Gaussian 09 GINC-KIMIK2125 CBGUSER 000070567 EM64L-G09RevD.01 9-Jun-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 238.1799999999999 0 1 AuxInfo=1/0/N:14,12,19,17,18,15,16,6,7,8,9,11,13,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,19.1/rA:42O1NNNCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s1s4s5;s2;s3;s11;s12;s13;s13;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s4;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11105.inp" -scrdir="/scratch/" chk=000070567.chk nprocshared=8 mem=31GB #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 000070567 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 14 14 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 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 10 8 9 11 5 12 28 10 33 34 6 7 10 8 20 21 9 22 23 24 25 26 27 13 29 30 14 31 32 15 16 35 36 37 17 38 18 39 19 40 19 41 42 1.2286 1.4688 1.4688 1.4629 1.4627 1.4542 1.0197 1.3748 1.0147 1.0144 1.5338 1.5338 1.5079 1.5333 1.0995 1.0964 1.5333 1.0959 1.0999 1.0961 1.0933 1.097 1.0977 1.5057 1.0992 1.0985 1.5193 1.094 1.0945 1.3879 1.3879 1.0953 1.0954 1.0951 1.3948 1.0864 1.3948 1.0863 1.3948 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 5 12 10 10 33 3 3 3 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 2 2 2 6 6 24 2 2 2 7 7 26 1 1 4 2 2 2 13 13 29 3 3 3 14 14 31 11 11 15 12 12 12 35 35 36 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 11 11 12 28 28 33 34 34 6 7 10 7 10 10 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 5 5 13 29 30 29 30 30 14 31 32 31 32 32 15 16 16 35 36 37 36 37 37 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 111.1527 110.4469 110.4587 110.7031 110.1402 109.7127 120.6778 122.924 116.3096 109.8576 109.861 105.4013 110.432 110.5861 110.5882 112.0254 109.9573 113.0505 108.4195 106.3152 106.8123 112.0313 112.9344 109.2977 108.7913 107.8504 105.6228 111.1905 111.3054 111.4938 111.127 103.7968 107.6387 111.1942 109.6176 111.0239 107.8554 109.9374 107.0734 124.1129 122.091 113.7899 111.87 111.3873 109.8725 109.5661 108.335 105.5751 111.1832 112.1544 113.2427 105.5354 106.2505 108.0081 119.5004 119.5029 120.9967 111.1017 111.2499 110.3537 108.2244 107.9135 107.8685 119.5048 121.4017 119.0859 119.4985 121.1186 119.3828 119.996 120.0077 119.9959 120.0023 120.0054 119.9924 120.0017 119.9987 119.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 12 12 12 28 28 28 5 5 5 28 28 28 33 33 34 34 3 3 3 7 7 7 10 10 10 3 3 3 6 6 6 10 10 10 3 3 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 29 29 30 30 3 3 3 31 31 31 32 32 32 11 11 16 16 11 11 15 15 13 13 38 38 13 13 39 39 15 15 40 40 16 16 41 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 12 12 12 12 12 12 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 24 25 6 24 25 7 26 27 7 26 27 13 29 30 13 29 30 6 7 10 6 7 10 14 31 32 14 31 32 1 5 1 5 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 4 1 4 1 4 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 15 16 15 16 15 16 35 36 37 35 36 37 35 36 37 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 18 42 18 42 17 42 17 42 59.5974 -64.8831 174.91 -177.4296 58.0898 -62.1171 -59.588 -178.7535 63.1533 177.4459 58.2804 -59.8129 60.007 -63.0008 -179.6275 -176.6167 60.3755 -56.2512 59.5971 -178.7281 -59.5634 -61.915 59.7598 178.9245 178.5922 -63.5077 59.05 -59.6442 58.2559 -179.1864 1.04 -179.852 -175.4088 3.6993 171.4031 50.771 -68.4995 50.0701 -70.562 170.1675 -72.6665 166.7014 47.4309 -171.3933 65.3395 -51.9174 -50.0623 -173.3295 69.4136 72.6731 -50.5941 -167.8511 117.8003 -61.3281 -0.8744 179.9973 -123.52 57.3517 -55.1589 69.4223 -175.1489 66.3613 -169.0575 -53.6287 -179.1112 -54.53 60.8988 55.1407 175.3546 -68.2242 -179.287 -59.0731 57.3481 -65.181 55.0329 171.4541 -90.0289 89.9945 34.0056 -145.9709 148.7127 -31.2639 -60.5418 60.1048 179.8013 177.6216 -61.7318 57.9647 63.0861 -176.2673 -56.5708 -179.9807 -0.9936 -0.0045 178.9826 179.9807 -0.1494 0.0045 179.8744 0.0071 179.7709 -179.0035 0.7602 -0.0071 179.9728 -179.8793 0.1006 -0.0098 179.9458 -179.7736 0.182 0.0098 -179.9458 -179.9701 0.0743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 252 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= 11440 LenP2D= 36688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.80D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00335 0.00511 0.00560 0.00648 0.00824 0.00952 0.01054 0.01161 0.01602 0.01803 0.01926 0.02153 0.02157 0.02158 0.02161 0.02176 0.02197 0.02209 0.02221 0.02241 0.02477 0.03156 0.03745 0.04024 0.04291 0.04516 0.04629 0.04948 0.04973 0.05025 0.05504 0.05618 0.05651 0.05663 0.05885 0.05938 0.06578 0.06649 0.07341 0.08220 0.08495 0.08635 0.08866 0.09023 0.09173 0.09433 0.09887 0.10046 0.12295 0.12445 0.12711 0.13502 0.13924 0.14238 0.15578 0.15851 0.15943 0.15996 0.16000 0.16001 0.16005 0.16011 0.16037 0.16167 0.16628 0.18494 0.20476 0.21989 0.21997 0.22014 0.22671 0.23344 0.24436 0.26179 0.26752 0.27788 0.27952 0.28190 0.28984 0.30517 0.31567 0.32239 0.33596 0.33708 0.33742 0.33810 0.33842 0.33864 0.34029 0.34096 0.34159 0.34174 0.34207 0.34240 0.34272 0.34330 0.34404 0.34481 0.35010 0.35211 0.35239 0.35265 0.35270 0.35280 0.35666 0.37194 0.37716 0.42291 0.42429 0.42880 0.44419 0.45072 0.45326 0.46255 0.46628 0.47020 0.47456 0.50351 0.88038 RFO step: Lambda=-8.82058942D-08. 1 2 3 0.00190036 0.00000155 0.00000000 0.00000141 0.00000113 0.00000113 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.39827 2.81189 2.80300 2.80060 2.83142 2.81032 1.94777 2.60393 1.92476 1.93979 2.94848 2.95220 2.95462 2.91558 2.09630 2.08918 2.90622 2.08950 2.09716 2.10357 2.08894 2.09136 2.11263 2.88566 2.11611 2.09666 2.90726 2.10390 2.09163 2.67671 2.67975 2.08748 2.09202 2.08788 2.67282 2.07411 2.66821 2.07086 2.67159 2.07143 2.67502 2.07196 2.07123 1.93366 1.95551 1.96339 2.04538 1.92703 1.93610 2.09446 2.03277 2.15388 1.98404 1.86401 1.88132 1.89779 1.94623 1.88649 1.99692 1.86869 1.92532 1.89390 1.89087 1.88499 1.96924 1.91392 1.87932 1.92987 1.88074 1.88807 1.94126 1.93933 1.88508 1.90450 1.90266 1.88992 1.91828 1.89315 1.95266 1.90373 1.91734 1.87756 2.15131 2.15764 1.97342 1.97307 1.95655 1.86879 1.90447 1.89857 1.85771 1.92678 1.96657 1.88118 1.90867 1.91622 1.86288 2.10580 2.10276 2.07385 1.93399 1.94039 1.93183 1.88289 1.89414 1.87866 2.10718 2.08513 2.09087 2.10498 2.06310 2.11501 2.09590 2.09223 2.09504 2.09868 2.09232 2.09218 2.08574 2.09814 2.09929 1.03016 -1.09531 3.11737 -3.04468 1.11304 -0.95747 -1.08977 3.11347 1.04520 2.98945 0.90950 -1.15877 1.23811 -0.92338 -2.95451 -2.85292 1.26877 -0.76236 0.84308 2.93603 -1.32355 -1.39607 0.69688 2.72049 3.05895 -1.08463 0.96613 -0.98944 1.15017 -3.08226 0.01080 -3.08898 -3.06403 0.11937 2.88586 0.78669 -1.26028 0.81215 -1.28702 2.94920 -1.26623 2.91778 0.87082 -3.01506 1.10864 -0.94191 -0.86745 -3.02693 1.20570 1.24797 -0.91151 -2.96207 2.68517 -0.49841 0.49588 -2.68770 -1.58921 1.51040 -0.90866 1.23694 -2.98539 1.17642 -2.96116 -0.90031 -3.06434 -0.91874 1.14212 1.02557 3.09902 -1.13020 -3.10698 -1.03353 1.02044 -1.04676 1.02669 3.08066 -2.50954 0.67495 -0.31970 2.86479 1.70027 -1.39843 -1.02369 1.07013 -3.12600 3.08633 -1.10304 0.98402 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0.00009 -0.00014 0.00006 0.00004 -0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00013 -0.00011 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00002 -0.00003 0.00001 0.00014 0.00023 0.00013 0.00059 0.00068 0.00058 -0.00032 -0.00027 -0.00042 -0.00056 -0.00051 -0.00066 0.00026 0.00048 0.00026 0.00057 0.00079 0.00057 -0.00001 0.00012 -0.00014 0.00041 0.00053 0.00028 0.00110 0.00101 0.00109 0.00072 0.00063 0.00072 0.00066 0.00027 0.00010 -0.00029 -0.00036 -0.00041 -0.00058 -0.00036 -0.00041 -0.00057 -0.00024 -0.00029 -0.00045 0.00007 0.00006 0.00001 0.00024 0.00023 0.00019 0.00023 0.00022 0.00017 -0.00009 0.00030 -0.00031 0.00008 -0.00034 0.00005 0.00025 0.00019 0.00032 0.00047 0.00041 0.00054 0.00032 0.00026 0.00039 0.00002 0.00006 0.00000 -0.00003 0.00001 -0.00005 0.00005 0.00009 0.00004 0.00096 0.00074 0.00074 0.00053 0.00092 0.00070 0.00053 0.00058 0.00055 0.00059 0.00064 0.00061 0.00056 0.00061 0.00059 0.00002 -0.00012 0.00023 0.00009 -0.00002 0.00018 -0.00024 -0.00004 -0.00019 -0.00006 -0.00006 0.00008 0.00021 0.00025 0.00000 0.00004 0.00016 0.00005 0.00003 -0.00008 -0.00017 -0.00006 -0.00021 -0.00010 -0.00012 -0.00013 -0.00006 0.00002 0.00017 0.00017 0.00006 0.00002 0.00001 0.00005 -0.00012 0.00004 0.00006 0.00017 0.00004 0.00000 0.00005 0.00000 -0.00001 -0.00001 0.00004 0.00005 -0.00004 0.00003 0.00000 0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00003 0.00004 0.00001 0.00006 0.00002 0.00001 0.00007 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00030 -0.00018 -0.00013 -0.00018 0.00014 -0.00029 0.00024 0.00010 -0.00017 -0.00001 0.00016 0.00000 -0.00012 0.00021 0.00019 0.00005 -0.00019 -0.00025 0.00000 0.00003 -0.00005 0.00004 0.00003 -0.00008 0.00003 -0.00010 0.00004 0.00001 0.00001 -0.00005 0.00010 -0.00013 0.00009 0.00015 -0.00012 -0.00002 0.00003 0.00016 -0.00016 0.00002 -0.00032 0.00003 0.00007 0.00008 0.00011 0.00005 0.00002 -0.00005 0.00002 -0.00011 -0.00003 0.00016 0.00020 -0.00027 0.00008 0.00013 0.00006 -0.00004 0.00000 -0.00012 -0.00005 -0.00005 0.00004 0.00001 -0.00003 0.00024 -0.00021 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00015 0.00018 0.00003 0.00057 0.00060 0.00046 -0.00044 -0.00028 -0.00046 -0.00069 -0.00053 -0.00071 0.00021 0.00033 0.00020 0.00049 0.00061 0.00049 -0.00016 -0.00001 -0.00023 0.00037 0.00052 0.00030 0.00131 0.00114 0.00132 0.00079 0.00062 0.00080 0.00106 0.00066 -0.00045 -0.00086 -0.00070 -0.00072 -0.00084 -0.00067 -0.00068 -0.00081 -0.00063 -0.00065 -0.00077 0.00034 0.00032 0.00029 0.00046 0.00044 0.00041 0.00049 0.00047 0.00044 0.00024 0.00065 0.00011 0.00052 -0.00002 0.00040 0.00045 0.00043 0.00053 0.00068 0.00067 0.00076 0.00043 0.00042 0.00051 0.00001 -0.00004 -0.00008 -0.00001 -0.00006 -0.00010 -0.00001 -0.00005 -0.00009 0.00133 0.00114 0.00120 0.00101 0.00136 0.00117 0.00055 0.00068 0.00064 0.00068 0.00081 0.00077 0.00057 0.00070 0.00066 -0.00005 -0.00013 0.00013 0.00005 0.00001 0.00003 -0.00017 -0.00016 -0.00008 -0.00002 0.00000 0.00006 0.00017 0.00024 0.00015 0.00022 0.00007 0.00002 0.00001 -0.00004 -0.00012 -0.00007 -0.00019 -0.00014 2.39815 2.81176 2.80294 2.80061 2.83159 2.81049 1.94783 2.60395 1.92477 1.93984 2.94836 2.95224 2.95467 2.91575 2.09633 2.08919 2.90627 2.08951 2.09715 2.10356 2.08898 2.09141 2.11259 2.88568 2.11611 2.09670 2.90723 2.10387 2.09160 2.67667 2.67972 2.08752 2.09203 2.08794 2.67284 2.07412 2.66828 2.07084 2.67163 2.07143 2.67502 2.07197 2.07124 1.93370 1.95550 1.96369 2.04520 1.92691 1.93592 2.09460 2.03248 2.15412 1.98415 1.86385 1.88131 1.89795 1.94623 1.88637 1.99713 1.86888 1.92537 1.89371 1.89061 1.88498 1.96926 1.91387 1.87937 1.92990 1.88066 1.88810 1.94116 1.93936 1.88510 1.90451 1.90261 1.89002 1.91814 1.89324 1.95281 1.90361 1.91732 1.87759 2.15148 2.15748 1.97344 1.97274 1.95659 1.86886 1.90454 1.89869 1.85776 1.92680 1.96652 1.88119 1.90855 1.91619 1.86304 2.10600 2.10248 2.07393 1.93412 1.94045 1.93179 1.88289 1.89403 1.87861 2.10713 2.08516 2.09088 2.10495 2.06334 2.11480 2.09591 2.09224 2.09502 2.09865 2.09233 2.09221 2.08576 2.09811 2.09930 1.03030 -1.09513 3.11741 -3.04411 1.11364 -0.95701 -1.09021 3.11320 1.04474 2.98875 0.90898 -1.15949 1.23832 -0.92305 -2.95431 -2.85243 1.26938 -0.76188 0.84292 2.93602 -1.32378 -1.39569 0.69740 2.72079 3.06025 -1.08349 0.96745 -0.98865 1.15080 -3.08145 0.01186 -3.08832 -3.06449 0.11851 2.88516 0.78597 -1.26112 0.81148 -1.28771 2.94839 -1.26686 2.91714 0.87005 -3.01472 1.10896 -0.94163 -0.86699 -3.02649 1.20611 1.24846 -0.91104 -2.96163 2.68540 -0.49776 0.49599 -2.68718 -1.58922 1.51080 -0.90822 1.23737 -2.98487 1.17710 -2.96050 -0.89955 -3.06391 -0.91832 1.14263 1.02557 3.09898 -1.13028 -3.10699 -1.03359 1.02034 -1.04677 1.02664 3.08057 -2.50821 0.67609 -0.31850 2.86580 1.70163 -1.39726 -1.02314 1.07081 -3.12536 3.08701 -1.10223 0.98479 1.04845 -3.14079 -1.05377 -3.09147 0.05423 0.00810 -3.12938 3.09477 -0.06152 -0.00489 3.12201 -0.00497 -3.13993 3.13249 -0.00246 -0.00144 3.14078 -3.12791 0.01432 -0.00146 -3.13836 3.13348 -0.00342 0.00465 3.14154 -3.13758 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.008683 0.001901 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.985691e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 10 8 9 11 5 12 28 10 33 34 6 7 10 8 20 21 9 22 23 24 25 26 27 13 29 30 14 31 32 15 16 35 36 37 17 38 18 39 19 40 19 41 42 1.2691 1.488 1.4833 1.482 1.4983 1.4872 1.0307 1.3779 1.0185 1.0265 1.5603 1.5622 1.5635 1.5429 1.1093 1.1055 1.5379 1.1057 1.1098 1.1132 1.1054 1.1067 1.118 1.527 1.1198 1.1095 1.5385 1.1133 1.1068 1.4165 1.4181 1.1046 1.107 1.1049 1.4144 1.0976 1.412 1.0959 1.4137 1.0962 1.4156 1.0964 1.096 -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 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 8 8 9 5 5 12 10 10 33 3 3 3 6 6 7 5 5 5 8 8 20 5 5 5 9 9 22 2 2 2 6 6 24 2 2 2 7 7 26 1 1 4 2 2 2 13 13 29 3 3 3 14 14 31 11 11 15 12 12 12 35 35 36 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 11 11 12 28 28 33 34 34 6 7 10 7 10 10 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 5 5 13 29 30 29 30 30 14 31 32 31 32 32 15 16 16 35 36 37 36 37 37 17 38 38 18 39 39 19 40 40 19 41 41 18 42 42 110.7907 112.0423 112.4938 117.1915 110.4109 110.9305 120.0037 116.4693 123.4084 113.6771 106.8 107.7917 108.7353 111.5105 108.0879 114.4152 107.0681 110.3127 108.5124 108.3386 108.0019 112.8289 109.6594 107.6773 110.5736 107.7586 108.1786 111.2263 111.1152 108.0074 109.1195 109.0142 108.2845 109.9091 108.4695 111.8793 109.0755 109.8552 107.5762 123.2612 123.6238 113.0687 113.0484 112.1023 107.0738 109.1178 108.7803 106.4387 110.3965 112.676 107.7835 109.3586 109.7912 106.7351 120.6535 120.4791 118.8228 110.8095 111.1763 110.6857 107.8816 108.5265 107.6391 120.7327 119.469 119.7978 120.6065 118.2071 121.1809 120.0863 119.8757 120.0369 120.2458 119.8809 119.8733 119.5042 120.2146 120.2806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 12 12 12 28 28 28 5 5 5 28 28 28 33 33 34 34 3 3 3 7 7 7 10 10 10 3 3 3 6 6 6 10 10 10 3 3 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 29 29 30 30 3 3 3 31 31 31 32 32 32 11 11 16 16 11 11 15 15 13 13 38 38 13 13 39 39 15 15 40 40 16 16 41 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 5 5 5 5 5 5 12 12 12 12 12 12 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 24 25 6 24 25 7 26 27 7 26 27 13 29 30 13 29 30 6 7 10 6 7 10 14 31 32 14 31 32 1 5 1 5 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 1 4 1 4 1 4 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 15 16 15 16 15 16 35 36 37 35 36 37 35 36 37 17 38 17 38 18 39 18 39 19 40 19 40 19 41 19 41 18 42 18 42 17 42 17 59.0235 -62.7565 178.6123 -174.4475 63.7724 -54.8588 -62.4392 178.389 59.8854 171.2826 52.1107 -66.3929 70.9385 -52.9059 -169.2811 -163.4605 72.6951 -43.6801 48.3051 168.2221 -75.8337 -79.9887 39.9283 155.8724 175.2647 -62.1445 55.3552 -56.6908 65.9 -176.6003 0.6189 -176.9854 -175.5562 6.8395 165.3475 45.0738 -72.2085 46.5327 -73.741 168.9767 -72.5496 167.1767 49.8944 -172.7505 63.5206 -53.9677 -49.7013 -173.4302 69.0815 71.5033 -52.2256 -169.7139 153.8488 -28.5569 28.412 -153.9937 -91.0548 86.5395 -52.0626 70.8713 -171.0504 67.404 -169.6621 -51.5838 -175.5737 -52.6398 65.4385 58.7606 177.5606 -64.7558 -178.0168 -59.2168 58.4668 -59.9749 58.8252 176.5087 -143.7859 38.6719 -18.3176 164.1402 97.418 -80.1242 -58.6531 61.3137 -179.1068 176.8338 -63.1994 56.3802 60.0393 -179.9939 -60.4144 -177.1257 3.1145 0.4566 -179.3032 177.3165 -3.5265 -0.2702 178.8868 -0.2806 -179.9037 179.4784 -0.1446 -0.0926 179.9397 -179.2242 0.8081 -0.0879 -179.8159 179.5345 -0.1934 0.2729 180.0007 -179.7594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1799999999999 AuxInfo=1/0/N:14,12,19,17,18,15,16,6,7,8,9,11,13,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,19.1/rA:42O1NNNCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s1s4s5;s2;s3;s11;s12;s13;s13;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s4;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.971574 0.000000 3.307445 4.230026 0.000000 2.300910 4.662062 2.806425 0.000000 2.398293 2.939201 1.462714 2.415861 0.000000 2.728760 2.477178 2.452831 3.745181 1.533834 0.000000 3.476464 2.477239 2.452862 2.909453 1.533811 2.519484 0.000000 3.055217 1.468763 3.817041 4.366794 2.543156 1.533308 2.907915 0.000000 3.714560 1.468799 3.817078 3.704243 2.543202 2.907942 1.533281 2.423138 0.000000 1.228620 3.709952 2.363235 1.374804 1.507913 2.500588 2.500601 3.127633 3.127810 0.000000 4.871129 1.462935 5.664608 5.734930 4.314762 3.776213 3.776365 2.408049 2.408251 4.828724 0.000000 3.282698 5.127048 1.454194 3.329738 2.399617 2.860850 3.754282 4.325400 4.938993 2.758929 6.504477 0.000000 5.704290 2.459309 6.482559 6.910269 5.225417 4.284317 4.934370 2.891311 3.758015 5.834781 1.505661 7.143009 0.000000 4.707238 6.491745 2.453469 4.377217 3.755818 4.264144 4.905145 5.773334 6.243748 4.131579 7.909537 1.519264 8.523283 0.000000 5.614063 3.283168 6.893755 7.213321 5.632231 4.508796 5.677872 3.098458 4.588454 6.025104 2.500292 7.298376 1.387926 8.716842 0.000000 6.890050 3.282888 7.173522 7.929607 6.057199 5.100391 5.615080 3.918766 4.545309 6.887742 2.500309 7.912446 1.387908 9.186056 2.415924 0.000000 6.755330 4.511466 7.917379 8.470850 6.762083 5.484402 6.894765 4.234031 5.892204 7.224619 3.782097 8.203429 2.403917 9.554308 1.394843 2.789744 0.000000 7.847877 4.511219 8.162112 9.088541 7.119902 5.980219 6.843120 4.866509 5.858635 7.958256 3.782056 8.754220 2.403824 9.984222 2.789602 1.394843 2.415924 0.000000 7.789131 5.013901 8.499036 9.329540 7.430452 6.147844 7.404924 4.996841 6.430609 8.106257 4.281375 8.887190 2.775714 10.155619 2.415864 2.415957 1.394812 1.394831 0.000000 3.800326 2.762966 2.636498 4.561677 2.170903 1.099511 2.849771 2.150661 3.357499 3.442471 4.082994 3.115292 4.394453 4.277431 4.757937 4.929138 5.571346 5.718211 6.005865 0.000000 2.548909 3.389970 2.818629 4.018411 2.207202 1.096427 3.490587 2.120786 3.880735 2.701929 4.525340 2.640769 4.845614 4.040992 4.766950 5.733716 5.608889 6.450654 6.395609 1.763079 0.000000 3.837463 3.411264 2.791671 2.573100 2.205380 3.492569 1.095934 3.900099 2.152810 2.721793 4.555584 4.127915 5.841762 5.117806 6.609278 6.528719 7.875660 7.808151 8.406446 3.870709 4.362165 0.000000 4.407809 2.744984 2.634576 3.846541 2.162764 2.830672 1.099943 3.337357 2.143543 3.439292 4.067519 4.012205 5.063511 4.967922 5.946419 5.485351 7.052691 6.668525 7.368531 2.721830 3.863913 1.749347 0.000000 2.487429 2.128035 4.241247 4.128685 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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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13242 0.85924 0.96791 0.84217 1.16247 1.12544 1.12589 0.38118 0.38336 0.24231 1.15939 0.83081 0.83430 0.74855 0.90634 0.96267 1.15454 0.04862 0.09577 0.28932 1.15935 0.83085 0.83230 0.81007 1.08132 1.04255 0.93441 0.28860 0.22148 0.11296 1.15911 0.83125 0.82445 0.72922 1.05825 1.09121 1.00214 0.32642 0.38367 0.19926 1.17429 0.81387 0.73434 0.48738 0.85181 0.87819 0.87106 -0.03190 -0.04188 0.00576 1.17422 0.81407 0.71932 0.65653 0.86827 0.89318 0.92805 0.10203 0.18677 0.18856 1.17424 0.81405 0.72229 0.64671 0.89454 0.89092 0.89817 0.13500 0.14336 0.19282 1.17424 0.81410 0.72771 0.64635 0.91076 0.87589 0.88013 0.12624 0.11536 0.16139 1.17428 0.81416 0.73091 0.62421 0.84481 0.86746 0.94404 0.06097 0.12431 0.19545 1.17449 0.81388 0.79117 0.22715 0.80323 0.78708 0.91791 0.12027 0.13059 0.10333 1.17424 0.81407 0.72973 0.68428 0.83602 0.89702 0.94354 0.04411 0.14013 0.26692 1.17421 0.81426 0.72977 0.61935 0.90948 0.86599 0.89960 0.09528 0.09680 0.15476 1.17434 0.81387 0.75822 0.35919 0.86110 0.83473 0.91797 -0.00355 0.01874 -0.21616 1.17421 0.81429 0.72526 0.67586 0.89764 0.91805 0.91152 0.17321 0.21224 0.20873 1.17435 0.81397 0.75354 0.52442 0.87159 0.84238 0.92584 0.16250 0.15806 0.17466 1.17435 0.81400 0.75405 0.52848 0.86489 0.84595 0.92546 0.12075 0.19498 0.19635 1.17437 0.81409 0.75469 0.50959 0.85942 0.84232 0.92496 0.07661 0.17833 0.12237 1.17438 0.81410 0.75543 0.50840 0.86819 0.83560 0.92204 0.14631 0.12040 0.09595 1.17438 0.81413 0.75518 0.51713 0.87263 0.84656 0.90697 0.17684 0.19246 -0.01055 0.51603 0.27715 0.51499 0.25394 0.51854 0.28161 0.51496 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AuxInfo=1/0/N:14,12,19,17,18,15,16,6,7,8,9,11,13,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,19.1/rA:42O1NNNCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s1s4s5;s2;s3;s11;s12;s13;s13;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s4;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.797151 0.000000 3.644107 4.287885 0.000000 2.329722 4.989300 2.650550 0.000000 2.500552 2.992192 1.498325 2.455946 0.000000 2.929475 2.501378 2.560675 3.765738 1.560271 0.000000 3.309012 2.473637 2.457367 3.207097 1.562235 2.537886 0.000000 3.081838 1.487989 3.927490 4.591313 2.608626 1.542859 2.931149 0.000000 3.356803 1.483285 3.849502 4.097546 2.582640 2.925606 1.537904 2.445628 0.000000 1.269111 3.789187 2.474105 1.377942 1.563517 2.582253 2.530195 3.247166 3.142285 0.000000 4.712029 1.482013 5.760620 6.205033 4.418077 3.829168 3.808578 2.462859 2.465466 4.985607 0.000000 4.158384 5.272544 1.487157 3.277721 2.548151 3.023606 3.843671 4.548079 5.093918 3.170914 6.717300 0.000000 5.846508 2.510016 6.606580 7.409296 5.380929 4.433232 4.945009 3.093762 3.814813 6.125449 1.527023 7.385684 0.000000 5.531954 6.615460 2.484598 4.173296 3.875484 4.491454 4.921586 6.022069 6.326716 4.452393 8.087007 1.538454 8.740809 0.000000 6.613374 3.745866 7.827380 8.425463 6.539657 5.500251 6.216780 4.062017 4.992814 7.100501 2.558065 8.507482 1.416456 9.918057 0.000000 6.520392 2.956367 6.514883 7.801582 5.526458 4.505144 5.096971 3.521851 4.294245 6.567974 2.557225 7.232335 1.418062 8.458487 2.440076 0.000000 7.839234 4.913179 8.807700 9.633920 7.619258 6.439264 7.363422 5.121630 6.248506 8.291891 3.861018 9.375549 2.460591 10.742752 1.414396 2.823054 0.000000 7.756624 4.336731 7.658886 9.088416 6.764003 5.607089 6.440948 4.699464 5.701710 7.835789 3.857530 8.229547 2.458327 9.405476 2.819945 1.411958 2.444105 0.000000 8.352133 5.155720 8.737661 9.935770 7.721373 6.489832 7.463971 5.392565 6.550024 8.621834 4.373168 9.254724 2.846982 10.513438 2.450307 2.451729 1.413745 1.415558 0.000000 4.013500 2.798678 2.672119 4.532242 2.163571 1.109312 2.852313 2.167448 3.391780 3.506581 4.123198 3.065966 4.466801 4.348222 5.628427 4.185113 6.401668 5.171732 6.210141 0.000000 2.915737 3.439432 2.927341 3.881835 2.203245 1.105548 3.501007 2.162403 3.895749 2.754058 4.618726 2.859547 5.103099 4.370573 5.993543 5.220184 6.855853 6.185154 6.944935 1.791881 0.000000 3.587554 3.437276 2.722840 2.904842 2.196697 3.500792 1.105718 3.940370 2.186983 2.692952 4.634090 4.179022 5.886367 5.044951 7.132580 6.096272 8.330761 7.458082 8.476947 3.859632 4.348435 0.000000 4.311574 2.694148 2.613560 4.085721 2.173724 2.819127 1.109769 3.308044 2.153568 3.479378 4.022541 3.965892 4.923961 4.875329 6.293233 4.773474 7.307023 6.042165 7.204627 2.684675 3.854902 1.794395 0.000000 2.422376 2.155607 4.362755 4.376495 2.942804 2.178213 3.383965 1.113162 2.741810 3.006738 2.771905 4.918491 3.582670 6.439389 4.280908 4.324424 5.442269 5.472243 5.957592 3.081503 2.440146 4.218816 4.032658 0.000000 4.013241 2.110224 4.700186 5.596236 3.540656 2.171103 3.907392 1.105421 3.390372 4.249867 2.649959 5.117187 2.688522 6.568168 3.498538 2.980287 4.351859 3.941586 4.542266 2.432816 2.519533 4.963668 4.082855 1.798109 0.000000 4.363593 2.113055 4.619318 4.897107 3.529161 3.935422 2.168502 3.396412 1.106697 4.113839 2.641128 5.964497 3.971447 7.077060 5.157826 4.403850 6.394100 5.799631 6.668383 4.228770 4.953616 2.508574 2.464854 3.734512 4.208590 0.000000 2.732921 2.164684 4.243854 3.773509 2.873443 3.319845 2.186980 2.731069 1.117955 2.833236 2.810506 5.403977 4.281411 6.691673 5.246578 5.028052 6.594385 6.418390 7.099190 4.054439 4.084939 2.521338 3.087255 2.553533 3.740781 1.794946 0.000000 4.497538 4.347956 1.030714 3.538015 2.093927 2.944002 2.507405 4.233831 3.961421 3.350997 5.818919 2.090255 6.569804 2.683451 7.874543 6.290503 8.784701 7.391942 8.576460 2.687300 3.507009 2.801671 2.217309 4.868381 4.920484 4.554882 4.583524 0.000000 4.412309 2.167756 6.180167 6.190183 4.731254 4.178419 4.288946 2.704248 2.865947 4.955281 1.119799 7.071914 2.169289 8.511058 2.645670 3.453784 4.053994 4.620092 4.864521 4.707117 4.795813 5.017199 4.739823 2.544919 2.940619 3.163987 2.761521 6.405041 0.000000 5.323962 2.095927 6.185713 6.579136 4.911089 4.594875 3.966811 3.391259 2.557817 5.491006 1.109507 7.302192 2.157242 8.584621 3.116410 2.989110 4.354194 4.262000 4.820274 4.820859 5.491271 4.622594 4.103946 3.702092 3.694323 2.247200 2.962249 6.141119 1.785536 0.000000 4.513367 5.138929 2.174342 4.144137 2.884018 2.756193 4.194698 4.272451 5.276324 3.720571 6.530820 1.113336 6.981296 2.177588 8.052318 6.715175 8.791899 7.579593 8.582917 2.566382 2.443090 4.766843 4.177859 4.763270 4.615273 6.176751 5.680531 2.528583 6.934531 7.215761 0.000000 3.632262 5.545063 2.107655 2.824056 2.754908 3.243857 4.211893 4.654510 5.316974 2.804941 6.923386 1.106842 7.670277 2.178319 8.687370 7.696990 9.614045 8.723384 9.634667 3.609539 2.815790 4.477373 4.589717 4.775475 5.268135 6.273616 5.402415 2.978994 7.106066 7.569842 1.781652 0.000000 2.589547 5.729933 3.647368 1.018538 3.410414 4.617016 4.087151 5.303447 4.792471 2.083215 6.828401 4.116468 8.087331 4.911869 9.013366 8.597271 10.261893 9.893831 10.664999 5.462205 4.623001 3.688967 5.027547 4.909119 6.305951 5.554537 4.270596 4.541095 6.671876 7.189479 4.988113 3.483593 0.000000 3.213018 5.280611 2.138031 1.026490 2.506398 3.945583 3.174953 4.982853 4.370261 2.052631 6.605017 2.834052 7.756633 3.449715 8.877515 7.981110 10.037943 9.249378 10.209317 4.493783 4.144547 2.767622 3.840305 4.977915 5.958567 5.079374 4.279475 2.912863 6.747298 6.919686 3.838119 2.632372 1.800676 0.000000 5.603528 7.026186 2.740479 3.850139 4.139391 5.062047 5.053551 6.536365 6.510162 4.462655 8.497154 2.189653 9.302961 1.104646 10.500318 9.115007 11.418027 10.152423 11.263579 5.063938 5.008105 4.935499 5.120347 6.852974 7.213415 7.203678 6.777271 3.016617 8.869301 8.911420 3.102453 2.528406 4.471331 3.006316 0.000000 6.207921 6.690614 2.768103 4.889858 4.209169 4.757673 5.008364 6.261725 6.450819 5.079286 8.161808 2.196105 8.728423 1.107048 9.970407 8.285672 10.726254 9.174663 10.368458 4.371801 4.814195 5.163976 4.717454 6.840029 6.747363 7.087359 6.979285 2.532701 8.717782 8.588020 2.552507 3.106614 5.714367 4.085582 1.787955 0.000000 6.133412 7.409634 3.446827 4.916401 4.717088 5.119874 5.898691 6.656680 7.238532 5.174843 8.856371 2.188246 9.419029 1.104861 10.528949 9.116948 11.285488 9.974533 11.034315 4.973111 4.787825 6.080219 5.872655 7.029413 7.096079 8.047892 7.560968 3.706996 9.239413 9.436509 2.499850 2.529072 5.549270 4.297250 1.793476 1.785368 0.000000 6.450317 4.059021 8.158181 8.410850 6.773731 5.835642 6.469299 4.312835 5.127726 7.100228 2.758969 8.856221 2.177305 10.318210 1.097573 3.435224 2.179010 3.917488 3.443082 6.153473 6.265554 7.303652 6.717414 4.251177 3.901559 5.310680 5.149591 8.316226 2.392223 3.279725 8.482430 8.914057 8.889947 8.970166 10.830682 10.468604 10.931839 0.000000 6.255262 2.631250 5.733668 7.239625 4.891825 4.022397 4.373634 3.339589 3.816607 6.097776 2.733991 6.521656 2.163516 7.652545 3.424571 1.095851 3.918672 2.190141 3.451945 3.543545 4.862813 5.360667 3.882068 4.304502 3.020916 3.899887 4.720816 5.393814 3.783755 3.041425 6.055352 7.095704 8.100878 7.299616 8.290608 7.398396 8.364521 4.328382 0.000000 8.544170 5.863071 9.769387 10.459840 8.541720 7.342825 8.332323 5.986746 7.161798 9.105215 4.735223 10.292452 3.450446 11.689669 2.178677 3.919186 1.096153 3.439439 2.179825 7.371629 7.674196 9.281937 8.338713 6.171202 5.205031 7.313604 7.401832 9.798472 4.736765 5.208273 9.696548 10.464797 11.030510 10.924680 12.366678 11.717361 12.196063 2.505842 5.014739 0.000000 8.413217 4.992502 7.865339 9.556460 7.151428 6.011705 6.843168 5.339450 6.301593 8.360253 4.732503 8.374234 3.449270 9.423971 3.916373 2.176773 3.438317 1.096436 2.179931 5.391765 6.587679 7.855157 6.288609 6.222077 4.591009 6.374099 7.124647 7.483280 5.585430 5.072463 7.667729 8.974856 10.419583 9.611470 10.221107 9.080441 9.963153 5.013907 2.525639 4.346796 0.000000 9.368630 6.221700 9.656646 10.950160 8.702979 7.421766 8.489022 6.395954 7.624807 9.634601 5.469132 10.096357 3.943028 11.312990 3.444613 3.445591 2.181642 2.183984 1.096046 7.074452 7.816003 9.513299 8.177701 6.966612 5.487287 7.735409 8.189309 9.464265 5.940025 5.891682 9.358199 10.498868 11.690463 11.203116 12.112136 11.129894 11.780711 4.349301 4.361424 2.514010 2.514345 0.000000 0.7987911 0.1647466 0.1507040 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 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= 11297 LenP2D= 36061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.01D-03 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= 229 230 230 230 230 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -823.345336703781 -823.393309310374 -0.047972606593 -823.624839503809 -0.231530193435 -822.630936534385 0.993902969424 -823.637630857098 -1.006694322713 -823.746533443435 -0.108902586337 -823.747483258885 -0.000949815450 -823.747732794543 -0.000249535658 -823.747763537877 -0.000030743333 -823.747952792174 -0.000189254297 -823.747952409387 0.000000382786 -823.747953529032 -0.000001119644 -823.747953750124 -0.000000221093 -823.747953842435 -0.000000092311 -823.747953846613 -0.000000004177 -823.747953846743 -0.000000000131 -823.747953846777 -0.000000000034 -823.747953847 17 8.208926321779e+02 -4.882885584045e+03 1.756012692412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 4160749568 MDV= 3769497982 LenX= 3769497982 LenY= 3769441845 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. -6.14106344e-01 3.75648586e-01 -7.42415341e-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 7 7 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 0.014214105 -0.008914029 0.053716685 0.000660601 -0.002652726 -0.007292788 -0.016657242 0.008261436 -0.003392233 -0.008880250 0.011142261 0.006042478 0.008880814 -0.006235953 -0.014580932 0.014314180 0.009126879 0.008562064 0.008866055 0.001335680 -0.006150998 -0.006231865 -0.015241200 -0.009690494 -0.004439511 -0.003947602 -0.008946906 -0.015239140 0.019080200 -0.025908693 0.010353749 0.004029365 -0.006299254 -0.019635196 -0.021640787 -0.004804403 -0.017991708 0.020958557 -0.000600106 -0.007561436 -0.000480609 -0.003150880 0.005811960 -0.005722621 0.013866718 0.007171882 -0.002024731 -0.011675514 0.002250388 -0.006273583 0.011055406 0.007120531 -0.002692414 -0.010607691 0.009849882 -0.009328709 0.000802328 -0.000064135 0.000431558 -0.007051217 -0.004891946 0.000431575 0.003551453 -0.006169184 0.002349202 0.001771029 0.001824127 -0.004752998 -0.004355728 -0.003975964 0.003735999 0.011177432 0.010869348 0.001726460 -0.000219706 0.004724728 0.003996343 -0.003210581 -0.003407767 0.007364517 0.012911673 0.001053221 -0.001478812 -0.010487810 -0.002601630 0.005000297 0.013710932 -0.002242620 0.003710393 -0.005993533 0.009361471 -0.006498147 0.007171839 0.004121782 0.008281827 0.004492582 0.000774149 -0.000806614 0.006771258 0.000897704 -0.005498347 -0.005648548 -0.004498671 0.004068388 -0.001958477 0.000646633 -0.003279485 -0.007098445 -0.002069911 -0.005689229 0.003268109 -0.004818216 0.003074812 0.003693353 -0.003270915 0.004232429 -0.004457253 0.001303068 -0.003461385 0.005824520 0.004334024 -0.001263569 -0.005256842 0.005242905 -0.004454629 0.000449175 0.053716685 0.009399934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.779808660573 -823.779879150012 -0.000070489439 -823.779879317271 -0.000000167258 -823.779879432462 -0.000000115191 -823.779879472451 -0.000000039990 -823.779879480742 -0.000000008291 -823.779879480994 -0.000000000252 -823.779879481059 -0.000000000065 -823.779879481019 0.000000000041 -823.779879481 9 8.195312350597e+02 -4.812792609139e+03 1.721851128816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 4160749568 MDV= 3769497982 LenX= 3769497982 LenY= 3769441845 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724449 -14.007431 -13.993616 -13.981005 -9.992194 -9.946021 -9.925134 -9.916376 -9.913102 -9.904674 -9.899762 -9.899737 -9.899052 -9.898213 -9.897909 -9.896433 -9.892700 -9.891633 -9.889195 -0.935811 -0.843914 -0.832825 -0.808844 -0.766650 -0.721329 -0.684930 -0.676986 -0.664544 -0.659015 -0.612082 -0.576576 -0.571608 -0.549310 -0.537498 -0.523944 -0.509037 -0.494682 -0.468282 -0.452311 -0.445820 -0.427377 -0.424486 -0.410592 -0.402400 -0.399396 -0.389315 -0.383383 -0.379720 -0.370974 -0.363059 -0.355120 -0.345244 -0.342385 -0.337233 -0.332388 -0.328725 -0.319503 -0.312341 -0.310038 -0.303231 -0.297566 -0.293569 -0.288894 -0.280727 -0.271752 -0.220832 -0.217458 -0.210745 -0.202631 -0.180609 -0.157526 -0.030458 -0.029076 -0.019156 0.059632 0.076055 0.081333 0.090367 0.092202 0.101256 0.106166 0.109863 0.120650 0.123117 0.128087 0.134454 0.137438 0.138391 0.140508 0.146934 0.147936 0.154637 0.158659 0.162243 0.163045 0.170772 0.172826 0.178808 0.180831 0.184947 0.187354 0.194231 0.199649 0.207760 0.208615 0.216653 0.220779 0.224644 0.233932 0.237367 0.248638 0.255458 0.265502 0.273991 0.278770 0.282937 0.287700 0.294765 0.297077 0.307213 0.309941 0.312955 0.327522 0.336174 0.343889 0.348802 0.354635 0.358623 0.368093 0.372842 0.375615 0.377838 0.381202 0.386135 0.398948 0.406214 0.416234 0.418996 0.424663 0.425760 0.434828 0.446553 0.451120 0.459044 0.467957 0.491493 0.496129 0.500723 0.516083 0.518616 0.530090 0.534407 0.546513 0.555919 0.573823 0.585458 0.595921 0.604154 0.615130 0.622908 0.631665 0.639137 0.654631 0.672466 0.723297 0.735939 0.758922 0.788077 0.793543 0.822485 0.829611 0.837618 0.862129 0.868405 0.887460 0.894889 0.910641 0.913482 0.929474 0.933613 0.941638 0.962643 0.973274 0.990587 0.995537 1.002221 1.015573 1.029083 1.047103 1.054481 1.070775 1.073988 1.079587 1.100487 1.108489 1.127758 1.141334 1.152360 1.171073 1.175867 1.183560 1.196782 1.207901 1.220448 1.241449 1.266220 1.271071 1.287892 1.336386 1.348058 1.396638 1.437332 1.499206 1.537316 1.570574 1.644913 1.768534 22.338978 22.452874 22.522131 22.542663 22.563701 22.570652 22.608450 22.626565 22.636661 22.653366 22.674123 22.683867 22.692702 22.712988 22.786343 31.472547 31.544302 31.575119 41.590231 29.117269 22.045179 22.048328 22.048821 15.957392 15.959569 15.959238 15.957139 15.957691 15.955260 15.956051 15.957206 15.955983 15.955861 15.956365 15.954989 15.956986 15.954495 15.956416 2.468999 1.752193 1.769378 2.052541 1.491340 1.474420 1.544318 1.429645 1.600036 1.567809 1.606636 1.559777 1.342122 1.440026 1.428962 1.537338 1.471105 1.450083 1.353405 1.025838 1.219712 1.319413 1.149622 1.164142 1.265922 1.083507 1.244452 1.311073 1.228746 1.295989 1.193458 1.514853 1.264558 1.376368 1.552630 1.345966 1.344901 1.198602 1.303353 1.346322 1.162801 1.235088 1.318461 1.365865 1.545067 1.411723 1.999205 1.128390 1.200052 2.009464 1.981615 1.708083 1.362620 1.400928 2.123169 1.219027 1.324480 1.290713 1.254301 1.340368 1.204579 1.236383 1.396980 1.422167 1.252194 1.365156 1.067661 1.369577 1.136019 1.194533 1.189673 1.156690 1.287029 1.389334 1.325177 1.363605 1.207290 0.967629 1.410451 1.275333 1.309147 1.303755 1.408631 1.357788 1.537957 1.405352 1.465559 1.519405 1.114634 1.388020 1.631640 1.193267 1.463784 1.566168 1.326664 1.408997 1.436943 1.648431 1.487289 1.499389 1.716869 1.513098 1.657512 1.705541 1.720312 1.615565 1.575676 1.715774 1.802107 1.741946 2.072750 1.739865 1.709613 2.116306 1.895749 2.002476 1.780841 1.964660 2.142280 2.018864 2.215467 1.884946 1.857861 2.376615 2.103298 2.499376 2.189040 2.728450 2.188714 2.327295 2.402619 2.020550 1.972273 2.121670 1.918141 2.027266 2.076419 2.162627 2.147060 2.148919 2.355573 2.201229 2.650287 2.398335 1.947848 2.832242 2.363756 2.323793 2.575264 2.496865 2.533914 2.388323 2.745608 2.671158 2.803025 2.737660 2.957943 2.891710 2.894860 2.866058 2.822420 2.977463 2.874741 2.814900 2.957413 2.959654 2.909481 2.912549 2.991503 2.860466 2.906083 2.636185 2.654883 2.815355 2.817173 2.850133 2.641390 2.627698 2.784385 2.637308 2.691145 2.685718 2.745533 2.667594 2.921122 2.896526 2.709085 2.768328 2.818167 2.789744 2.913578 2.984353 3.274327 2.907368 3.074045 3.898542 4.029602 5.150184 57.407232 57.412157 57.399444 57.409648 57.405861 57.406466 57.412797 57.396196 57.389528 57.395282 57.389310 57.385480 57.390756 57.391476 57.381239 80.074400 80.070835 80.072456 105.842508 8.195312350597D+02 PT4534.800S Fri Jun 9 03:42:23 2017 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 N N 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 -0.222381 -0.030297 -0.313905 -0.604975 0.257073 -0.531004 -0.512097 -0.432167 -0.380590 0.130903 -0.530050 -0.359501 0.481553 -0.710987 -0.401312 -0.419254 -0.256761 -0.240800 -0.245731 0.206816 0.231079 0.199849 0.212589 0.241567 0.240816 0.212472 0.197864 0.234218 0.196552 0.215694 0.205530 0.245663 0.319930 0.330563 0.225330 0.201758 0.214300 0.256039 0.243170 0.230962 0.228332 0.231189 0.00000 -9.94602 -9.92513 -9.91638 -9.91310 -9.90467 -9.89976 -9.89974 -9.89905 -9.89821 -9.89791 -9.89643 -9.89270 -9.89163 -9.88919 -0.93581 -0.84391 -0.83282 -0.80884 -0.76665 -0.72133 -0.68493 -0.67699 -0.66454 -0.65901 -0.61208 -0.57658 -0.57161 -0.54931 -0.53750 -0.52394 -0.50904 -0.49468 -0.46828 -0.45231 -0.44582 -0.42738 -0.42449 -0.41059 -0.40240 -0.39940 -0.38932 -0.38338 -0.37972 -0.37097 -0.36306 -0.35512 -0.34524 -0.34239 -0.33723 -0.33239 -0.32872 -0.31950 -0.31234 -0.31004 -0.30323 -0.29757 -0.29357 -0.28889 -0.28073 -0.27175 -0.22083 -0.21746 -0.21075 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0.83029 0.91085 0.10937 0.09988 0.15903 1.17442 0.81396 0.75746 0.40077 0.87059 0.83394 0.87073 -0.05698 0.01607 -0.13448 1.17425 0.81433 0.72456 0.68927 0.88870 0.92040 0.89738 0.16941 0.22348 0.18958 1.17439 0.81406 0.75096 0.55682 0.88019 0.84807 0.88365 0.11411 0.21324 0.21349 1.17439 0.81401 0.75147 0.55691 0.89775 0.83768 0.87721 0.14654 0.12647 0.19747 1.17442 0.81415 0.75526 0.51915 0.88752 0.83608 0.87863 0.14299 0.09636 0.11718 1.17442 0.81414 0.75452 0.52458 0.87600 0.84733 0.87964 0.02168 0.18847 0.15003 1.17442 0.81417 0.75472 0.53337 0.88915 0.84710 0.86594 0.14290 0.17268 0.05299 0.51167 0.29330 0.51313 0.27284 0.51224 0.27067 0.51108 0.29094 0.50827 0.23760 0.51610 0.26528 0.51649 0.28170 0.50994 0.27580 0.50382 0.24409 0.51145 0.28949 0.51271 0.27020 0.51617 0.27354 0.51578 0.25812 0.48982 0.19159 0.47424 0.17163 0.50954 0.27101 0.51014 0.28437 0.50939 0.27244 0.51626 0.25109 0.51243 0.22569 0.51647 0.26056 0.51664 0.26188 0.51625 0.25864 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 N N 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 -0.265860 -0.090874 -0.407260 -0.614888 0.251939 -0.468771 -0.479069 -0.407385 -0.380395 0.154306 -0.481316 -0.341219 0.453518 -0.691367 -0.448983 -0.379897 -0.221740 -0.230807 -0.247433 0.195028 0.214033 0.217092 0.197982 0.254137 0.218619 0.201814 0.214257 0.252085 0.199052 0.217093 0.210286 0.226101 0.318594 0.354136 0.219448 0.205486 0.218176 0.232649 0.261881 0.222962 0.221480 0.225111 0.00000 -9.39489197e-01 -2.67798599e-01 -1.01660095e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3879 -0.6807 -2.5839 3.5836 -99.6483 -109.9837 -118.7664 -0.4749 7.9707 0.9664 9.8179 -0.5176 -9.3003 -0.4749 7.9707 0.9664 -43.5503 0.6140 -27.3145 0.5496 -12.6459 22.1926 25.5153 -10.2889 -8.2794 9.4223 -7230.6081 -1184.1643 -830.2065 -282.2984 -89.8891 -2.2868 -162.7024 -74.8024 -164.9969 -1401.6106 -1420.3325 -325.2015 25.7316 -71.6207 8.9989 0 -823.7798795 6.161E-9 2.374E-5 7.2993404,-0.3848064,-6.914534,-0.3530638,5.9260283,0.7184778 C01 [X(C15H23N3O1)] -0.9394892 -0.2677986 -1.016601 @ -0.000037343 -0.000033682 -0.000047497 -0.000022524 -0.000021138 0.000023748 -0.000042633 0.000067008 -0.000020910 -0.000033042 -0.000042939 0.000030328 0.000077389 -0.000070239 0.000035133 -0.000076945 0.000039711 -0.000031996 -0.000023017 -0.000004945 -0.000000264 0.000064748 0.000019965 0.000017212 0.000025544 -0.000010347 0.000016496 0.000029915 0.000088299 0.000031785 -0.000008950 0.000000390 -0.000023438 -0.000007211 -0.000032482 0.000027843 0.000046146 -0.000004566 0.000037842 0.000028539 0.000008914 -0.000006147 -0.000023815 -0.000008398 -0.000007312 -0.000050795 0.000033790 -0.000001154 0.000007282 0.000011379 -0.000002550 0.000009149 -0.000013720 -0.000012529 -0.000003671 -0.000007310 -0.000002471 0.000020987 -0.000013132 -0.000003669 0.000011851 0.000005580 0.000012105 -0.000002632 0.000003384 0.000001638 0.000001690 0.000002095 -0.000001315 -0.000004917 -0.000000172 -0.000006083 0.000012911 -0.000006619 -0.000009303 -0.000002719 0.000008524 -0.000013386 -0.000012321 -0.000000713 -0.000003478 0.000005072 -0.000011953 -0.000024102 0.000000568 -0.000001151 0.000009740 0.000003139 0.000008852 -0.000008449 0.000006691 -0.000003165 -0.000007068 -0.000008907 0.000000006 -0.000008302 -0.000002281 0.000023815 0.000000906 0.000020748 -0.000008760 -0.000006568 -0.000012085 0.000002950 -0.000002772 -0.000000198 -0.000007508 -0.000000654 -0.000010122 -0.000010078 0.000008920 0.000002302 0.000002771 0.000006880 0.000003658 -0.000016375 -0.000004160 0.000001624 0.000000297 0.000002122 0.000002371 0.000003373 -0.000008505 0.000003801 -0.000001710 0.000001386 238.1799999999999 AuxInfo=1/0/N:14,12,19,17,18,15,16,6,7,8,9,11,13,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,19.1/rA:42O1NNNCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s1s4s5;s2;s3;s11;s12;s13;s13;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s4;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000070567 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:14,12,19,17,18,15,16,6,7,8,9,11,13,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,19.1/rA:42O1NNNCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s1s4s5;s2;s3;s11;s12;s13;s13;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s4;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4790.inp" -scrdir="/scratch/" chk=000070567-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 000070567 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 14 14 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 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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| 0.000423 0.000100 0.061786 0.026637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.647462e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1447.6304021578 236 548 236 71 71 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 0 238.1799999999999 AuxInfo=1/0/N:14,12,19,17,18,15,16,6,7,8,9,11,13,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,19.1/rA:42O1NNNCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s1s4s5;s2;s3;s11;s12;s13;s13;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s4;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.797152 0.000000 3.644107 4.287885 0.000000 2.329721 4.989300 2.650550 0.000000 2.500552 2.992193 1.498325 2.455946 0.000000 2.929475 2.501379 2.560675 3.765738 1.560271 0.000000 3.309012 2.473636 2.457367 3.207097 1.562235 2.537886 0.000000 3.081838 1.487989 3.927489 4.591312 2.608626 1.542858 2.931148 0.000000 3.356802 1.483286 3.849502 4.097545 2.582640 2.925606 1.537903 2.445629 0.000000 1.269111 3.789188 2.474105 1.377941 1.563517 2.582253 2.530195 3.247166 3.142285 0.000000 4.712030 1.482013 5.760620 6.205033 4.418078 3.829168 3.808578 2.462859 2.465467 4.985608 0.000000 4.158384 5.272545 1.487157 3.277721 2.548151 3.023606 3.843672 4.548079 5.093919 3.170913 6.717301 0.000000 5.846508 2.510015 6.606580 7.409296 5.380929 4.433232 4.945009 3.093763 3.814813 6.125449 1.527022 7.385684 0.000000 5.531953 6.615460 2.484597 4.173296 3.875483 4.491454 4.921585 6.022068 6.326716 4.452392 8.087007 1.538454 8.740809 0.000000 6.613375 3.745866 7.827380 8.425463 6.539658 5.500251 6.216779 4.062018 4.992814 7.100502 2.558064 8.507482 1.416456 9.918057 0.000000 6.520392 2.956367 6.514883 7.801582 5.526459 4.505144 5.096971 3.521852 4.294245 6.567975 2.557225 7.232336 1.418063 8.458487 2.440075 0.000000 7.839234 4.913179 8.807700 9.633920 7.619258 6.439264 7.363422 5.121630 6.248507 8.291891 3.861018 9.375549 2.460590 10.742751 1.414396 2.823054 0.000000 7.756624 4.336731 7.658886 9.088415 6.764003 5.607089 6.440948 4.699463 5.701711 7.835789 3.857529 8.229547 2.458327 9.405476 2.819945 1.411958 2.444106 0.000000 8.352133 5.155719 8.737661 9.935769 7.721373 6.489831 7.463970 5.392564 6.550024 8.621834 4.373167 9.254724 2.846982 10.513437 2.450306 2.451728 1.413745 1.415558 0.000000 4.013500 2.798678 2.672119 4.532242 2.163571 1.109311 2.852313 2.167448 3.391781 3.506581 4.123198 3.065967 4.466802 4.348221 5.628427 4.185114 6.401668 5.171732 6.210141 0.000000 2.915736 3.439432 2.927341 3.881835 2.203245 1.105547 3.501006 2.162402 3.895749 2.754057 4.618725 2.859547 5.103099 4.370572 5.993543 5.220184 6.855853 6.185153 6.944934 1.791881 0.000000 3.587553 3.437275 2.722840 2.904842 2.196696 3.500791 1.105717 3.940369 2.186982 2.692952 4.634090 4.179022 5.886366 5.044950 7.132580 6.096272 8.330761 7.458081 8.476946 3.859632 4.348434 0.000000 4.311574 2.694149 2.613560 4.085721 2.173724 2.819127 1.109769 3.308043 2.153569 3.479377 4.022542 3.965892 4.923961 4.875328 6.293234 4.773475 7.307023 6.042165 7.204627 2.684675 3.854901 1.794395 0.000000 2.422376 2.155608 4.362755 4.376494 2.942804 2.178213 3.383965 1.113163 2.741811 3.006738 2.771906 4.918491 3.582671 6.439388 4.280908 4.324425 5.442269 5.472243 5.957592 3.081503 2.440146 4.218816 4.032659 0.000000 4.013242 2.110225 4.700186 5.596236 3.540656 2.171102 3.907392 1.105421 3.390372 4.249868 2.649959 5.117187 2.688522 6.568167 3.498539 2.980287 4.351859 3.941585 4.542266 2.432815 2.519533 4.963668 4.082855 1.798110 0.000000 4.363593 2.113054 4.619318 4.897107 3.529161 3.935422 2.168501 3.396412 1.106698 4.113839 2.641129 5.964497 3.971447 7.077060 5.157826 4.403850 6.394100 5.799631 6.668382 4.228770 4.953615 2.508573 2.464854 3.734512 4.208590 0.000000 2.732921 2.164684 4.243854 3.773509 2.873443 3.319846 2.186980 2.731069 1.117955 2.833237 2.810506 5.403977 4.281411 6.691673 5.246578 5.028052 6.594384 6.418389 7.099189 4.054439 4.084939 2.521338 3.087256 2.553533 3.740781 1.794946 0.000000 4.497537 4.347956 1.030714 3.538016 2.093927 2.944001 2.507405 4.233830 3.961421 3.350997 5.818919 2.090256 6.569804 2.683451 7.874543 6.290503 8.784701 7.391942 8.576459 2.687300 3.507008 2.801671 2.217309 4.868381 4.920484 4.554882 4.583525 0.000000 4.412309 2.167756 6.180167 6.190183 4.731254 4.178419 4.288946 2.704248 2.865947 4.955281 1.119799 7.071914 2.169288 8.511057 2.645671 3.453784 4.053994 4.620092 4.864521 4.707117 4.795813 5.017199 4.739823 2.544919 2.940619 3.163988 2.761521 6.405041 0.000000 5.323963 2.095927 6.185713 6.579136 4.911089 4.594875 3.966811 3.391259 2.557818 5.491006 1.109508 7.302193 2.157242 8.584621 3.116411 2.989110 4.354194 4.262000 4.820274 4.820859 5.491270 4.622593 4.103946 3.702093 3.694324 2.247199 2.962248 6.141119 1.785537 0.000000 4.513367 5.138929 2.174343 4.144138 2.884018 2.756192 4.194698 4.272450 5.276324 3.720571 6.530820 1.113337 6.981296 2.177588 8.052318 6.715176 8.791899 7.579593 8.582916 2.566381 2.443090 4.766843 4.177859 4.763270 4.615272 6.176751 5.680531 2.528583 6.934531 7.215761 0.000000 3.632261 5.545063 2.107655 2.824056 2.754908 3.243857 4.211893 4.654510 5.316973 2.804940 6.923386 1.106842 7.670277 2.178319 8.687371 7.696990 9.614044 8.723383 9.634667 3.609539 2.815790 4.477373 4.589716 4.775474 5.268135 6.273616 5.402415 2.978994 7.106066 7.569842 1.781652 0.000000 2.589546 5.729933 3.647367 1.018537 3.410414 4.617015 4.087151 5.303446 4.792470 2.083215 6.828401 4.116468 8.087331 4.911868 9.013366 8.597271 10.261892 9.893830 10.664998 5.462205 4.623000 3.688967 5.027546 4.909118 6.305951 5.554537 4.270596 4.541095 6.671875 7.189479 4.988113 3.483593 0.000000 3.213018 5.280612 2.138031 1.026492 2.506398 3.945583 3.174954 4.982853 4.370261 2.052631 6.605018 2.834052 7.756633 3.449714 8.877515 7.981111 10.037943 9.249378 10.209317 4.493783 4.144546 2.767622 3.840305 4.977915 5.958568 5.079374 4.279476 2.912863 6.747298 6.919687 3.838119 2.632372 1.800676 0.000000 5.603527 7.026187 2.740479 3.850140 4.139391 5.062048 5.053552 6.536364 6.510162 4.462654 8.497154 2.189653 9.302962 1.104646 10.500319 9.115008 11.418027 10.152423 11.263579 5.063938 5.008105 4.935499 5.120347 6.852974 7.213415 7.203678 6.777271 3.016617 8.869301 8.911420 3.102453 2.528406 4.471331 3.006315 0.000000 6.207920 6.690615 2.768102 4.889858 4.209169 4.757672 5.008365 6.261724 6.450819 5.079285 8.161808 2.196105 8.728423 1.107048 9.970408 8.285672 10.726254 9.174663 10.368458 4.371801 4.814194 5.163976 4.717453 6.840028 6.747363 7.087359 6.979286 2.532701 8.717782 8.588020 2.552507 3.106613 5.714366 4.085581 1.787955 0.000000 6.133412 7.409634 3.446827 4.916402 4.717088 5.119874 5.898691 6.656679 7.238532 5.174843 8.856372 2.188246 9.419029 1.104861 10.528949 9.116949 11.285488 9.974533 11.034315 4.973111 4.787825 6.080219 5.872655 7.029413 7.096079 8.047892 7.560969 3.706997 9.239413 9.436509 2.499851 2.529072 5.549271 4.297250 1.793476 1.785368 0.000000 6.450317 4.059021 8.158181 8.410849 6.773731 5.835642 6.469299 4.312835 5.127727 7.100229 2.758968 8.856221 2.177305 10.318209 1.097573 3.435223 2.179010 3.917487 3.443082 6.153473 6.265554 7.303651 6.717414 4.251177 3.901559 5.310680 5.149590 8.316226 2.392223 3.279726 8.482429 8.914056 8.889947 8.970166 10.830682 10.468604 10.931839 0.000000 6.255263 2.631250 5.733669 7.239625 4.891826 4.022397 4.373634 3.339589 3.816608 6.097776 2.733991 6.521657 2.163517 7.652546 3.424571 1.095851 3.918672 2.190141 3.451944 3.543546 4.862813 5.360667 3.882069 4.304503 3.020916 3.899887 4.720816 5.393814 3.783755 3.041425 6.055352 7.095704 8.100878 7.299617 8.290609 7.398396 8.364521 4.328381 0.000000 8.544171 5.863071 9.769387 10.459840 8.541720 7.342824 8.332323 5.986746 7.161798 9.105215 4.735222 10.292452 3.450446 11.689668 2.178676 3.919185 1.096153 3.439439 2.179825 7.371629 7.674196 9.281937 8.338713 6.171202 5.205031 7.313604 7.401831 9.798472 4.736765 5.208273 9.696547 10.464797 11.030510 10.924681 12.366678 11.717361 12.196063 2.505842 5.014738 0.000000 8.413217 4.992502 7.865339 9.556460 7.151428 6.011705 6.843167 5.339450 6.301593 8.360253 4.732502 8.374234 3.449270 9.423970 3.916372 2.176773 3.438317 1.096436 2.179931 5.391764 6.587678 7.855156 6.288608 6.222077 4.591008 6.374098 7.124647 7.483280 5.585430 5.072463 7.667728 8.974855 10.419582 9.611470 10.221107 9.080441 9.963153 5.013907 2.525638 4.346796 0.000000 9.368630 6.221699 9.656646 10.950160 8.702979 7.421765 8.489022 6.395954 7.624808 9.634601 5.469131 10.096357 3.943028 11.312989 3.444612 3.445590 2.181642 2.183984 1.096046 7.074452 7.816002 9.513299 8.177701 6.966612 5.487286 7.735409 8.189308 9.464265 5.940024 5.891682 9.358199 10.498867 11.690462 11.203116 12.112136 11.129894 11.780711 4.349300 4.361424 2.514010 2.514346 0.000000 C15H23N3O 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 0 238.1799999999999 AuxInfo=1/0/N:14,12,19,17,18,15,16,6,7,8,9,11,13,10,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,13.3,14.3,19.1/rA:42O1NNNCCCCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s2s6;s2s7;s1s4s5;s2;s3;s11;s12;s13;s13;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s3;s11;s11;s12;s12;s4;s4;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7987912 0.1647466 0.1507040 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= 11297 LenP2D= 36061. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.01D-03 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 -823.400642826332 -823.404518462450 -0.003875636117 -823.641488208376 -0.236969745927 -823.316891344162 0.324596864215 -823.743550969188 -0.426659625026 -823.777938456382 -0.034387487195 -823.779624445256 -0.001685988874 -823.779711552106 -0.000087106850 -823.779723105476 -0.000011553370 -823.779934179224 -0.000211073748 -823.779934156687 0.000000022537 -823.779934744797 -0.000000588110 -823.779934888070 -0.000000143274 -823.779934912961 -0.000000024891 -823.779934913621 -0.000000000660 -823.779934913707 -0.000000000086 -823.779934913732 -0.000000000025 -823.779934914 17 8.195308731434e+02 -4.812791976854e+03 1.721850766639e+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=397730759. 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= 1.17D-14 1.00D-09 XBig12= 2.67D+02 7.46D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 6.87D+01 1.88D+00. 126 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.24D-01 4.78D-02. 126 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 4.37D-05 6.07D-04. 65 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 9.95D-09 9.14D-06. 3 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 8.09D-13 6.84D-08. 2 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 4.67D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 574 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.664 5.471 174.878 -20.826 8.597 137.914 338.182 13.079 321.260 -60.141 38.420 255.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3598S Fri Jun 9 04:02:48 2017 -18.72445 -14.00743 -13.99361 -13.98105 -9.99220 -9.94600 -9.92514 -9.91639 -9.91311 -9.90468 -9.89976 -9.89973 -9.89907 -9.89822 -9.89792 -9.89645 -9.89271 -9.89165 -9.88917 -0.93581 -0.84391 -0.83284 -0.80884 -0.76667 -0.72133 -0.68494 -0.67698 -0.66455 -0.65902 -0.61209 -0.57658 -0.57160 -0.54932 -0.53750 -0.52394 -0.50904 -0.49468 -0.46828 -0.45233 -0.44582 -0.42738 -0.42449 -0.41059 -0.40240 -0.39940 -0.38932 -0.38338 -0.37972 -0.37098 -0.36305 -0.35512 -0.34525 -0.34239 -0.33723 -0.33239 -0.32872 -0.31951 -0.31234 -0.31004 -0.30323 -0.29757 -0.29357 -0.28890 -0.28073 -0.27175 -0.22083 -0.21746 -0.21075 -0.20263 -0.18061 -0.15755 -0.03046 -0.02909 -0.01916 0.05963 0.07606 0.08134 0.09037 0.09220 0.10125 0.10616 0.10986 0.12062 0.12311 0.12809 0.13446 0.13743 0.13838 0.14051 0.14694 0.14793 0.15463 0.15866 0.16224 0.16304 0.17077 0.17282 0.17880 0.18083 0.18495 0.18734 0.19423 0.19965 0.20776 0.20861 0.21667 0.22078 0.22464 0.23392 0.23737 0.24864 0.25547 0.26551 0.27398 0.27877 0.28294 0.28768 0.29475 0.29706 0.30721 0.30993 0.31296 0.32752 0.33616 0.34386 0.34878 0.35464 0.35862 0.36809 0.37285 0.37562 0.37784 0.38120 0.38614 0.39895 0.40608 0.41620 0.41899 0.42465 0.42574 0.43480 0.44656 0.45114 0.45907 0.46795 0.49147 0.49614 0.50073 0.51610 0.51864 0.53008 0.53441 0.54651 0.55595 0.57386 0.58545 0.59593 0.60414 0.61513 0.62290 0.63168 0.63915 0.65464 0.67238 0.72329 0.73596 0.75896 0.78809 0.79353 0.82245 0.82961 0.83764 0.86211 0.86841 0.88744 0.89488 0.91064 0.91348 0.92948 0.93363 0.94164 0.96264 0.97327 0.99057 0.99553 1.00223 1.01558 1.02909 1.04709 1.05446 1.07077 1.07399 1.07957 1.10048 1.10849 1.12775 1.14134 1.15237 1.17106 1.17587 1.18356 1.19677 1.20791 1.22045 1.24148 1.26621 1.27107 1.28790 1.33637 1.34806 1.39664 1.43734 1.49919 1.53733 1.57057 1.64487 1.76853 22.33897 22.45287 22.52213 22.54265 22.56369 22.57065 22.60846 22.62656 22.63665 22.65336 22.67413 22.68386 22.69269 22.71300 22.78633 31.47255 31.54429 31.57509 41.59023 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 N N 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 -0.265885 -0.091208 -0.407436 -0.614873 0.252528 -0.468440 -0.479204 -0.407401 -0.380384 0.154123 -0.481101 -0.341314 0.453409 -0.691430 -0.448988 -0.379848 -0.221654 -0.230847 -0.247440 0.194859 0.213920 0.217125 0.197972 0.254147 0.218636 0.201804 0.214302 0.252114 0.199053 0.217058 0.210296 0.226127 0.318585 0.354123 0.219476 0.205521 0.218192 0.232677 0.261851 0.222931 0.221497 0.225129 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 N N N C C C C C C C C C C C C C C C -0.265885 -0.091208 -0.155322 0.057835 0.252528 -0.059661 -0.064107 0.065382 0.035721 0.154123 -0.064990 0.095109 0.453409 -0.048241 -0.216311 -0.117997 0.001277 -0.009350 -0.022311 0.00000 -9.76628737e-01 7.26195831e-01 7.11868329e-01 2.28663608e+02 5.47068602e+00 1.74878170e+02 -2.08263917e+01 8.59705542e+00 1.37913647e+02 -10.5248 -0.0008 -0.0007 -0.0007 5.5350 8.5979 28.5235 33.8201 41.1560 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 28.3765 33.6653 41.0742 66.1067 79.6817 95.1468 119.4192 144.8536 172.7064 192.2888 224.2808 241.0899 250.7366 269.8309 294.0656 303.7355 329.6167 351.1593 381.3783 388.9139 406.9320 423.3003 463.1628 477.9543 506.0377 552.7894 573.6381 597.8528 616.3481 640.4802 665.1765 684.8966 705.1305 735.1059 739.0830 761.9663 777.0574 806.3884 810.5006 816.2237 859.8929 896.3367 912.2439 917.1385 942.1134 979.9698 982.5188 989.8270 994.9542 1006.8170 1025.2294 1027.9614 1034.1351 1056.8908 1065.6923 1075.2761 1084.0518 1109.4699 1122.8866 1134.3313 1140.8493 1164.0106 1168.6946 1179.2546 1181.8824 1192.4376 1210.7100 1230.3869 1259.1974 1267.2081 1281.4674 1297.1590 1312.7064 1318.0689 1326.4129 1341.8360 1346.9070 1360.0224 1366.5741 1381.5153 1394.1841 1398.7084 1439.6585 1439.7721 1442.3561 1456.3675 1459.9733 1473.7766 1474.4163 1480.4631 1482.0748 1485.9082 1498.6431 1518.1411 1593.9037 1614.1878 1629.0718 2853.8512 2885.6506 2923.1303 2934.7255 2970.6719 2977.4174 2978.6655 2981.4891 3016.1584 3019.1470 3035.3101 3050.1267 3052.8737 3072.0272 3088.0098 3112.5907 3120.6204 3134.3400 3145.6150 3159.9142 3418.5651 3429.9878 3641.6551 3.9567 4.3168 4.1714 6.1852 3.0129 3.9864 3.1265 2.0294 3.1587 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