Gaussian 09 GINC-KIMIK2025 CBGUSER 000275759 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 345.20336099999975 0 1 AuxInfo=1/0/N:20,25,26,18,19,21,23,22,24,12,13,14,16,15,17,6,8,9,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,26.4/rA:48P4OOO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s8;s9;s7;s7;s10;s11;s10;s11;s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s6;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29367.inp" -scrdir="/scratch/" chk=000275759.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000275759 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 31 16 16 16 14 12 12 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 2 3 4 5 8 9 6 29 7 27 28 12 13 10 30 31 11 32 33 14 16 15 17 18 34 19 35 21 36 22 37 23 38 24 39 20 40 20 41 42 25 43 26 44 25 45 26 46 47 48 1.6536 1.6566 1.4786 1.7402 1.4427 1.45 1.4915 1.0419 1.512 1.1172 1.1199 1.4022 1.4016 1.5059 1.1132 1.1084 1.5071 1.1074 1.111 1.4021 1.4019 1.4024 1.4024 1.3976 1.0878 1.3976 1.0951 1.3973 1.0905 1.3975 1.0968 1.3977 1.0894 1.3978 1.0889 1.3987 1.0881 1.3985 1.09 1.0879 1.3989 1.0886 1.3987 1.0888 1.3987 1.0886 1.3986 1.088 1.0886 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 5 5 5 7 7 27 6 6 12 2 2 2 10 10 30 3 3 3 11 11 32 8 8 14 9 9 15 7 7 18 7 7 19 10 10 21 11 11 22 10 10 23 11 11 24 12 12 20 13 13 20 18 18 19 14 14 25 15 15 26 16 16 25 17 17 26 21 21 23 22 22 24 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 8 9 6 29 29 7 27 28 27 28 28 12 13 13 10 30 31 30 31 31 11 32 33 32 33 33 14 16 16 15 17 17 18 34 34 19 35 35 21 36 36 22 37 37 23 38 38 24 39 39 20 40 40 20 41 41 19 42 42 25 43 43 26 44 44 25 45 45 26 46 46 23 47 47 24 48 48 100.9291 110.2818 107.2124 117.2246 101.6952 117.756 119.778 116.389 113.1649 115.8967 111.0715 113.1899 106.9105 110.3678 110.4698 110.5297 104.9978 119.9167 120.2 119.8811 112.8609 100.9167 109.3854 111.1405 113.1123 108.6961 110.523 111.41 101.3749 112.415 112.0587 108.5364 120.0806 120.0234 119.8917 120.5356 119.6847 119.7749 120.0112 120.1866 119.8021 119.8777 120.3755 119.7442 119.9793 119.5532 120.4609 119.9505 120.2148 119.8184 119.9434 120.1461 119.9104 120.0701 120.0469 119.8815 120.0923 119.9102 119.9974 120.2432 119.607 120.1467 119.8937 120.0506 120.0555 120.0889 119.913 119.9981 120.2015 119.6979 120.1006 120.1167 119.8996 119.9837 120.0698 119.8826 120.0476 119.9779 120.0078 120.0141 119.9177 120.0456 120.0366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 29 29 29 5 5 27 27 28 28 6 6 13 13 6 6 12 12 2 2 30 30 31 31 3 3 32 32 33 33 8 8 16 16 8 8 14 14 9 9 17 17 9 9 15 15 7 7 34 34 7 7 35 35 10 10 36 36 11 11 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 3 3 3 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 8 8 8 9 9 9 6 29 6 29 6 29 10 30 31 11 32 33 7 27 28 7 27 28 12 13 12 13 12 13 18 34 18 34 19 35 19 35 14 16 14 16 14 16 15 17 15 17 15 17 21 36 21 36 23 38 23 38 22 37 22 37 24 39 24 39 20 40 20 40 20 41 20 41 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 19 42 19 42 18 42 18 42 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22 48 91.4582 -143.9248 -14.5603 85.7868 -33.9731 -163.8639 -141.7636 88.2618 112.7613 -17.2133 -16.7966 -146.7713 -63.9129 177.4062 62.9535 87.9018 -37.8385 -153.1282 -80.9367 157.2004 43.5355 51.436 -70.4269 175.9082 -88.4128 91.0532 31.4341 -149.0998 147.2031 -33.3309 179.61 -0.4884 0.1422 -179.9562 -179.3735 0.0396 0.0928 179.5058 -49.4756 131.2865 63.0678 -116.17 -174.3368 6.4253 -91.9993 88.7997 33.1732 -146.0278 155.734 -23.4669 -179.0446 1.8854 0.1943 -178.8757 178.7471 -1.3456 -0.4922 179.4151 -177.9189 3.551 1.2814 -177.2487 177.9478 -2.4975 -1.2593 178.2953 -0.2157 179.8784 179.8822 -0.0237 -0.2552 179.1113 -179.672 -0.3055 0.2085 -179.7286 179.27 -0.6671 -0.338 179.7342 178.198 -1.7299 0.3881 -179.6901 -179.5194 0.4024 0.2918 -179.7765 -179.2636 0.6682 0.054 -179.8001 179.9598 0.1058 0.1821 -179.9639 -179.1809 0.6731 -0.3136 179.8281 179.6235 -0.2348 -0.6326 179.443 179.295 -0.6294 0.0147 179.8729 -179.9071 -0.0488 0.6554 -179.4202 -179.2762 0.6482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105722 LenC2= 18345 LenP2D= 56227. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 9.43D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00151 0.00271 0.00383 0.00630 0.00922 0.01047 0.01397 0.01462 0.01543 0.01625 0.01681 0.02043 0.02069 0.02074 0.02082 0.02090 0.02095 0.02103 0.02105 0.02108 0.02108 0.02110 0.02112 0.02113 0.02114 0.02115 0.02115 0.02116 0.02119 0.02123 0.02125 0.02155 0.02214 0.02231 0.02337 0.02869 0.05549 0.06390 0.06583 0.06732 0.07402 0.07808 0.09553 0.10278 0.11448 0.11922 0.12612 0.13245 0.13601 0.13821 0.14373 0.14510 0.15943 0.15977 0.15992 0.15998 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16010 0.16022 0.16040 0.16065 0.16195 0.18545 0.19846 0.20532 0.21930 0.21987 0.21999 0.22008 0.22050 0.22142 0.22556 0.23341 0.23450 0.23587 0.23695 0.24014 0.24663 0.25682 0.27137 0.29706 0.30640 0.30780 0.31331 0.31767 0.31939 0.32055 0.32442 0.32492 0.32733 0.32819 0.33310 0.34079 0.34312 0.34767 0.34829 0.34891 0.34946 0.34957 0.34969 0.34979 0.34998 0.35029 0.35039 0.35050 0.35068 0.35168 0.35966 0.37312 0.39627 0.40540 0.41180 0.41682 0.41700 0.41728 0.41770 0.41866 0.42342 0.43150 0.45439 0.45569 0.45603 0.45677 0.45714 0.45872 0.45950 0.45997 0.46081 0.46147 0.46485 0.50827 0.67877 RFO step: Lambda=-1.45436623D-08. 1 2 0.00085914 0.00000029 0.00000016 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 3.29413 3.27119 3.00863 3.25319 2.82949 2.84329 2.80471 1.93476 2.88573 2.09067 2.09108 2.67635 2.68343 2.86258 2.08609 2.09178 2.85879 2.09163 2.08268 2.68170 2.67656 2.68347 2.67710 2.67408 2.07451 2.66720 2.07432 2.66780 2.07172 2.66654 2.07373 2.67232 2.07215 2.67217 2.07354 2.67024 2.07101 2.67632 2.07084 2.07104 2.67596 2.07069 2.67583 2.07081 2.67217 2.07070 2.67108 2.07087 2.07085 2.07117 1.86558 1.87477 1.88832 2.07111 1.67530 2.07149 2.08947 2.06782 2.12343 2.01541 2.04500 1.98271 1.89575 1.87028 1.92159 1.92097 1.86844 2.10284 2.09883 2.08151 1.95945 1.78243 1.90879 1.94928 1.94978 1.90669 1.93957 1.89758 1.81837 1.94948 1.95426 1.89926 2.09655 2.10864 2.07800 2.10075 2.09970 2.08271 2.10423 2.08815 2.09080 2.09740 2.08183 2.10395 2.10317 2.08182 2.09813 2.09680 2.08408 2.10218 2.10476 2.08693 2.09145 2.10330 2.08758 2.09231 2.09319 2.09398 2.09601 2.10014 2.08980 2.09325 2.08990 2.09641 2.09688 2.09603 2.09316 2.09399 2.09966 2.08998 2.09355 2.09444 2.09310 2.09565 2.09314 2.09417 2.09587 2.08994 2.09631 2.09693 2.09075 2.09671 2.09572 0.98938 -3.05341 -0.79763 1.21327 -0.90731 -3.13093 -1.56170 2.05753 2.80168 0.13773 0.57833 -2.08563 -1.54123 2.65174 0.63326 1.81425 -0.33828 -2.36133 -1.77598 2.36252 0.34956 0.88033 -1.26436 3.00586 -2.03564 1.10645 0.09478 -3.04631 2.15046 -0.99064 3.14135 -0.00310 -0.00073 3.13800 -3.14135 0.00027 0.00073 -3.14083 -1.06738 2.07505 0.92269 -2.21806 3.06413 -0.07663 -1.24378 1.90595 0.87872 -2.25473 3.01390 -0.11955 -3.14151 0.01218 -0.00074 -3.13023 3.13566 -0.01596 -0.00511 3.12646 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0.00029 0.00031 0.00032 0.00015 0.00016 -0.00015 -0.00019 -0.00013 -0.00017 -0.00010 -0.00013 -0.00003 0.00002 -0.00004 0.00001 0.00000 -0.00010 0.00001 -0.00009 0.00001 0.00003 0.00004 0.00006 0.00000 -0.00001 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00006 0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00005 -0.00003 0.00001 -0.00002 0.00010 0.00008 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00001 0.00002 0.00002 0.00011 -0.00001 0.00001 -0.00001 -0.00011 0.00009 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00014 -0.00001 0.00008 0.00010 0.00001 -0.00006 -0.00015 -0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00006 0.00006 0.00008 -0.00005 -0.00005 -0.00008 0.00000 0.00001 -0.00009 0.00002 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00008 0.00011 0.00009 -0.00011 -0.00005 -0.00005 -0.00059 -0.00048 -0.00046 -0.00036 -0.00057 -0.00046 -0.00009 -0.00008 -0.00005 -0.00016 -0.00019 -0.00016 -0.00006 -0.00004 -0.00003 -0.00016 -0.00013 -0.00013 0.00017 0.00008 0.00013 0.00004 0.00014 0.00005 -0.00011 -0.00013 -0.00003 -0.00004 0.00012 0.00010 0.00004 0.00002 0.00088 0.00094 0.00095 0.00101 0.00077 0.00083 -0.00026 -0.00032 -0.00024 -0.00029 -0.00018 -0.00023 0.00002 0.00009 -0.00004 0.00003 -0.00006 -0.00012 0.00000 -0.00006 -0.00001 0.00002 0.00004 0.00007 0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00008 0.00002 0.00001 -0.00005 -0.00003 -0.00002 -0.00007 -0.00005 0.00000 -0.00003 0.00006 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00004 0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00009 -0.00002 -0.00003 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00002 0.00007 0.00000 0.00002 0.00001 0.00002 0.00001 3.29424 3.27118 3.00864 3.25318 2.82937 2.84339 2.80474 1.93476 2.88574 2.09067 2.09107 2.67634 2.68343 2.86262 2.08610 2.09179 2.85876 2.09162 2.08268 2.68170 2.67655 2.68344 2.67712 2.67408 2.07451 2.66719 2.07431 2.66778 2.07172 2.66654 2.07373 2.67233 2.07215 2.67215 2.07354 2.67024 2.07101 2.67631 2.07084 2.07104 2.67596 2.07069 2.67582 2.07080 2.67216 2.07069 2.67109 2.07087 2.07085 2.07116 1.86544 1.87476 1.88840 2.07122 1.67530 2.07144 2.08932 2.06779 2.12342 2.01541 2.04496 1.98271 1.89572 1.87029 1.92158 1.92099 1.86844 2.10286 2.09881 2.08151 1.95951 1.78248 1.90887 1.94923 1.94973 1.90661 1.93957 1.89759 1.81828 1.94950 1.95430 1.89927 2.09656 2.10863 2.07800 2.10079 2.09965 2.08271 2.10423 2.08815 2.09080 2.09740 2.08184 2.10395 2.10316 2.08184 2.09812 2.09679 2.08406 2.10220 2.10477 2.08693 2.09144 2.10330 2.08758 2.09231 2.09319 2.09398 2.09601 2.10014 2.08980 2.09324 2.08990 2.09641 2.09687 2.09604 2.09315 2.09398 2.09966 2.08996 2.09356 2.09442 2.09310 2.09566 2.09313 2.09418 2.09588 2.08994 2.09630 2.09694 2.09075 2.09671 2.09572 0.98946 -3.05330 -0.79753 1.21317 -0.90736 -3.13098 -1.56229 2.05705 2.80122 0.13737 0.57776 -2.08609 -1.54132 2.65165 0.63321 1.81410 -0.33846 -2.36149 -1.77604 2.36248 0.34953 0.88017 -1.26450 3.00573 -2.03547 1.10653 0.09491 -3.04627 2.15060 -0.99058 3.14124 -0.00323 -0.00076 3.13796 -3.14123 0.00038 0.00077 -3.14082 -1.06651 2.07598 0.92364 -2.21706 3.06490 -0.07580 -1.24404 1.90564 0.87848 -2.25502 3.01372 -0.11978 -3.14149 0.01227 -0.00078 -3.13020 3.13560 -0.01608 -0.00511 3.12640 -3.13100 0.02813 0.00258 -3.12148 3.12786 -0.01252 -0.00573 3.13709 0.00019 -3.14128 -3.13852 0.00318 -0.00021 -3.13878 3.14137 0.00280 0.00581 -3.14086 3.13512 -0.01156 0.00251 -3.14094 3.12638 -0.01707 0.00597 -3.13836 -3.12551 0.01334 0.00377 -3.13859 -3.13904 0.00178 0.00037 3.14141 -3.14134 -0.00030 -0.00036 -3.14140 3.13820 -0.00284 -0.00495 3.13499 -3.14146 -0.00152 -0.00449 3.13854 3.13896 -0.00119 -0.00090 -3.14084 -3.13975 0.00350 0.00135 3.14151 -3.13947 0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.002845 0.000859 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.689468e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 3 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 2 3 4 5 8 9 6 29 7 27 28 12 13 10 30 31 11 32 33 14 16 15 17 18 34 19 35 21 36 22 37 23 38 24 39 20 40 20 41 42 25 43 26 44 25 45 26 46 47 48 1.7432 1.731 1.5921 1.7215 1.4973 1.5046 1.4842 1.0238 1.5271 1.1063 1.1066 1.4163 1.42 1.5148 1.1039 1.1069 1.5128 1.1068 1.1021 1.4191 1.4164 1.42 1.4167 1.4151 1.0978 1.4114 1.0977 1.4117 1.0963 1.4111 1.0974 1.4141 1.0965 1.414 1.0973 1.413 1.0959 1.4162 1.0958 1.0959 1.4161 1.0958 1.416 1.0958 1.4141 1.0958 1.4135 1.0959 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 5 5 5 7 7 27 6 6 12 2 2 2 10 10 30 3 3 3 11 11 32 8 8 14 9 9 15 7 7 18 7 7 19 10 10 21 11 11 22 10 10 23 11 11 24 12 12 20 13 13 20 18 18 19 14 14 25 15 15 26 16 16 25 17 17 26 21 21 23 22 22 24 1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 8 9 6 29 29 7 27 28 27 28 28 12 13 13 10 30 31 30 31 31 11 32 33 32 33 33 14 16 16 15 17 17 18 34 34 19 35 35 21 36 36 22 37 37 23 38 38 24 39 39 20 40 40 20 41 41 19 42 42 25 43 43 26 44 44 25 45 45 26 46 46 23 47 47 24 48 48 106.89 107.4165 108.1925 118.6661 95.9874 118.6878 119.718 118.4771 121.6633 115.4742 117.1697 113.6007 108.6184 107.159 110.0987 110.0637 107.0535 120.4839 120.2544 119.2617 112.2681 102.1255 109.3658 111.6856 111.7139 109.2455 111.1293 108.7232 104.1851 111.697 111.9708 108.8195 120.1232 120.8162 119.0606 120.3639 120.3037 119.3307 120.5636 119.642 119.7942 120.172 119.2803 120.5476 120.503 119.2795 120.2139 120.1375 119.4088 120.446 120.594 119.5724 119.8311 120.5099 119.6098 119.8803 119.9312 119.9761 120.0927 120.3289 119.7367 119.9342 119.7425 120.1152 120.1422 120.0936 119.9292 119.9766 120.3014 119.7469 119.9517 120.0024 119.9257 120.0716 119.9281 119.9873 120.0846 119.7449 120.1099 120.1451 119.7913 120.1328 120.0758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 29 29 29 5 5 27 27 28 28 6 6 13 13 6 6 12 12 2 2 30 30 31 31 3 3 32 32 33 33 8 8 16 16 8 8 14 14 9 9 17 17 9 9 15 15 7 7 34 34 7 7 35 35 10 10 36 36 11 11 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 43 43 15 15 44 44 16 16 45 45 17 17 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 3 3 3 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 8 8 8 9 9 9 6 29 6 29 6 29 10 30 31 11 32 33 7 27 28 7 27 28 12 13 12 13 12 13 18 34 18 34 19 35 19 35 14 16 14 16 14 16 15 17 15 17 15 17 21 36 21 36 23 38 23 38 22 37 22 37 24 39 24 39 20 40 20 40 20 41 20 41 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 19 42 19 42 18 42 18 42 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22 56.6875 -174.9477 -45.7006 69.5155 -51.985 -179.3892 -89.4786 117.888 160.5246 7.8912 33.1359 -119.4975 -88.3061 151.9332 36.2833 103.949 -19.3818 -135.2941 -101.7561 135.3623 20.0281 50.4391 -72.4426 172.2233 -116.6336 63.3947 5.4307 -174.541 123.2124 -56.7593 179.986 -0.1776 -0.042 179.7944 -179.9862 0.0155 0.0418 -179.9565 -61.1566 118.8914 52.8663 -127.0857 175.5617 -4.3903 -71.2634 109.2032 50.3469 -129.1865 172.6837 -6.8498 -179.9955 0.698 -0.0426 -179.3491 179.6598 -0.9144 -0.2927 179.133 -179.3922 1.6107 0.1458 -178.8514 179.2108 -0.7184 -0.3274 179.7434 0.0114 -179.9825 -179.8247 0.1813 -0.0111 -179.8365 179.9871 0.1618 0.3281 -179.9595 179.6281 -0.6596 0.1456 -179.9613 179.1323 -0.9746 0.3424 -179.8133 -179.0818 0.7625 0.217 -179.8268 -179.8539 0.1023 0.0197 179.9873 -179.9864 -0.0188 -0.0198 -179.9874 179.8052 -0.1624 -0.2786 179.6225 -179.9908 -0.0897 -0.2575 179.8244 179.8496 -0.0685 -0.0544 -179.9556 -179.8985 0.2004 0.0765 179.9947 -179.8796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.20336099999975 AuxInfo=1/0/N:20,25,26,18,19,21,23,22,24,12,13,14,16,15,17,6,8,9,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,26.4/rA:48P4OOO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s8;s9;s7;s7;s10;s11;s10;s11;s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s6;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.653635 0.000000 1.656587 2.552947 0.000000 1.478562 2.572103 2.677965 0.000000 1.740170 2.732353 2.634608 2.758772 0.000000 2.700896 3.963493 3.650084 3.041408 1.491516 0.000000 3.386989 4.916695 3.769772 3.594879 2.507360 1.512001 0.000000 2.680614 1.442728 3.394477 3.822135 2.936935 4.305888 5.414911 0.000000 2.642377 3.293880 1.450031 3.073873 3.985748 4.831518 4.769035 4.379517 0.000000 3.217274 2.457084 3.248348 4.624082 3.158659 4.634948 5.482263 1.505893 4.333947 0.000000 3.377936 4.454848 2.430268 3.313198 4.553705 4.973744 4.524914 5.625762 1.507094 5.637645 0.000000 4.486043 5.919103 4.564587 4.924302 3.331213 2.523310 1.402198 6.192285 5.622450 5.970306 5.378097 0.000000 3.565994 5.212840 3.794766 3.325056 3.357476 2.526401 1.401612 6.024590 4.393418 6.195559 3.751056 2.426714 0.000000 3.681566 2.968404 3.111626 5.044031 4.035880 5.509760 6.094173 2.519951 3.846641 1.402101 5.260229 6.550786 6.602798 0.000000 3.624679 4.768590 3.295345 2.955942 4.882615 5.012080 4.612782 6.091362 2.526967 6.410568 1.402360 5.676287 3.577836 6.230754 0.000000 4.028582 3.609801 4.081206 5.458413 3.325422 4.639076 5.465091 2.519022 5.343375 1.401861 6.497802 5.664007 6.431192 2.426975 7.301275 0.000000 4.468994 5.612175 3.256248 4.561840 5.325601 5.647719 4.875501 6.633198 2.516243 6.383115 1.402412 5.416668 4.079899 5.883644 2.426244 7.075512 0.000000 5.475742 6.988895 5.256757 5.801880 4.566802 3.808793 2.424820 7.367789 6.085209 7.037372 5.565073 1.397584 2.799519 7.424257 5.888627 6.764022 5.273306 0.000000 4.750028 6.400195 4.601207 4.525290 4.583526 3.809707 2.422712 7.224925 4.969917 7.225598 4.013702 2.796417 1.397620 7.465979 3.907769 7.413782 3.885577 2.421113 0.000000 5.587331 7.199105 5.273675 5.638562 5.081980 4.312189 2.800221 7.825103 5.795066 7.604155 4.956739 2.422765 2.424451 7.845180 5.119552 7.563659 4.548390 1.398684 1.398474 0.000000 4.755320 4.305942 3.862587 6.154915 4.864254 6.264957 6.635948 3.803779 4.537282 2.424134 5.832127 6.828941 7.196520 1.397339 6.983368 2.798974 6.152273 7.548457 7.877396 8.043514 0.000000 4.845916 6.106001 4.529646 4.049197 5.891376 5.733520 5.059562 7.411165 3.808646 7.705512 2.424184 6.016323 3.781488 7.540602 1.397544 8.503044 2.796653 5.957640 3.690953 4.920683 8.202926 0.000000 5.031559 4.771315 4.681488 6.501578 4.298227 5.520762 6.069803 3.803154 5.861437 2.423812 6.971156 5.990953 7.045066 2.798298 7.955730 1.397714 7.303149 6.907411 7.833787 7.775746 2.422481 9.098606 0.000000 5.505526 6.784709 4.502240 5.334111 6.263196 6.296064 5.300094 7.862280 3.802757 7.683304 2.425923 5.772758 4.259242 7.257662 2.799340 8.310835 1.397812 5.351730 3.668003 4.324886 7.510129 2.421554 8.535451 0.000000 5.340317 5.052920 4.589012 6.806505 4.978081 6.272766 6.628080 4.305037 5.512653 2.799270 6.671555 6.570333 7.406501 2.422670 7.812916 2.423175 6.873525 7.302544 8.057386 8.013229 1.398868 8.960893 1.398684 8.157007 0.000000 5.666456 6.997449 5.025709 5.126619 6.516618 6.340654 5.392182 8.205493 4.307956 8.270475 2.801300 6.069066 4.125926 7.989415 2.424081 8.958740 2.422635 5.706153 3.573158 4.530825 8.435447 1.398708 9.362070 1.398622 9.116809 0.000000 3.620773 4.637434 4.578224 4.049483 2.107614 1.117163 2.171552 4.676732 5.849322 4.955488 6.057983 2.678124 3.396894 5.995770 6.127211 4.672163 6.667161 4.050806 4.556560 4.818698 6.677426 6.811668 5.526318 7.300510 6.474635 7.373063 0.000000 2.794635 3.988468 4.057140 2.611162 2.154402 1.119881 2.174376 4.531089 5.046161 5.174931 5.104792 3.391317 2.693569 6.062111 4.847599 5.367619 5.952109 4.555439 4.063642 4.824460 6.979648 5.524410 6.390898 6.513754 7.127575 6.328260 1.774742 0.000000 2.386966 3.238937 2.647906 3.599818 1.041937 2.104217 2.692821 3.184438 4.087844 2.894971 4.711592 3.098718 3.677904 3.674887 5.295036 2.783081 5.260336 4.266496 4.700106 4.945689 4.241097 6.283635 3.502964 6.254952 4.170707 6.715536 2.488436 3.028674 0.000000 3.537502 1.982163 4.200349 4.486582 4.019023 5.340995 6.479128 1.113194 4.947643 2.171655 6.278358 7.298094 7.011925 2.867348 6.702112 3.235532 7.349689 8.465537 8.217887 8.878288 4.174569 8.061545 4.433765 8.606996 4.811107 8.922505 5.700682 5.448079 4.295351 0.000000 2.952188 2.090855 3.997770 3.953097 2.711623 3.879304 5.181217 1.108432 5.121940 2.192432 6.209942 5.940980 5.945908 3.458674 6.538811 2.652483 7.217314 7.224101 7.225985 7.789073 4.614765 7.781252 4.047214 8.358900 4.849309 8.611972 4.037064 4.053986 3.092224 1.805234 0.000000 2.749471 2.976826 2.121617 2.938192 4.364072 5.257557 5.427358 4.212557 1.107401 4.456718 2.184138 6.425908 5.029228 3.994935 2.723308 5.645628 3.389086 6.995966 5.738651 6.691448 4.905213 4.085433 6.322850 4.556572 6.007494 4.834134 6.273172 5.282021 4.647495 4.570743 5.009958 0.000000 3.472448 3.872219 1.993048 4.131646 4.619502 5.595599 5.472450 4.723210 1.110953 4.363646 2.182463 6.127897 5.199632 3.554140 3.426293 5.342800 2.664847 6.499623 5.629923 6.270902 3.968238 4.578429 5.627253 4.042611 5.028079 4.824692 6.543450 5.953445 4.498331 5.224389 5.582989 1.800772 0.000000 4.840202 6.081944 4.994365 5.474790 3.389416 2.728509 2.164100 6.100355 6.207980 5.783445 6.175957 1.087787 3.413997 6.493368 6.561675 5.236569 6.253161 2.155849 3.884197 3.406924 6.698234 7.015318 5.496552 6.728406 6.239590 7.100740 2.476565 3.715700 2.997109 7.209499 5.742531 6.985101 6.637817 0.000000 3.198624 4.792889 3.669236 2.546338 3.437319 2.739947 2.171639 5.792175 4.072222 6.188963 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AuxInfo=1/0/N:20,25,26,18,19,21,23,22,24,12,13,14,16,15,17,6,8,9,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,26.4/rA:48P4OOO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s8;s9;s7;s7;s10;s11;s10;s11;s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s6;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.743179 0.000000 1.731041 2.790799 0.000000 1.592100 2.689766 2.859267 0.000000 1.721516 2.806443 2.565503 2.851279 0.000000 2.801581 3.683925 3.981104 3.354256 1.484187 0.000000 3.733101 4.979767 4.665898 3.903938 2.519824 1.527060 0.000000 2.805058 1.497299 3.316472 4.087470 3.245471 4.192078 5.612877 0.000000 2.782816 3.423271 1.504606 3.426819 4.014417 5.376617 6.019384 4.012644 0.000000 3.570517 2.501106 3.362394 4.875488 4.216043 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9.843992 10.552274 2.447792 7.948330 0.000000 6.020477 7.142933 4.707690 6.058366 6.886837 8.050906 8.024965 7.811787 3.843163 7.325383 2.457741 9.005576 7.311493 7.460764 2.830235 7.134755 1.414050 9.323854 7.697670 8.718492 7.415256 2.447807 7.093995 0.000000 5.859545 5.115073 4.933633 7.031004 6.620660 7.984863 9.122140 4.356881 4.451643 2.842089 5.675058 10.082826 9.445600 2.450099 6.902092 2.449308 5.889164 11.220526 10.647572 11.480191 1.416058 8.078905 1.414053 7.236266 0.000000 6.088640 7.339332 5.098955 5.768150 7.006865 7.989176 7.802137 8.233590 4.351231 7.962953 2.838477 8.821184 6.877600 8.091369 2.452016 7.963029 2.447819 9.016625 7.124329 8.232062 8.219479 1.415990 8.100466 1.413473 8.227712 0.000000 3.598048 4.138158 4.668284 4.351979 2.115481 1.106338 2.171869 4.295855 6.110399 5.566298 6.916520 2.634134 3.464066 6.766206 6.966539 5.859231 7.959714 4.046343 4.624521 4.860113 7.979215 8.038452 7.228470 8.917877 8.183403 8.954959 0.000000 2.778727 3.389194 4.299836 2.962489 2.096740 1.106552 2.171583 4.134111 5.539107 5.478095 6.250935 3.294092 2.839502 6.414958 6.029911 6.111372 7.481599 4.504493 4.177869 4.859342 7.705307 7.103097 7.458385 8.375001 8.166108 8.210082 1.779460 0.000000 2.351169 3.514504 2.480490 3.555072 1.023829 2.153781 2.780926 3.713111 3.981632 4.411191 4.686448 3.601594 3.407744 5.618655 5.024709 4.357853 5.542676 4.694733 4.542585 5.088416 6.562683 6.098318 5.525321 6.537318 6.526965 6.782230 2.581729 3.007642 0.000000 3.614650 2.038361 4.363745 4.674119 4.021540 4.691061 6.185167 1.103912 4.977368 2.179241 6.415102 7.160546 6.833705 2.825144 6.923335 3.324192 7.488654 8.516836 8.239213 8.993493 4.174341 8.329460 4.528582 8.808879 4.870664 9.180704 4.669874 4.446998 4.610533 0.000000 2.877211 2.136903 3.350861 4.319304 2.687849 3.581588 5.000450 1.106921 4.374640 2.181892 5.736668 5.851312 5.780740 3.468783 6.340452 2.657975 6.699614 7.191844 7.129753 7.749558 4.638063 7.697100 4.068894 8.000286 4.879409 8.439393 3.499463 3.757344 3.029688 1.802620 0.000000 2.759623 2.979802 2.134970 3.156370 4.293268 5.546502 6.325900 3.761112 1.106843 3.428959 2.179854 7.607590 6.083642 3.378500 2.814128 4.002291 3.331069 8.524473 7.193123 8.343901 3.916230 4.163314 4.472902 4.532630 4.435808 4.866259 6.294202 5.492576 4.506267 4.566249 4.369706 0.000000 3.539533 3.886673 2.071521 4.428628 4.559193 6.006411 6.732266 4.087296 1.102106 3.309328 2.179631 7.826417 6.652160 3.528003 3.466299 3.195142 2.650977 8.719722 7.679259 8.655339 3.641210 4.629965 3.326734 4.060884 3.549264 4.870028 6.604345 6.260068 4.383346 5.067271 4.435201 1.796319 0.000000 5.407297 6.348621 6.168297 5.919071 3.805625 2.757719 2.179177 6.546604 7.641465 7.672749 8.116131 1.097783 3.442226 8.933222 8.037948 7.709311 8.973736 2.179742 3.919474 3.441755 10.048376 8.827918 8.979975 9.692749 10.073012 9.627172 2.371967 3.547910 3.783308 7.009688 5.666391 8.037357 8.153926 0.000000 3.155872 4.661151 4.098574 2.511884 3.020529 2.750139 2.178533 5.759986 5.068214 6.696516 5.074880 3.439049 1.097680 7.477007 4.403003 7.147278 6.198662 3.927645 2.184461 3.450439 8.541815 5.070756 8.260403 6.693656 8.900263 6.201662 3.816208 2.755265 3.441119 6.395233 5.527197 5.240075 6.016365 4.345151 0.000000 4.392837 2.950337 4.530645 5.134366 5.562760 6.585892 7.899768 2.738503 4.251748 2.176577 5.632143 9.076372 8.153406 1.096309 6.282640 3.435350 6.560612 10.306800 9.499648 10.497696 2.180045 7.635122 3.921783 7.868376 3.444908 8.340886 6.891096 6.304223 6.015426 2.722108 3.813863 3.509573 4.150289 9.146493 7.435505 0.000000 3.201034 4.370535 3.097526 2.441545 4.511403 5.343125 5.506224 5.599415 2.746081 5.791401 2.179696 6.817347 4.687790 5.972220 1.097371 6.299220 3.440579 7.371294 5.458220 6.782443 6.622428 2.182806 6.926286 3.927505 7.076662 3.448676 6.374608 5.238282 4.756226 6.376241 5.929167 2.707362 3.814837 7.569294 3.706501 5.922713 0.000000 4.141025 3.825035 3.462920 5.706044 4.013416 5.265037 6.382075 2.755582 4.146579 2.177497 5.457895 7.080764 7.053868 3.437983 6.505778 1.096533 5.950952 8.269983 8.242701 8.793799 3.920198 7.761657 2.178271 7.308045 3.441658 8.115655 5.216753 5.748969 3.724903 3.592592 2.400596 4.526443 3.637644 6.895797 6.838099 4.340854 6.496269 0.000000 5.309072 6.103177 3.686725 5.872390 6.123423 7.503054 7.820914 6.411305 2.744865 5.647097 2.178765 8.789414 7.471220 5.815807 3.442473 5.238888 1.097272 9.379899 8.154595 9.089369 5.605899 3.919756 5.011041 2.179339 5.205542 3.441470 8.193640 7.899171 5.699345 7.429796 6.602012 3.602057 2.392941 9.262443 6.902433 6.435814 4.345861 5.481523 0.000000 7.085989 8.349969 7.663937 7.250501 5.680447 4.734706 3.449809 8.758511 9.021180 9.790171 9.108080 2.180173 3.925913 11.002908 8.803003 9.752854 9.810720 1.095933 3.441827 2.179599 12.048385 9.238718 10.921586 10.208256 12.015285 9.938939 4.727166 5.413934 5.510342 9.316872 7.942228 9.526883 9.624235 2.508108 5.023568 11.220031 8.436310 8.937291 10.233964 0.000000 5.561655 7.152262 6.124072 4.880655 5.187601 4.728890 3.445360 8.189249 6.978396 9.048232 6.546010 3.917531 2.174244 9.860007 5.679661 9.318489 7.359880 3.440154 1.095841 2.180713 10.827074 5.754289 10.342054 7.421312 11.054437 6.674584 5.592692 4.928671 5.282379 8.865636 7.845714 7.323725 7.897780 5.015308 2.512883 9.877158 5.252993 8.896480 8.162366 4.347884 0.000000 7.149584 8.673378 7.649911 6.856281 6.207910 5.463275 3.936215 9.429206 8.751727 10.365746 8.454957 3.442550 3.445312 11.396531 7.832302 10.436428 9.116227 2.179852 2.183036 1.095946 12.385690 7.934356 11.512875 9.208162 12.443773 8.644203 5.935651 5.934379 6.100171 10.081762 8.825768 9.238221 9.520351 4.347958 4.356052 11.530309 7.506774 9.786109 9.756786 2.512414 2.513405 0.000000 6.197747 5.129934 5.665737 7.005751 7.349719 8.594879 9.803930 4.718181 4.908725 3.448877 6.085428 10.937759 9.982717 2.176539 7.052103 3.919496 6.535960 12.102202 11.242398 12.242736 1.095762 8.236493 3.441198 7.801521 2.180935 8.570761 8.906423 8.496166 7.529556 4.917101 5.603607 4.399618 4.328346 11.016314 9.258538 2.510167 7.053628 5.015951 6.104867 12.994304 11.544856 13.226236 0.000000 5.570051 6.872865 5.209404 4.713862 6.581312 7.257248 6.967568 8.062705 4.717317 8.147295 3.444863 8.091832 5.820918 8.278262 2.174024 8.469278 3.918308 8.239215 6.021732 7.298689 8.715628 1.095823 8.904958 3.440902 9.023759 2.180656 8.328271 7.250543 6.630713 8.877474 8.311756 4.903087 5.596134 9.009618 5.004601 8.276262 2.510908 8.611231 5.015575 9.239680 5.404133 7.706354 9.048840 0.000000 6.026057 5.680490 4.860981 7.440922 6.260184 7.629635 8.628627 4.726480 4.828347 3.448951 5.936590 9.347393 9.110008 3.921265 7.263220 2.178655 5.937084 10.422365 10.206187 10.819452 3.442164 8.366393 1.095765 7.249683 2.180153 8.365090 7.681617 8.092911 5.864211 5.444459 4.751931 5.256844 3.850851 9.230330 8.790592 5.017537 7.552049 2.506279 5.102460 11.082197 10.723108 11.739399 4.348602 9.368366 0.000000 6.998007 8.086872 5.580281 7.125228 7.774093 8.965825 8.908454 8.646266 4.719251 8.045681 3.448939 9.808089 8.228520 8.167760 3.926092 7.712593 2.179323 10.073168 8.540636 9.478386 7.972692 3.442238 7.512027 1.095859 7.646121 2.179849 9.788636 9.354822 7.334627 9.662166 8.803330 5.451913 4.744471 10.469119 7.677906 8.653110 5.023351 7.872236 2.508420 10.902053 8.259757 9.908610 8.333416 4.348193 7.533320 0.000000 6.855049 6.177639 5.805631 7.979433 7.629795 9.021041 10.111326 5.452720 5.173024 3.937934 6.232568 11.055862 10.393123 3.443090 7.512799 3.443212 6.233870 12.156115 11.552806 12.386719 2.182440 8.588559 2.181011 7.498663 1.095849 8.586042 9.228744 9.228076 7.473983 5.945428 5.955603 5.202605 4.191605 11.055551 9.839601 4.350758 7.798053 4.347679 5.440821 12.939351 11.921272 13.322534 2.513296 9.570917 2.513449 7.772780 0.000000 7.102369 8.393835 6.161384 6.683780 7.962861 8.867613 8.549961 9.316157 5.447234 9.058677 3.934491 9.506188 7.534911 9.172978 3.444545 9.039490 3.441719 9.563794 7.605795 8.671598 9.268799 2.182762 9.143959 2.179883 9.258074 1.096015 9.849092 9.091716 7.720199 10.259138 9.504422 5.941165 5.945973 10.361591 6.905163 9.406871 4.354166 9.171430 4.347525 10.451059 7.037374 8.960942 9.582666 2.513308 9.365240 2.512066 9.565566 0.000000 0.2195610 0.1258682 0.0902188 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= 304 304 304 304 304 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 20910 NPrTT= 105722 LenC2= 17389 LenP2D= 52058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.03D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1432.95957663237 -1432.95153688213 0.008039750240 -1433.30036725525 -0.348830373116 -1432.10718749290 1.193179762349 -1433.44684126869 -1.339653775792 -1433.53852747400 -0.091686205304 -1433.54005671202 -0.001529238021 -1433.54028600946 -0.000229297437 -1433.54034466355 -0.000058654090 -1433.54043003067 -0.000085367128 -1433.54043606014 -0.000006029467 -1433.54043446807 0.000001592068 -1433.54043960505 -0.000005136983 -1433.54043978682 -0.000000181763 -1433.54043979127 -0.000000004448 -1433.54043979177 -0.000000000500 -1433.54043979186 -0.000000000091 -1433.54043979181 0.000000000046 -1433.54043979 18 1.428522102838e+03 -8.476428921932e+03 3.054632491005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03894433e-01 6.29563030e-01 -1.26889254e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 15 8 8 8 7 6 6 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 -0.026022243 0.065893551 -0.064890977 0.006722757 0.012681071 0.025716442 0.006737044 0.005063653 -0.025168305 -0.007373709 -0.094868534 0.069796428 0.000049008 -0.005774580 -0.005875870 -0.023259529 -0.001942475 0.005406552 -0.007464943 0.005657043 0.007885830 -0.005491595 0.022904081 0.014318857 0.025371892 0.003544919 -0.005899900 -0.007838944 -0.000203813 0.008008288 0.005211667 0.010288610 0.004498097 -0.002367709 0.002634462 -0.002524438 0.003388265 -0.004079894 0.009415674 0.006128567 -0.000001992 0.003704248 -0.002773594 0.000332222 0.013011464 -0.005930403 -0.000288261 0.001026432 0.002218131 0.003070575 -0.004027778 -0.001613673 0.001598993 -0.010694726 0.006333323 -0.008226212 0.003368804 0.003679238 -0.006048062 -0.006173121 0.009640470 0.000439971 0.000932605 -0.002853586 -0.006355076 0.006604480 -0.006240158 0.003433849 -0.008603777 0.003874457 -0.002054719 -0.009271586 0.002791224 0.003881222 -0.009653885 0.002334801 -0.009824879 -0.002008877 0.006225200 -0.000810629 0.000262277 0.006301030 0.007232579 -0.006359708 0.001174246 -0.000485754 0.011899227 -0.004189000 0.000812691 -0.004800776 0.001942986 0.001844563 -0.003532130 -0.001857857 -0.000888321 0.000545139 0.002050952 -0.005639906 0.004365568 -0.004907137 0.004588931 -0.001451566 -0.001177199 0.000951085 0.000115819 0.002036843 -0.000906924 0.002645667 0.002111546 0.000546062 -0.001761433 -0.004479904 -0.000785778 0.001739801 0.001983110 0.004173478 -0.002662352 -0.001252013 0.000232311 -0.005409298 0.001242861 -0.002196354 0.000767185 0.002061049 -0.003627107 -0.003753133 0.004775377 0.000666896 -0.000843586 -0.001180708 -0.003434540 0.003251148 -0.003122357 0.001312872 -0.003751780 0.002372822 -0.001632064 -0.004614390 0.001559858 0.001722639 -0.004385059 0.001077534 -0.005432455 -0.001167583 0.094868534 0.014296307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1433.57944665611 -1433.57948614520 -0.000039489098 -1433.57948573044 0.000000414759 -1433.57948631709 -0.000000586648 -1433.57948634563 -0.000000028534 -1433.57948635924 -0.000000013618 -1433.57948635984 -0.000000000593 -1433.57948635988 -0.000000000043 -1433.57948635991 -0.000000000032 -1433.57948636 9 1.426866769132e+03 -8.120945583464e+03 2.877838858395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -76.504366 -18.789829 -18.787489 -18.739464 -14.017955 -9.961023 -9.957178 -9.945743 -9.923572 -9.916980 -9.916561 -9.916265 -9.915844 -9.913946 -9.913871 -9.912552 -9.906680 -9.906133 -9.905963 -9.905371 -9.905085 -9.905046 -9.903383 -9.902631 -9.898507 -9.897975 -6.473648 -4.690618 -4.689469 -4.689217 -0.963284 -0.923357 -0.876652 -0.833577 -0.786369 -0.774933 -0.772489 -0.707077 -0.700278 -0.690078 -0.683684 -0.671769 -0.671240 -0.637006 -0.624593 -0.609732 -0.558107 -0.550760 -0.544789 -0.543908 -0.534505 -0.528629 -0.520515 -0.479375 -0.473543 -0.460322 -0.459142 -0.451724 -0.432223 -0.422440 -0.420682 -0.413045 -0.412288 -0.407235 -0.399380 -0.393337 -0.385095 -0.381264 -0.376586 -0.373262 -0.372624 -0.371169 -0.367059 -0.358336 -0.347272 -0.330261 -0.328592 -0.321238 -0.319394 -0.314467 -0.309833 -0.305475 -0.304639 -0.298585 -0.294041 -0.288336 -0.263655 -0.254432 -0.248527 -0.236882 -0.234348 -0.228616 -0.225492 -0.224698 -0.223648 -0.219672 -0.210048 -0.061464 -0.051181 -0.047141 -0.040325 -0.035959 -0.034613 -0.026448 0.015018 0.041018 0.064138 0.073901 0.083350 0.085016 0.094129 0.096477 0.101425 0.102927 0.104822 0.111664 0.117248 0.121574 0.123694 0.128645 0.131257 0.134397 0.135477 0.138256 0.141814 0.143612 0.149646 0.154388 0.157470 0.159704 0.166805 0.169143 0.174482 0.179172 0.179996 0.186865 0.193073 0.198463 0.213569 0.220356 0.226036 0.231874 0.233906 0.242433 0.252830 0.258129 0.264266 0.271938 0.272902 0.278775 0.280174 0.287571 0.290156 0.297045 0.298910 0.301434 0.304590 0.319632 0.324638 0.327815 0.334316 0.338178 0.340887 0.344155 0.347343 0.351257 0.354515 0.357049 0.360367 0.364378 0.367318 0.368335 0.370664 0.374062 0.382161 0.384670 0.386662 0.392443 0.396781 0.401892 0.405660 0.409105 0.410788 0.412811 0.416326 0.424452 0.426256 0.431677 0.431948 0.439737 0.444490 0.452990 0.464718 0.468827 0.472145 0.479128 0.482757 0.487990 0.491615 0.500021 0.500966 0.503737 0.526466 0.543791 0.552517 0.585723 0.597566 0.600647 0.605417 0.605789 0.616419 0.618889 0.621414 0.626807 0.634493 0.644433 0.650523 0.662141 0.667744 0.671095 0.679292 0.691408 0.701230 0.718876 0.722809 0.738047 0.749814 0.753713 0.781290 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74224 1.22733 0.95399 1.02692 1.03842 0.22347 1.82869 1.83031 1.82989 0.16588 0.16482 0.16534 0.54421 0.56924 0.56291 0.32418 0.24010 0.16827 1.13250 0.85928 0.94464 0.94770 1.28812 0.95359 1.13889 0.51889 0.26651 0.42399 1.13246 0.85934 0.93806 0.96351 0.95922 1.30443 1.12586 0.27482 0.53041 0.44773 1.13270 0.85906 0.96325 1.01313 1.17578 1.04234 1.09965 0.49461 0.40651 0.42932 1.15919 0.83127 0.80363 0.81672 0.95060 1.19804 0.94827 0.24016 0.53594 0.26350 1.17431 0.81420 0.72826 0.70168 0.79193 0.88156 0.96353 0.10250 0.12300 0.23178 1.17442 0.81402 0.75770 0.38018 0.84550 0.88720 0.84614 -0.01011 -0.14465 -0.02886 1.17440 0.81404 0.74102 0.71816 0.92132 0.73879 0.93043 0.13515 0.06770 0.22023 1.17442 0.81403 0.74132 0.72608 0.71182 0.93985 0.93364 0.05490 0.15188 0.20809 1.17440 0.81402 0.76019 0.36607 0.86723 0.80096 0.91871 -0.08470 0.13778 -0.22561 1.17439 0.81401 0.75864 0.37328 0.86411 0.88901 0.83503 -0.06124 -0.17544 0.01419 1.17441 0.81407 0.75264 0.54795 0.84188 0.91915 0.84732 0.20671 0.15842 0.16869 1.17440 0.81402 0.75337 0.57532 0.84425 0.90221 0.86309 0.20026 0.01842 0.21942 1.17440 0.81405 0.75380 0.55537 0.87989 0.78849 0.93982 0.07906 0.18313 0.18463 1.17440 0.81400 0.75406 0.58104 0.88710 0.89555 0.82563 0.20867 0.01893 0.21513 1.17441 0.81404 0.75448 0.54772 0.88297 0.79670 0.92536 0.16338 0.20149 0.13141 1.17441 0.81405 0.75420 0.54701 0.86515 0.91715 0.82341 0.12897 0.19126 0.20803 1.17442 0.81417 0.75605 0.51671 0.84220 0.90302 0.85768 0.17671 -0.01361 0.19177 1.17442 0.81414 0.75666 0.52043 0.83716 0.92158 0.84343 0.16355 0.08760 0.10609 1.17443 0.81418 0.75621 0.52960 0.82971 0.92500 0.84547 0.11031 0.13528 0.11762 1.17442 0.81416 0.75598 0.52191 0.88458 0.79148 0.92708 0.09908 0.19688 0.05720 1.17442 0.81414 0.75640 0.52047 0.85902 0.91987 0.82457 0.06069 0.13122 0.17065 1.17442 0.81416 0.75571 0.52409 0.87515 0.79146 0.93694 0.05198 0.18850 0.11878 1.17442 0.81416 0.75596 0.51671 0.87581 0.89702 0.83112 0.17944 -0.01590 0.19353 1.17443 0.81417 0.75612 0.53584 0.89434 0.79383 0.91087 0.16209 0.22335 -0.02673 1.17443 0.81417 0.75684 0.52785 0.86581 0.91472 0.81809 0.11593 0.11354 0.13281 0.51495 0.25420 0.50997 0.23788 0.48382 0.15948 0.51163 0.25539 0.51100 0.26253 0.51164 0.25161 0.51378 0.24610 0.51631 0.25527 0.50873 0.20915 0.51421 0.23373 0.50836 0.20109 0.51564 0.25194 0.51611 0.25337 0.51620 0.25853 0.51581 0.25622 0.51595 0.25594 0.51555 0.25363 0.51587 0.25609 0.51561 0.25427 0.51618 0.25842 0.51552 0.25269 0.51601 0.25632 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 P O O O N C C 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 1.393779 -0.474101 -0.535836 -0.616358 -0.747340 -0.512741 0.478465 -0.461220 -0.456029 0.470956 0.514011 -0.431235 -0.364744 -0.352647 -0.374513 -0.391964 -0.423643 -0.219116 -0.225060 -0.237805 -0.222755 -0.231460 -0.231198 -0.222267 -0.238309 -0.234198 0.230856 0.252148 0.356700 0.232978 0.226475 0.236750 0.240120 0.228416 0.282124 0.252061 0.290551 0.232419 0.230513 0.225275 0.227973 0.228110 0.230824 0.228042 0.230125 0.225401 0.231799 0.227672 0.00000 2.05733044e-01 9.66888123e-01 -1.25365366e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5229 2.4576 -3.1865 4.0579 -144.3406 -144.8912 -161.1273 0.7079 6.1609 3.2393 5.7791 5.2285 -11.0076 0.7079 6.1609 3.2393 50.6385 -67.9518 -26.8653 56.7096 19.6728 -55.5212 9.2731 20.6424 -6.6792 -16.7496 -6775.1739 -7845.3313 -1486.7151 -1112.8811 -556.1796 -870.6902 -602.6505 -483.8567 -653.5191 -2271.8520 -1300.3168 -1467.9518 -100.5448 -77.6777 -247.4638 0 -1433.5794864 4.896E-9 8.988E-6 4.2966156,3.8872574,-8.1838729,0.5262991,4.5805112,2.4083721 C01 [X(C21H22N1O3P1)] 0.205733 0.9668881 -1.2536537 @ -0.000000396 -0.000013012 -0.000021866 0.000007919 0.000037536 0.000014780 -0.000019280 0.000012418 -0.000015099 -0.000008228 0.000000811 0.000006213 0.000016482 0.000011666 0.000003992 -0.000005900 -0.000010054 0.000006904 -0.000012719 -0.000006265 -0.000006790 0.000009431 -0.000056032 0.000020291 0.000015488 -0.000004850 0.000008767 0.000010676 0.000008469 -0.000006722 -0.000018609 -0.000015040 0.000021944 0.000002494 0.000001796 0.000000236 0.000003950 -0.000002741 0.000002992 0.000001934 0.000004529 0.000000664 0.000005012 0.000007502 -0.000010861 -0.000008466 0.000003910 0.000010131 0.000010388 -0.000003865 -0.000009620 -0.000001837 0.000002527 -0.000000366 -0.000005169 0.000003507 -0.000005261 -0.000000226 0.000002133 0.000002339 -0.000005247 -0.000014305 0.000000441 0.000012340 -0.000001738 -0.000013539 0.000012576 0.000006113 -0.000000074 -0.000002244 0.000008625 -0.000007406 -0.000007205 0.000001084 -0.000001270 -0.000007242 -0.000004664 0.000001685 0.000003201 0.000001734 0.000003401 -0.000001629 -0.000000451 -0.000000365 -0.000003332 -0.000000298 -0.000000909 -0.000000557 0.000004255 -0.000001723 -0.000000314 0.000005682 0.000000008 0.000007602 -0.000002234 0.000000775 -0.000003443 0.000003404 -0.000001628 -0.000002913 0.000000073 0.000003661 -0.000001722 0.000000214 -0.000001496 0.000005750 -0.000000983 0.000004914 -0.000000764 0.000002378 -0.000002914 0.000003069 -0.000000446 0.000005263 -0.000001709 0.000000443 -0.000002295 -0.000000996 0.000002741 0.000002081 -0.000001188 0.000001229 -0.000004134 -0.000000667 0.000003039 -0.000002332 0.000002045 -0.000001567 0.000001913 -0.000000083 0.000000162 -0.000004343 -0.000002909 0.000000517 0.000003599 -0.000002818 0.000000597 -0.000004540 -0.000001069 -0.000001811 0.000004680 -0.000001476 0.000001264 -0.000006122 345.20336099999975 AuxInfo=1/0/N:20,25,26,18,19,21,23,22,24,12,13,14,16,15,17,6,8,9,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,26.4/rA:48P4OOO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s8;s9;s7;s7;s10;s11;s10;s11;s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s6;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000275759 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H22NO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.20336099999975 0 1 AuxInfo=1/0/N:20,25,26,18,19,21,23,22,24,12,13,14,16,15,17,6,8,9,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,26.4/rA:48P4OOO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s8;s9;s7;s7;s10;s11;s10;s11;s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s6;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1706.inp" -scrdir="/scratch/" chk=000275759-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 000275759 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 31 16 16 16 14 12 12 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 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 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| 0.000236 0.000056 0.099630 0.025006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.531433e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2382.6604374291 312 724 312 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.20336099999975 AuxInfo=1/0/N:20,25,26,18,19,21,23,22,24,12,13,14,16,15,17,6,8,9,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,26.4/rA:48P4OOO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s8;s9;s7;s7;s10;s11;s10;s11;s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s6;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.743178 0.000000 1.731041 2.790800 0.000000 1.592100 2.689766 2.859267 0.000000 1.721515 2.806443 2.565503 2.851278 0.000000 2.801581 3.683926 3.981104 3.354256 1.484187 0.000000 3.733101 4.979767 4.665898 3.903938 2.519824 1.527060 0.000000 2.805057 1.497299 3.316472 4.087469 3.245471 4.192078 5.612878 0.000000 2.782817 3.423271 1.504607 3.426819 4.014417 5.376617 6.019384 4.012643 0.000000 3.570516 2.501106 3.362394 4.875488 4.216043 5.412431 6.718044 1.514812 3.615078 0.000000 3.689041 4.696744 2.488661 3.860273 4.818427 6.054930 6.355628 5.455027 1.512808 5.125959 0.000000 5.029574 6.194216 5.797018 5.317297 3.590495 2.555774 1.416261 6.621223 7.207086 7.718864 7.516820 0.000000 3.804966 5.287415 4.656365 3.482259 3.147551 2.556056 1.420007 6.200772 5.794168 7.193799 5.826665 2.447094 0.000000 4.333770 3.097455 4.119279 5.336717 5.340378 6.511574 7.800450 2.542864 3.870264 1.419097 5.316677 8.904445 8.118377 0.000000 3.802722 4.995852 3.171067 3.387697 4.991057 5.974173 6.071267 6.049968 2.544975 6.008991 1.420030 7.294118 5.269401 6.177911 0.000000 4.190084 3.593325 3.487130 5.652800 4.488279 5.792738 6.972265 2.549321 3.806280 1.416376 5.214613 7.816626 7.514571 2.443887 6.307394 0.000000 4.951993 5.928332 3.502534 5.245351 5.873125 7.157680 7.357994 6.484425 2.541317 5.928186 1.416659 8.391650 6.837392 6.092362 2.448320 5.731072 0.000000 6.094812 7.414916 6.730661 6.179399 4.789291 3.859309 2.458928 7.934394 8.058779 8.970120 8.134983 1.415060 2.829983 10.128830 7.778694 9.014143 8.906827 0.000000 5.125846 6.671100 5.772777 4.689242 4.461343 3.853675 2.454215 7.582294 6.820401 8.517983 6.601342 2.821695 1.411420 9.440822 5.918529 8.749218 7.457614 2.447042 0.000000 6.136492 7.620926 6.721685 5.920997 5.144354 4.367330 2.840270 8.355608 7.889906 9.326763 7.728283 2.448349 2.452879 10.370777 7.171209 9.434871 8.481631 1.413031 1.416246 0.000000 5.431420 4.414482 4.841345 6.419951 6.439465 7.715160 8.930871 3.843160 4.280260 2.457767 5.585023 10.009704 9.192752 1.411739 6.623168 2.823737 6.071653 11.187421 10.458667 11.392737 0.000000 5.111679 6.385769 4.460716 4.541104 6.146120 7.014149 6.858828 7.450605 3.840474 7.386766 2.453505 7.987257 5.866005 7.527417 1.411070 7.601022 2.822486 8.247586 6.213124 7.444752 7.870307 0.000000 5.323020 4.780129 4.322339 6.691351 5.756441 7.122426 8.221357 3.849908 4.229739 2.458593 5.495327 9.058754 8.669175 2.825505 6.751685 1.414130 5.715925 10.192643 9.843993 10.552275 2.447792 7.948331 0.000000 6.020477 7.142933 4.707690 6.058366 6.886837 8.050907 8.024965 7.811786 3.843163 7.325383 2.457741 9.005576 7.311493 7.460764 2.830235 7.134755 1.414050 9.323854 7.697670 8.718492 7.415256 2.447807 7.093995 0.000000 5.859545 5.115073 4.933633 7.031005 6.620660 7.984864 9.122141 4.356881 4.451643 2.842088 5.675058 10.082826 9.445600 2.450099 6.902093 2.449308 5.889165 11.220526 10.647572 11.480192 1.416058 8.078906 1.414052 7.236267 0.000000 6.088641 7.339333 5.098956 5.768151 7.006865 7.989177 7.802138 8.233590 4.351232 7.962954 2.838478 8.821185 6.877600 8.091370 2.452016 7.963029 2.447819 9.016625 7.124329 8.232063 8.219480 1.415990 8.100467 1.413474 8.227713 0.000000 3.598047 4.138157 4.668284 4.351978 2.115481 1.106337 2.171869 4.295855 6.110399 5.566298 6.916520 2.634134 3.464066 6.766206 6.966539 5.859230 7.959713 4.046344 4.624522 4.860114 7.979214 8.038452 7.228470 8.917877 8.183403 8.954959 0.000000 2.778727 3.389194 4.299836 2.962489 2.096740 1.106551 2.171583 4.134111 5.539108 5.478095 6.250936 3.294091 2.839502 6.414959 6.029912 6.111372 7.481599 4.504493 4.177869 4.859342 7.705307 7.103098 7.458386 8.375001 8.166108 8.210083 1.779459 0.000000 2.351169 3.514504 2.480490 3.555072 1.023829 2.153782 2.780927 3.713111 3.981633 4.411191 4.686449 3.601593 3.407744 5.618655 5.024710 4.357853 5.542676 4.694733 4.542585 5.088417 6.562683 6.098318 5.525321 6.537318 6.526965 6.782231 2.581729 3.007642 0.000000 3.614649 2.038361 4.363745 4.674118 4.021540 4.691062 6.185167 1.103912 4.977368 2.179241 6.415101 7.160546 6.833705 2.825144 6.923335 3.324192 7.488654 8.516836 8.239213 8.993494 4.174341 8.329460 4.528582 8.808879 4.870664 9.180705 4.669874 4.446998 4.610533 0.000000 2.877210 2.136903 3.350861 4.319303 2.687849 3.581588 5.000450 1.106921 4.374640 2.181892 5.736667 5.851312 5.780740 3.468784 6.340452 2.657974 6.699614 7.191844 7.129753 7.749558 4.638063 7.697101 4.068895 8.000285 4.879408 8.439393 3.499462 3.757344 3.029688 1.802620 0.000000 2.759624 2.979803 2.134971 3.156371 4.293268 5.546503 6.325900 3.761112 1.106843 3.428960 2.179853 7.607591 6.083642 3.378500 2.814128 4.002291 3.331069 8.524473 7.193123 8.343901 3.916230 4.163314 4.472903 4.532629 4.435808 4.866259 6.294202 5.492577 4.506268 4.566249 4.369707 0.000000 3.539534 3.886673 2.071521 4.428628 4.559192 6.006412 6.732266 4.087295 1.102106 3.309328 2.179631 7.826417 6.652160 3.528003 3.466299 3.195142 2.650977 8.719722 7.679259 8.655339 3.641211 4.629965 3.326734 4.060884 3.549265 4.870029 6.604344 6.260068 4.383346 5.067271 4.435201 1.796319 0.000000 5.407297 6.348621 6.168297 5.919071 3.805625 2.757718 2.179177 6.546603 7.641465 7.672748 8.116131 1.097783 3.442226 8.933222 8.037948 7.709310 8.973735 2.179743 3.919475 3.441756 10.048376 8.827918 8.979975 9.692749 10.073012 9.627172 2.371967 3.547910 3.783308 7.009687 5.666390 8.037357 8.153925 0.000000 3.155872 4.661151 4.098574 2.511884 3.020529 2.750139 2.178533 5.759985 5.068214 6.696516 5.074880 3.439049 1.097681 7.477007 4.403003 7.147277 6.198662 3.927645 2.184462 3.450439 8.541815 5.070757 8.260404 6.693656 8.900263 6.201662 3.816208 2.755266 3.441119 6.395233 5.527197 5.240075 6.016365 4.345151 0.000000 4.392836 2.950337 4.530645 5.134365 5.562760 6.585892 7.899768 2.738503 4.251748 2.176577 5.632143 9.076372 8.153406 1.096308 6.282640 3.435350 6.560612 10.306799 9.499648 10.497696 2.180046 7.635122 3.921783 7.868375 3.444908 8.340886 6.891095 6.304223 6.015426 2.722108 3.813862 3.509573 4.150289 9.146493 7.435505 0.000000 3.201035 4.370535 3.097527 2.441546 4.511403 5.343126 5.506224 5.599415 2.746082 5.791401 2.179696 6.817347 4.687790 5.972220 1.097371 6.299220 3.440579 7.371294 5.458220 6.782444 6.622428 2.182806 6.926286 3.927505 7.076663 3.448676 6.374608 5.238283 4.756226 6.376241 5.929167 2.707362 3.814837 7.569294 3.706501 5.922712 0.000000 4.141025 3.825035 3.462920 5.706044 4.013417 5.265037 6.382076 2.755582 4.146579 2.177497 5.457895 7.080764 7.053868 3.437984 6.505778 1.096533 5.950952 8.269983 8.242701 8.793800 3.920198 7.761658 2.178271 7.308045 3.441658 8.115656 5.216752 5.748969 3.724903 3.592591 2.400596 4.526443 3.637644 6.895797 6.838099 4.340854 6.496270 0.000000 5.309072 6.103177 3.686725 5.872389 6.123422 7.503054 7.820914 6.411304 2.744864 5.647097 2.178765 8.789414 7.471220 5.815807 3.442473 5.238888 1.097272 9.379899 8.154594 9.089369 5.605899 3.919755 5.011042 2.179339 5.205543 3.441470 8.193639 7.899171 5.699344 7.429795 6.602011 3.602056 2.392941 9.262442 6.902432 6.435814 4.345860 5.481523 0.000000 7.085989 8.349969 7.663937 7.250501 5.680447 4.734706 3.449809 8.758511 9.021180 9.790172 9.108080 2.180173 3.925913 11.002909 8.803003 9.752854 9.810720 1.095934 3.441828 2.179600 12.048385 9.238718 10.921586 10.208256 12.015286 9.938940 4.727167 5.413934 5.510343 9.316873 7.942229 9.526884 9.624235 2.508109 5.023568 11.220031 8.436311 8.937291 10.233964 0.000000 5.561656 7.152263 6.124073 4.880656 5.187601 4.728891 3.445360 8.189250 6.978397 9.048232 6.546011 3.917531 2.174244 9.860008 5.679661 9.318489 7.359880 3.440154 1.095841 2.180713 10.827074 5.754289 10.342055 7.421313 11.054438 6.674585 5.592693 4.928671 5.282380 8.865637 7.845714 7.323725 7.897780 5.015309 2.512883 9.877158 5.252994 8.896480 8.162366 4.347884 0.000000 7.149585 8.673378 7.649911 6.856282 6.207910 5.463275 3.936215 9.429207 8.751728 10.365747 8.454958 3.442550 3.445312 11.396532 7.832302 10.436427 9.116227 2.179852 2.183037 1.095946 12.385691 7.934357 11.512876 9.208163 12.443774 8.644204 5.935651 5.934379 6.100172 10.081762 8.825768 9.238222 9.520351 4.347959 4.356053 11.530309 7.506774 9.786109 9.756786 2.512414 2.513405 0.000000 6.197747 5.129934 5.665738 7.005751 7.349719 8.594879 9.803931 4.718181 4.908725 3.448877 6.085428 10.937759 9.982718 2.176538 7.052104 3.919497 6.535960 12.102202 11.242398 12.242736 1.095762 8.236493 3.441198 7.801521 2.180935 8.570762 8.906422 8.496166 7.529556 4.917100 5.603606 4.399618 4.328347 11.016314 9.258537 2.510167 7.053628 5.015951 6.104867 12.994304 11.544857 13.226236 0.000000 5.570051 6.872864 5.209404 4.713862 6.581311 7.257248 6.967568 8.062705 4.717317 8.147295 3.444863 8.091832 5.820918 8.278262 2.174023 8.469278 3.918307 8.239215 6.021732 7.298689 8.715628 1.095823 8.904958 3.440903 9.023759 2.180657 8.328270 7.250543 6.630713 8.877474 8.311755 4.903087 5.596133 9.009618 5.004600 8.276261 2.510907 8.611231 5.015574 9.239680 5.404133 7.706354 9.048840 0.000000 6.026057 5.680490 4.860981 7.440922 6.260184 7.629635 8.628627 4.726480 4.828346 3.448950 5.936590 9.347393 9.110008 3.921265 7.263220 2.178655 5.937084 10.422365 10.206187 10.819452 3.442164 8.366393 1.095765 7.249683 2.180154 8.365091 7.681616 8.092911 5.864210 5.444458 4.751930 5.256844 3.850851 9.230329 8.790592 5.017537 7.552049 2.506278 5.102460 11.082197 10.723108 11.739399 4.348602 9.368366 0.000000 6.998007 8.086872 5.580282 7.125228 7.774093 8.965825 8.908455 8.646265 4.719251 8.045681 3.448939 9.808089 8.228520 8.167760 3.926092 7.712593 2.179323 10.073169 8.540635 9.478386 7.972693 3.442237 7.512027 1.095859 7.646122 2.179849 9.788636 9.354823 7.334628 9.662165 8.803330 5.451912 4.744471 10.469119 7.677906 8.653110 5.023351 7.872237 2.508420 10.902054 8.259757 9.908611 8.333417 4.348193 7.533321 0.000000 6.855049 6.177640 5.805631 7.979433 7.629795 9.021042 10.111327 5.452720 5.173024 3.937934 6.232568 11.055863 10.393123 3.443090 7.512799 3.443213 6.233870 12.156115 11.552807 12.386720 2.182441 8.588559 2.181011 7.498663 1.095850 8.586043 9.228744 9.228076 7.473984 5.945428 5.955603 5.202606 4.191606 11.055551 9.839601 4.350758 7.798054 4.347679 5.440822 12.939352 11.921272 13.322535 2.513296 9.570918 2.513450 7.772780 0.000000 7.102369 8.393835 6.161384 6.683780 7.962861 8.867613 8.549961 9.316156 5.447235 9.058677 3.934491 9.506187 7.534911 9.172978 3.444545 9.039490 3.441719 9.563795 7.605795 8.671598 9.268799 2.182762 9.143959 2.179883 9.258075 1.096015 9.849092 9.091716 7.720200 10.259138 9.504422 5.941165 5.945973 10.361591 6.905163 9.406871 4.354166 9.171430 4.347525 10.451060 7.037374 8.960943 9.582666 2.513308 9.365240 2.512066 9.565566 0.000000 C21H22NO3P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.20336099999975 AuxInfo=1/0/N:20,25,26,18,19,21,23,22,24,12,13,14,16,15,17,6,8,9,7,10,11,5,4,2,3,1/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(17,18)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,23.1,26.4/rA:48P4OOO1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s2;s3;s8;s9;s7;s7;s10;s11;s10;s11;s12;s13;s18s19;s14;s15;s16;s17;s21s23;s22s24;s6;s6;s5;s8;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2195609 0.1258682 0.0902188 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= 20910 NPrTT= 105722 LenC2= 17389 LenP2D= 52058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.03D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1433.00494052848 -1432.77590156279 0.229038965684 -1433.14211540045 -0.366213837662 -1432.54043307270 0.601682327758 -1433.55742554749 -1.016992474796 -1433.57327373556 -0.015848188067 -1433.57884250359 -0.005568768028 -1433.57920069341 -0.000358189818 -1433.57931970126 -0.000119007859 -1433.57933864424 -0.000018942978 -1433.57941216145 -0.000073517209 -1433.57940693786 0.000005223595 -1433.57941635703 -0.000009419170 -1433.57942177319 -0.000005416168 -1433.57942287312 -0.000001099927 -1433.57942288220 -0.000000009079 -1433.57942288295 -0.000000000746 -1433.57942288291 0.000000000037 -1433.57942288303 -0.000000000115 -1433.57942288 19 1.426867005439e+03 -8.120946210795e+03 2.877839345044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 939524096 MDV= 939323455 LenX= 939323455 LenY= 939225670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 4.58D+02 5.73D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.21D+02 1.59D+00. 144 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 4.84D-01 5.05D-02. 144 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 1.29D-04 8.38D-04. 109 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 2.85D-08 1.35D-05. 6 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 2.46D-12 7.60D-08. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.19D-15 3.19D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 694 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.944 -6.134 257.608 4.777 -1.992 205.227 486.862 -14.196 459.719 22.421 -15.427 454.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7895.300S 2018-03-20T04:50:52.000+01:00 -76.50435 -18.78979 -18.78746 -18.73945 -14.01794 -9.96102 -9.95717 -9.94574 -9.92357 -9.91697 -9.91656 -9.91626 -9.91584 -9.91394 -9.91387 -9.91256 -9.90669 -9.90614 -9.90597 -9.90538 -9.90509 -9.90505 -9.90339 -9.90264 -9.89852 -9.89798 -6.47363 -4.69060 -4.68945 -4.68920 -0.96327 -0.92334 -0.87665 -0.83357 -0.78636 -0.77494 -0.77250 -0.70707 -0.70028 -0.69008 -0.68368 -0.67177 -0.67124 -0.63700 -0.62459 -0.60973 -0.55810 -0.55076 -0.54479 -0.54391 -0.53450 -0.52863 -0.52052 -0.47937 -0.47354 -0.46032 -0.45915 -0.45172 -0.43222 -0.42244 -0.42068 -0.41304 -0.41229 -0.40724 -0.39938 -0.39333 -0.38509 -0.38126 -0.37658 -0.37326 -0.37262 -0.37116 -0.36706 -0.35833 -0.34727 -0.33025 -0.32859 -0.32124 -0.31940 -0.31446 -0.30983 -0.30547 -0.30464 -0.29858 -0.29404 -0.28833 -0.26364 -0.25442 -0.24852 -0.23688 -0.23435 -0.22861 -0.22549 -0.22470 -0.22365 -0.21967 -0.21004 -0.06146 -0.05118 -0.04714 -0.04032 -0.03596 -0.03461 -0.02644 0.01503 0.04104 0.06417 0.07392 0.08338 0.08503 0.09414 0.09648 0.10143 0.10292 0.10482 0.11166 0.11727 0.12158 0.12370 0.12865 0.13126 0.13440 0.13547 0.13827 0.14183 0.14362 0.14966 0.15440 0.15748 0.15972 0.16681 0.16915 0.17449 0.17919 0.18001 0.18687 0.19307 0.19847 0.21357 0.22036 0.22603 0.23188 0.23391 0.24244 0.25283 0.25813 0.26427 0.27195 0.27291 0.27877 0.28018 0.28758 0.29016 0.29707 0.29891 0.30144 0.30459 0.31975 0.32464 0.32782 0.33433 0.33817 0.34089 0.34415 0.34735 0.35127 0.35453 0.35707 0.36037 0.36437 0.36732 0.36834 0.37067 0.37406 0.38217 0.38468 0.38666 0.39245 0.39681 0.40189 0.40564 0.40905 0.41069 0.41280 0.41634 0.42443 0.42625 0.43168 0.43195 0.43974 0.44449 0.45301 0.46473 0.46882 0.47215 0.47913 0.48277 0.48801 0.49163 0.50005 0.50097 0.50374 0.52647 0.54379 0.55257 0.58575 0.59757 0.60065 0.60543 0.60580 0.61641 0.61889 0.62141 0.62683 0.63447 0.64441 0.65050 0.66216 0.66774 0.67109 0.67928 0.69145 0.70124 0.71888 0.72281 0.73803 0.74982 0.75371 0.78131 0.79680 0.82192 0.83325 0.85190 0.88493 0.88981 0.89580 0.90343 0.91095 0.91460 0.91691 0.92359 0.93585 0.94902 0.96287 0.96983 0.97909 0.98404 0.99262 1.00055 1.01071 1.01421 1.02835 1.03376 1.05049 1.05388 1.06830 1.08666 1.10442 1.10986 1.12757 1.12900 1.15262 1.16906 1.18084 1.19155 1.20261 1.23369 1.26043 1.27190 1.27898 1.31204 1.32297 1.34690 1.37220 1.37641 1.39261 1.47381 1.49025 1.49441 1.57223 1.61986 1.76102 4.66064 4.75840 4.78781 6.25407 22.28293 22.29918 22.31346 22.51299 22.52828 22.53200 22.54584 22.55572 22.55920 22.59615 22.61048 22.61393 22.64720 22.65679 22.66232 22.66590 22.68181 22.68428 22.76494 22.77901 22.78366 31.45689 41.45287 41.50621 41.55240 166.61863 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 P O O O N C C 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 1.394213 -0.474138 -0.535986 -0.616478 -0.747459 -0.512726 0.478502 -0.461180 -0.455998 0.470931 0.513970 -0.431203 -0.364705 -0.352658 -0.374289 -0.392053 -0.423523 -0.219125 -0.225107 -0.237794 -0.222817 -0.231487 -0.231091 -0.222220 -0.238250 -0.234227 0.230849 0.252141 0.356694 0.232955 0.226496 0.236711 0.240096 0.228443 0.282034 0.252063 0.290316 0.232443 0.230504 0.225289 0.227972 0.228110 0.230842 0.228038 0.230066 0.225384 0.231766 0.227688 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 25 26 P O O O N C C C C C C C C C C C C C C C C C C C C C 1.394213 -0.474138 -0.535986 -0.616478 -0.390765 -0.029737 0.478502 -0.001728 0.020809 0.470931 0.513970 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.1445 13.5065 20.3428 22.4251 27.3439 34.2243 37.3232 42.7230 59.6282 77.0199 105.0916 113.6065 138.9290 165.7230 178.3343 218.2343 226.2309 258.4229 285.2013 300.5882 328.3023 348.4905 370.9575 392.2879 399.9560 403.8582 405.3699 421.5668 430.1552 467.7246 478.3879 487.9448 510.1053 567.5870 582.6339 585.0249 615.3436 616.1465 617.2531 619.4922 686.1672 701.5514 706.5854 708.9064 752.9731 757.7811 760.7335 790.6107 808.8600 810.2301 820.0026 853.4851 859.1330 861.3752 896.1391 908.0005 922.2537 923.9315 929.2237 972.8526 973.3491 976.9055 978.4891 983.3675 984.0467 988.7111 989.5292 990.4127 997.8856 1002.8435 1004.9436 1025.9202 1027.1524 1027.9181 1044.8921 1075.6002 1088.4731 1091.7816 1096.0016 1172.5272 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