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000045 0.036223 0.009499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.770296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1997.6760546988 284 664 284 87 87 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,17,18,23,6,15,7,16,22,20,11,13,21,8,9,10,14,19,12,5,4,3,2,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:46OOO1NN2CCC3C3C3C3CC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s4s7;s9s10;s1;s9;s1s13;s8;s14s15;s12;s12;s2s3s12;s4;s4s5;s5s20;s2;s23;s6;s6;s7;s7;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917526 0.000000 3.499836 2.323870 0.000000 7.390983 7.199349 7.443920 0.000000 9.117198 8.497593 9.073205 2.277325 0.000000 5.774678 6.989849 6.692108 3.785484 5.985901 0.000000 6.541022 7.136107 6.828118 2.524813 4.754406 1.546997 0.000000 4.256814 5.629130 5.405687 4.324307 6.503963 1.522642 2.553756 0.000000 3.745634 4.556749 4.746839 3.797438 5.793017 2.533785 2.908779 1.429982 0.000000 6.176589 6.352477 6.459645 1.428391 3.654808 2.526962 1.522965 2.900838 2.474592 0.000000 4.953957 5.109518 5.494235 2.444635 4.335296 2.875737 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5.933740 8.636576 9.780505 8.031643 2.767518 3.914024 4.041835 8.222165 8.819233 2.427212 2.562702 1.783197 0.000000 5.050601 4.737302 5.506849 2.693835 4.075088 3.958298 3.517221 3.476365 2.206914 2.145585 1.096419 5.842276 2.727711 4.133050 4.649237 4.925063 6.761902 6.858148 5.194373 4.025169 2.801082 4.652538 4.626757 4.794217 4.189321 5.006299 3.967864 4.292870 0.000000 2.649073 2.636508 3.740089 5.075531 6.577189 4.723020 4.953216 3.462401 2.192586 4.101423 2.752450 3.424758 1.095291 2.163952 3.914408 3.434173 4.545806 4.353063 3.028864 6.343347 5.314555 7.111789 3.234593 3.709353 5.084462 5.583002 5.195210 5.961935 2.516179 0.000000 4.627855 6.723750 6.111666 6.360242 8.574996 2.785356 4.181330 2.169779 3.443522 4.960647 4.671567 5.485101 3.916205 3.432923 1.096734 2.173940 5.156387 6.788534 5.979763 7.177116 7.384005 8.458842 7.569790 8.537616 3.220480 2.512979 4.340797 4.892308 5.607329 5.010881 0.000000 2.684257 5.280569 4.843973 7.634088 9.713849 4.758323 5.950657 3.455170 3.935069 6.224269 5.403646 3.429698 3.437698 2.172638 2.191379 1.094218 3.047333 4.528191 4.418746 8.669491 8.419792 9.844555 6.473820 7.462101 5.166705 4.841295 6.041078 6.873640 5.999209 4.327125 2.519236 0.000000 3.465155 4.049496 2.788055 9.505504 11.353114 7.734351 8.351434 6.334036 6.129733 8.293686 7.303008 2.179414 5.097162 4.111181 5.565677 4.405554 1.103563 2.833776 2.773792 10.436305 10.175953 11.491782 5.104735 6.379698 8.456938 7.898695 8.031137 9.430420 7.508439 5.319148 6.104716 4.095411 0.000000 2.806410 4.074325 2.733469 8.128345 10.124396 6.025225 6.729970 4.669477 4.681174 6.834094 5.952868 2.193975 3.882915 2.850696 3.851054 2.831758 1.102084 3.518558 2.764454 9.037681 8.924119 10.179038 5.110858 6.421343 6.769230 6.135758 6.438856 7.784990 6.353093 4.411064 4.367756 2.653775 1.777712 0.000000 2.732365 4.589781 3.914445 9.419962 11.355998 7.158845 8.065732 5.730580 5.732551 8.100938 7.086059 2.167474 4.716253 3.415529 4.709783 3.408058 1.103506 2.774929 3.483275 10.454866 10.090675 11.553748 5.908898 7.011035 7.714309 7.293374 7.937235 9.101065 7.394366 5.140466 5.143329 2.781844 1.796768 1.802087 0.000000 3.378402 3.248044 3.610374 10.068954 11.586045 8.891019 9.451666 7.383160 6.765153 8.998344 7.764014 2.187033 5.413313 4.639667 6.821345 5.489829 2.823823 1.104478 2.821108 11.185040 10.397850 12.027332 4.466993 5.235930 9.417940 9.328586 9.343741 10.545503 7.625373 5.172672 7.584669 5.324468 2.652142 3.840753 3.136037 0.000000 2.597312 3.896031 4.494725 9.913759 11.523474 8.309306 9.113156 6.791987 6.336949 8.743933 7.491986 2.164451 4.998865 3.979143 6.063202 4.657295 2.788743 1.103348 3.495760 11.121814 10.250204 12.011449 5.353373 5.992254 8.676369 8.730936 9.172176 10.163301 7.455722 4.946794 6.751886 4.331493 3.183399 3.791315 2.549603 1.794671 0.000000 2.603519 2.548219 3.952445 9.105972 10.473072 8.199018 8.747891 6.702141 5.894171 8.105128 6.779933 2.177945 4.476434 3.932313 6.331919 5.048760 3.507751 1.100837 2.772768 10.334758 9.261767 11.074307 3.916294 4.309651 8.567717 8.803797 8.828139 9.805942 6.505609 4.044760 7.221704 5.108110 3.835363 4.350788 3.778596 1.796733 1.794672 0.000000 8.802837 8.623080 8.333945 2.192241 3.368482 4.335858 2.808778 5.262856 5.175843 2.849297 4.133100 9.393366 6.431996 7.527152 6.563477 7.593501 9.743796 10.736609 8.627522 1.085922 3.290234 2.265240 8.208581 8.688901 4.723922 4.768466 2.748249 2.432807 4.631447 6.736366 6.939365 8.603146 10.370587 8.914798 10.418093 11.368961 11.325392 10.661996 0.000000 7.312622 6.920228 7.833688 2.190800 2.164255 5.084418 4.284609 5.221173 4.286998 2.864348 2.913074 8.196495 5.031555 6.399888 6.540031 7.056715 9.153764 9.107451 7.538539 3.292076 1.086572 3.246202 6.591355 6.375539 4.953785 6.130286 4.957581 4.506808 2.404112 4.793282 7.339082 8.132213 9.911586 8.731953 9.744084 9.895107 9.671918 8.629402 4.284687 0.000000 10.588977 9.952914 10.107958 3.303599 2.179585 6.699507 5.246292 7.506726 7.069291 4.661850 5.703532 11.207866 8.164947 9.456676 8.896470 9.790632 11.825371 12.379759 10.294205 2.236521 3.220152 1.087342 9.275351 9.344919 6.814812 7.316277 5.418505 4.814734 5.713793 8.157851 9.402770 10.860074 12.429760 11.128604 12.551504 13.008732 13.048252 12.090961 2.789224 4.238123 0.000000 4.455005 2.120318 2.710959 5.924412 7.050780 6.573292 6.261388 5.514045 4.325411 5.349665 4.351634 4.142632 3.625647 4.361996 6.013051 5.534398 5.127857 4.938293 2.711424 6.830306 6.121801 7.430008 1.105484 2.203275 7.232818 7.304318 6.047925 7.263532 3.886564 2.939604 7.034406 6.288038 5.347140 5.026515 6.105122 5.195340 5.937559 4.666235 7.147277 5.870572 8.290856 0.000000 4.932779 2.121603 2.654306 7.708915 8.746578 8.154639 7.954931 6.972129 5.872142 7.118298 6.084796 4.137482 4.930064 5.289260 7.219348 6.478826 5.088039 4.515558 2.689773 8.579306 7.863781 9.142759 1.104918 2.201354 8.838071 8.807952 7.672567 8.983168 5.615597 4.232508 8.205091 7.012435 4.978890 5.271533 6.081142 4.407457 5.613251 4.267891 8.861113 7.565162 9.959309 1.788387 0.000000 4.835247 2.681668 4.676144 6.497993 7.114132 7.553249 7.353076 6.482688 5.094253 6.121255 4.935502 4.943925 4.224507 5.057656 7.035789 6.441130 6.353442 5.154915 4.007488 7.631609 6.180180 7.931220 2.181152 1.103638 7.883847 8.482160 7.497521 8.259800 4.064552 3.140455 8.131520 7.187023 6.726735 6.545900 7.092801 5.596452 6.030984 4.375460 8.249113 5.536356 8.835184 2.556475 3.117107 0.000000 5.279549 2.682437 4.639718 8.156556 8.796986 8.961856 8.837813 7.759658 6.458635 7.713513 6.514329 4.939175 5.385638 5.876022 8.089878 7.268009 6.319697 4.752794 3.990906 9.227819 7.908856 9.552778 2.178390 1.103284 9.377629 9.804888 8.857265 9.804257 5.740062 4.375016 9.161745 7.828086 6.435566 6.733471 7.071271 4.874339 5.713788 3.950934 9.768757 7.309411 10.414777 3.116584 2.548897 1.788503 0.000000 6.101498 3.399084 4.874138 7.165666 7.576649 8.604161 8.177913 7.613892 6.257250 6.966303 5.963563 5.837902 5.504139 6.318217 8.206914 7.652486 7.093417 6.050838 4.579698 8.074871 6.864100 8.272492 2.163987 1.105207 9.076856 9.473397 8.124443 9.068034 5.114363 4.506759 9.280373 8.382497 7.223503 7.253697 7.978002 6.199798 7.061821 5.386747 8.636548 6.415959 9.042144 2.551546 2.551512 1.790280 1.790659 0.000000 C19H22N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:24,17,18,23,6,15,7,16,22,20,11,13,21,8,9,10,14,19,12,5,4,3,2,1/E:(2,3)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:46OOO1NN2CCC3C3C3C3CC3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s8;s4s7;s9s10;s1;s9;s1s13;s8;s14s15;s12;s12;s2s3s12;s4;s4s5;s5s20;s2;s23;s6;s6;s7;s7;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s20;s21;s22;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3765445 0.1260345 0.1021131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 14951 LenP2D= 46155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.60D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 273 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1070.53747965058 -1070.49638196074 0.041097689832 -1070.82670820073 -0.330326239989 -1070.55280452415 0.273903676582 -1070.94477334817 -0.391968824018 -1070.98457816288 -0.039804814712 -1070.98801512098 -0.003436958095 -1070.98849750905 -0.000482388075 -1070.98852277388 -0.000025264833 -1070.98852756503 -0.000004791143 -1070.98865577999 -0.000128214965 -1070.98865600354 -0.000000223548 -1070.98865618480 -0.000000181264 -1070.98865642160 -0.000000236795 -1070.98865645992 -0.000000038321 -1070.98865646147 -0.000000001546 -1070.98865646167 -0.000000000201 -1070.98865646173 -0.000000000067 -1070.98865646168 0.000000000058 -1070.98865646 19 1.065805068788e+03 -6.490609475031e+03 2.356139695082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 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= 40470 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518690. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 7.60D+02 1.94D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.82D+02 3.60D+00. 138 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 8.86D-01 6.98D-02. 138 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 4.58D-04 2.13D-03. 87 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 5.54D-08 2.05D-05. 10 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.44D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.29D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 651 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.598 -39.535 232.320 -20.601 -16.965 155.626 584.096 -81.903 414.326 -59.677 -53.405 307.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5271.800S 2017-07-21T07:18:33.000+02:00 -18.81141 -18.77722 -18.76739 -14.07237 -13.99045 -10.03070 -9.98410 -9.96586 -9.96275 -9.96075 -9.95304 -9.93638 -9.92561 -9.92374 -9.92068 -9.91936 -9.91768 -9.91663 -9.91274 -9.91062 -9.90902 -9.90143 -9.89223 -9.89050 -1.01467 -0.94869 -0.94409 -0.93552 -0.83018 -0.79569 -0.75236 -0.73200 -0.71210 -0.70550 -0.68819 -0.67321 -0.65745 -0.63128 -0.60408 -0.59696 -0.58175 -0.55803 -0.54766 -0.53719 -0.53407 -0.51323 -0.50275 -0.48552 -0.47051 -0.44554 -0.43873 -0.42894 -0.42207 -0.41925 -0.41315 -0.40974 -0.40335 -0.39489 -0.39267 -0.38593 -0.38050 -0.37305 -0.37093 -0.36692 -0.36393 -0.36005 -0.35629 -0.35104 -0.34626 -0.34155 -0.33321 -0.32972 -0.32314 -0.31907 -0.31454 -0.30726 -0.30455 -0.29466 -0.27789 -0.26316 -0.25390 -0.24221 -0.21983 -0.21817 -0.21585 -0.21282 -0.19114 -0.08065 -0.06489 -0.04045 -0.02232 0.01256 0.01384 0.04263 0.06228 0.07155 0.07580 0.08407 0.08686 0.09462 0.10087 0.10218 0.10700 0.11227 0.11926 0.12211 0.12627 0.12943 0.13538 0.14303 0.14870 0.14993 0.15288 0.15374 0.15624 0.15997 0.16480 0.16523 0.17095 0.17623 0.17827 0.18122 0.18381 0.18519 0.19037 0.19609 0.20367 0.20664 0.21524 0.22037 0.22916 0.23362 0.23909 0.24455 0.24913 0.25295 0.25996 0.26116 0.26833 0.27012 0.27402 0.27784 0.28689 0.29360 0.30117 0.31062 0.31117 0.31411 0.31916 0.32275 0.32443 0.33147 0.33522 0.34108 0.34621 0.35213 0.35898 0.36008 0.36327 0.37013 0.37217 0.37372 0.37851 0.38456 0.38907 0.39370 0.40061 0.40615 0.41073 0.42474 0.42634 0.43047 0.43691 0.44156 0.45081 0.46774 0.46899 0.47870 0.48727 0.49086 0.50071 0.51073 0.51387 0.51911 0.53326 0.53847 0.54338 0.55295 0.56739 0.59083 0.60645 0.61205 0.61792 0.62672 0.63507 0.64516 0.65358 0.67879 0.69802 0.71424 0.72458 0.73591 0.73760 0.75544 0.76727 0.77614 0.78203 0.82022 0.82671 0.84062 0.85680 0.86271 0.86420 0.89239 0.89286 0.90099 0.91098 0.91386 0.92878 0.94444 0.96626 0.97101 0.98071 0.99270 1.00268 1.03263 1.03970 1.05401 1.05807 1.06877 1.07166 1.07989 1.08321 1.10210 1.11139 1.12046 1.12309 1.12918 1.13433 1.14576 1.16192 1.17921 1.18538 1.21331 1.22014 1.24877 1.26352 1.26780 1.31132 1.32645 1.35687 1.37124 1.37898 1.38940 1.44199 1.47461 1.49177 1.69859 1.76599 1.81247 22.29466 22.40881 22.41868 22.47373 22.47919 22.49019 22.54541 22.57422 22.59102 22.60104 22.61335 22.63586 22.64109 22.65167 22.67150 22.69884 22.72500 22.74892 22.80032 31.46596 31.52058 41.51947 41.55497 41.58485 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.296424 -0.268295 -0.219530 -0.216524 -0.088478 -0.586783 -0.548195 0.364177 0.372313 0.443946 -0.544749 0.197370 -0.542540 0.291606 -0.425904 -0.359558 -0.704012 -0.704987 0.226541 -0.178830 -0.216671 -0.339128 -0.237170 -0.671454 0.234861 0.230724 0.240653 0.237205 0.246571 0.261058 0.236475 0.245589 0.230941 0.251056 0.217335 0.208465 0.232079 0.258250 0.264965 0.262330 0.253490 0.230974 0.235562 0.227014 0.231694 0.215986 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 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.296424 -0.268295 -0.219530 -0.216524 -0.088478 -0.121198 -0.070337 0.364177 0.372313 0.443946 -0.298177 0.197370 -0.281483 0.291606 -0.189430 -0.113969 -0.004680 -0.006193 0.226541 0.086135 0.045659 -0.085637 0.229366 0.003241 0.00000 7.60184104e-01 -7.96446248e-01 5.36456970e-01 3.42598301e+02 -3.95349494e+01 2.32319608e+02 -2.06011377e+01 -1.69645766e+01 1.55626479e+02 -4.3746 -0.0005 -0.0004 0.0006 4.3398 6.3071 16.3022 23.7451 32.4819 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7601 23.6655 32.4077 46.5959 59.4276 72.1329 73.0767 84.2936 108.0767 126.0844 143.7023 166.3998 189.6921 193.3155 212.4745 229.2326 245.7218 250.6696 270.2455 281.9692 302.2734 314.0893 331.5673 339.0342 364.2121 393.8561 405.8663 442.4088 465.3591 471.2217 483.0777 509.6308 543.4504 572.1888 609.8927 620.3415 629.7002 650.2023 696.3430 713.6331 720.1841 725.2205 747.4817 764.0228 774.1873 790.9127 798.0794 807.1067 832.0428 843.2755 845.2471 874.7127 876.9027 906.2491 924.2187 929.9362 932.0503 940.3805 949.9919 962.1139 1001.8079 1003.0566 1021.9879 1028.7397 1039.1752 1074.8723 1100.4131 1105.3065 1112.3893 1119.3439 1133.7977 1140.4675 1151.8741 1171.8637 1202.7562 1210.8812 1224.4444 1228.9272 1231.0976 1237.6253 1244.9365 1248.5783 1272.8377 1284.3494 1317.7309 1324.2902 1345.3036 1354.5084 1379.1091 1379.8046 1387.8970 1395.8798 1403.1100 1413.4267 1439.5739 1451.6177 1451.9480 1459.2583 1461.1547 1462.9262 1467.6420 1473.4405 1478.6300 1481.3223 1486.4876 1489.3984 1571.7707 1608.0449 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