Gaussian 09 GINC-KIMIK2020 CBGUSER 000244655 EM64L-G09RevD.01 24-Jan-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 307.1785609999998 0 1 AuxInfo=1/0/N:12,13,10,11,23,22,21,20,18,16,15,8,9,19,17,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1,23.4/rA:46P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s17;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22126.inp" -scrdir="/scratch/" chk=000244655.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 000244655 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 31 16 16 14 14 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 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 2 3 4 5 14 6 8 7 9 8 10 24 9 11 25 26 27 28 29 12 30 31 13 32 33 34 35 36 37 38 39 15 16 17 40 18 41 19 20 19 42 21 22 43 23 44 23 45 46 1.6884 1.4828 1.7484 1.7371 1.3886 1.5032 1.495 1.5013 1.4939 1.5207 1.516 1.1074 1.5223 1.5162 1.1051 1.0937 1.0963 1.0949 1.0957 1.5254 1.1087 1.1111 1.5254 1.1086 1.1113 1.096 1.1003 1.0955 1.0957 1.1001 1.0956 1.3751 1.4304 1.4289 1.0941 1.3693 1.0881 1.421 1.4318 1.4336 1.0901 1.43 1.3723 1.0896 1.3729 1.089 1.4255 1.0892 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 4 1 1 1 1 1 4 4 8 8 10 5 5 9 9 11 4 4 6 6 26 5 5 7 7 28 6 6 6 12 12 30 7 7 7 13 13 32 10 10 10 34 34 35 11 11 11 37 37 38 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 17 17 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 4 5 5 14 6 8 7 9 10 24 10 24 24 11 25 11 25 25 26 27 26 27 27 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 16 16 17 40 40 18 41 41 19 20 20 19 42 42 18 21 21 22 43 43 23 44 44 23 45 45 22 46 46 113.3959 101.6881 101.1293 116.4894 116.4017 105.6673 116.5338 118.511 120.494 121.2854 122.4898 115.5595 119.7043 121.0424 118.4619 112.8595 115.4872 119.9749 121.0669 118.2988 112.8621 122.4248 114.2159 120.8875 120.5199 110.6239 121.9322 114.442 120.4279 120.6244 111.0498 111.0484 108.9805 110.3759 110.5582 109.6142 106.1481 110.9279 109.0669 110.3654 110.6337 109.6093 106.1281 112.1488 111.2693 111.3009 107.0952 107.5333 107.239 112.1518 111.0511 111.283 107.2155 107.589 107.3118 123.1113 114.0083 122.7504 118.6078 122.0088 119.3834 118.7335 118.4481 122.8181 119.6796 121.2043 119.1161 120.7968 120.6196 118.5833 119.4306 119.1738 121.3956 120.394 118.5127 121.0933 120.5112 118.6585 120.8303 120.4996 120.8112 118.6892 120.3054 120.9396 118.7549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 10 10 24 24 4 4 4 8 8 8 24 24 24 11 11 25 25 5 5 5 9 9 9 25 25 25 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 2 2 16 16 2 2 15 15 14 14 40 40 14 14 41 41 15 15 20 20 15 15 19 19 16 16 42 42 17 17 18 18 17 17 43 43 19 19 44 44 20 20 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 14 14 6 6 8 8 7 7 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 14 14 14 6 8 6 8 6 8 7 9 7 9 7 9 15 16 10 24 26 27 11 25 28 29 26 27 26 27 12 30 31 12 30 31 12 30 31 28 29 28 29 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 40 17 40 18 41 18 41 19 20 19 20 19 42 19 42 18 21 18 21 22 43 22 43 17 21 17 21 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 46 -60.086 65.7724 174.5412 -120.6776 168.06 3.1123 -68.1501 134.0898 62.8274 45.6902 -27.8338 -77.6411 -151.1651 151.3312 77.8072 57.3691 -126.6776 136.5953 -3.6327 -1.6489 -139.6575 135.0913 -5.4248 1.5046 -136.9254 -144.8213 1.1847 2.5319 148.5379 -95.0102 142.9668 26.7677 -163.0735 74.9034 -41.2957 47.9025 -74.1205 169.6803 -145.4061 0.8744 1.6821 147.9626 -95.6224 142.2803 26.0609 -163.6112 74.2915 -41.9279 47.6673 -74.4301 169.3505 -60.6719 59.2638 178.8093 60.4279 -179.6363 -60.0908 177.1067 -62.9575 56.5879 -63.2373 56.7031 176.183 57.9419 177.8823 -62.6377 174.6377 -65.4219 54.0581 175.8757 -4.2099 0.2717 -179.8139 -175.9422 4.262 0.0276 -179.7682 -0.3015 179.7158 179.7819 -0.2009 -0.2958 179.8683 179.4905 -0.3454 0.045 -179.9473 -179.9719 0.0358 179.9577 -0.0119 -0.0252 -179.9948 0.26 -179.7478 -179.9008 0.0914 -0.0315 179.8971 179.9764 -0.0951 0.0091 -179.9495 179.978 0.0193 0.0155 179.9479 -179.9115 0.0209 -0.0042 -179.9381 179.9553 0.0214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88961 LenC2= 15390 LenP2D= 47093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.11D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00226 0.00309 0.00410 0.00437 0.00558 0.00876 0.01701 0.01730 0.01731 0.01894 0.01915 0.01941 0.01949 0.01952 0.02005 0.02073 0.02098 0.02105 0.02120 0.02153 0.02178 0.02219 0.02267 0.02344 0.02663 0.03341 0.03696 0.03718 0.03962 0.04186 0.04231 0.04389 0.04660 0.04933 0.04965 0.05086 0.05539 0.05557 0.05596 0.05648 0.08225 0.08278 0.08479 0.10136 0.10705 0.10919 0.11723 0.11935 0.12093 0.12257 0.12440 0.13505 0.13746 0.15187 0.15716 0.15866 0.15965 0.15994 0.15999 0.16001 0.16001 0.16003 0.16013 0.16025 0.16040 0.16073 0.16086 0.16246 0.17955 0.18461 0.18988 0.20029 0.21997 0.22125 0.22296 0.22641 0.22836 0.23567 0.24273 0.24494 0.24837 0.26043 0.26747 0.27259 0.27314 0.28403 0.29722 0.30077 0.30182 0.30810 0.30978 0.31275 0.31647 0.32248 0.32481 0.32528 0.32771 0.32838 0.33009 0.33161 0.33689 0.33806 0.34097 0.34149 0.34161 0.34172 0.34194 0.34255 0.34326 0.34409 0.34543 0.34816 0.34875 0.34915 0.34970 0.35035 0.35101 0.36564 0.37010 0.38768 0.39116 0.39751 0.40968 0.41241 0.42457 0.48081 0.48506 0.48872 0.50035 0.51478 0.64073 RFO step: Lambda=-4.94215218D-08. 1 2 3 0.00180823 0.00000271 0.00000000 0.00000056 0.00000006 0.00000006 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 3.35407 3.02164 3.36519 3.29313 2.67966 2.89518 2.88694 2.86416 2.85421 2.85976 2.86992 2.07929 2.87706 2.86945 2.07921 2.07337 2.06830 2.07023 2.06940 2.91847 2.09566 2.09065 2.91931 2.09528 2.09030 2.08974 2.08690 2.08789 2.09003 2.08703 2.08763 2.64059 2.70483 2.71042 2.06984 2.63309 2.06773 2.73963 2.71256 2.71193 2.07197 2.70881 2.64006 2.07187 2.64034 2.07277 2.70596 2.07057 2.07023 2.01022 1.76806 1.78891 2.06010 2.01151 1.78554 2.19052 2.05550 2.02614 2.14588 2.15618 2.00850 2.02263 2.14258 2.01432 2.01888 2.01955 2.01596 2.15275 2.00830 2.01721 2.05017 1.97542 2.05452 2.09102 2.02777 2.05337 1.98255 2.05732 2.08967 2.02470 1.95973 1.88917 1.89911 1.92421 1.91878 1.87034 1.95021 1.89337 1.90018 1.92606 1.91978 1.87228 1.94481 1.92529 1.93798 1.88056 1.88364 1.88949 1.94191 1.92633 1.93860 1.88105 1.88267 1.89129 2.16611 1.99762 2.11907 2.08500 2.09974 2.09842 2.08842 2.06887 2.12590 2.09098 2.11966 2.07254 2.11322 2.09206 2.07789 2.06957 2.08072 2.13289 2.10771 2.07367 2.10181 2.10771 2.07505 2.10043 2.10186 2.09530 2.08603 2.09583 2.09929 2.08806 -0.60156 1.64254 -2.79969 -1.49948 -2.67518 0.71223 -0.46347 2.94009 1.76439 0.76293 -0.52797 -1.43436 -2.72527 2.59034 1.29943 0.44362 -2.72797 2.43907 0.00679 0.00462 -2.43502 2.30304 -0.13206 0.07151 -2.37647 -2.62138 0.01560 0.01709 2.65407 -1.39560 2.75948 0.73252 -2.60769 1.54740 -0.47956 1.03823 -1.08987 -3.11683 -2.61827 0.01441 0.02480 2.65748 -1.40066 2.75536 0.72325 -2.60848 1.54754 -0.48458 1.03393 -1.09323 -3.12534 -1.03543 1.05258 -3.13583 1.07259 -3.12258 -1.02781 3.13087 -1.06430 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-0.00006 -0.00031 -0.00004 -0.00029 0.00046 0.00052 0.00050 0.00047 0.00053 0.00051 0.00049 0.00054 0.00052 0.00012 0.00014 0.00008 0.00018 0.00020 0.00014 0.00020 0.00021 0.00015 0.00001 0.00003 0.00001 -0.00007 -0.00005 -0.00007 -0.00006 -0.00004 -0.00006 -0.00030 -0.00030 0.00010 0.00010 0.00032 0.00012 -0.00005 -0.00024 -0.00003 -0.00006 -0.00003 -0.00007 -0.00006 -0.00008 0.00013 0.00011 -0.00008 -0.00005 -0.00005 -0.00002 0.00008 0.00004 0.00005 0.00001 0.00013 0.00010 0.00015 0.00012 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00022 0.00000 0.00016 0.00017 0.00009 0.00002 0.00015 0.00012 0.00012 -0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00054 -0.00014 -0.00010 0.00004 -0.00015 -0.00058 0.00013 -0.00039 -0.00019 -0.00028 0.00004 -0.00010 -0.00010 -0.00004 0.00010 -0.00010 0.00000 0.00004 -0.00002 0.00002 -0.00009 0.00004 -0.00010 0.00008 0.00004 0.00007 0.00006 -0.00004 -0.00011 0.00002 0.00017 -0.00008 -0.00003 0.00001 -0.00006 -0.00001 -0.00005 -0.00001 0.00008 -0.00002 0.00001 0.00000 0.00010 0.00001 -0.00005 -0.00005 0.00001 -0.00003 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00025 0.00022 0.00003 0.00000 -0.00004 0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00250 -0.00231 -0.00236 -0.00015 0.00001 0.00004 0.00019 -0.00011 0.00004 -0.00048 -0.00016 -0.00022 0.00010 0.00001 0.00033 0.00291 0.00264 0.00067 0.00058 0.00041 0.00039 0.00022 0.00031 -0.00011 -0.00032 0.00005 0.00012 0.00001 0.00007 0.00008 0.00002 0.00009 0.00001 -0.00005 0.00003 0.00009 0.00003 0.00011 -0.00001 -0.00027 0.00010 -0.00016 0.00094 0.00100 0.00097 0.00094 0.00100 0.00097 0.00084 0.00091 0.00087 0.00042 0.00043 0.00037 0.00044 0.00045 0.00039 0.00039 0.00040 0.00034 -0.00008 -0.00009 -0.00009 -0.00014 -0.00015 -0.00015 -0.00015 -0.00016 -0.00016 -0.00015 -0.00051 0.00014 -0.00022 0.00017 0.00016 -0.00010 -0.00011 -0.00006 -0.00013 0.00030 0.00023 -0.00002 0.00000 -0.00001 0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00008 0.00002 0.00002 -0.00004 0.00010 0.00009 0.00007 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00003 0.00002 0.00004 3.35430 3.02164 3.36535 3.29330 2.67975 2.89521 2.88709 2.86428 2.85433 2.85974 2.86993 2.07928 2.87702 2.86945 2.07919 2.07338 2.06829 2.07022 2.06940 2.91844 2.09565 2.09066 2.91934 2.09527 2.09030 2.08974 2.08688 2.08790 2.09003 2.08702 2.08764 2.64058 2.70483 2.71041 2.06985 2.63312 2.06773 2.73965 2.71257 2.71195 2.07197 2.70882 2.64007 2.07187 2.64035 2.07277 2.70596 2.07057 2.07023 2.01008 1.76860 1.78877 2.05999 2.01154 1.78539 2.18994 2.05562 2.02575 2.14569 2.15590 2.00854 2.02254 2.14248 2.01428 2.01897 2.01945 2.01595 2.15279 2.00828 2.01723 2.05008 1.97546 2.05442 2.09110 2.02781 2.05344 1.98261 2.05729 2.08956 2.02472 1.95989 1.88910 1.89908 1.92422 1.91872 1.87033 1.95015 1.89335 1.90026 1.92605 1.91979 1.87227 1.94491 1.92531 1.93793 1.88052 1.88365 1.88946 1.94190 1.92629 1.93861 1.88106 1.88268 1.89131 2.16585 1.99783 2.11909 2.08500 2.09970 2.09846 2.08839 2.06886 2.12593 2.09096 2.11966 2.07255 2.11321 2.09207 2.07788 2.06959 2.08071 2.13289 2.10770 2.07368 2.10180 2.10771 2.07505 2.10042 2.10186 2.09529 2.08604 2.09583 2.09930 2.08805 -0.60406 1.64023 -2.80205 -1.49962 -2.67517 0.71228 -0.46327 2.93998 1.76444 0.76246 -0.52814 -1.43458 -2.72517 2.59035 1.29976 0.44652 -2.72533 2.43974 0.00737 0.00503 -2.43462 2.30326 -0.13175 0.07141 -2.37680 -2.62133 0.01572 0.01710 2.65414 -1.39553 2.75950 0.73261 -2.60768 1.54735 -0.47954 1.03832 -1.08984 -3.11673 -2.61828 0.01414 0.02490 2.65732 -1.39972 2.75636 0.72422 -2.60754 1.54854 -0.48361 1.03478 -1.09233 -3.12447 -1.03501 1.05301 -3.13546 1.07303 -3.12213 -1.02742 3.13126 -1.06390 1.03081 -1.06288 1.02454 3.12266 1.04530 3.13271 -1.05236 3.10768 -1.08810 1.01002 3.12442 -0.00970 0.01511 -3.11901 -3.11722 0.02483 -0.00499 3.13706 -0.01282 3.13368 3.12130 -0.01538 -0.00755 3.13990 3.13358 -0.00216 0.00077 -3.13868 3.13758 -0.00186 3.13936 -0.00182 0.00262 -3.13856 0.00946 -3.13434 -3.13794 0.00144 -0.00024 3.14127 -3.13961 0.00191 -0.00127 3.14140 3.13990 -0.00061 0.00164 -3.14113 -3.13988 0.00053 -0.00089 -3.14131 3.13963 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.008227 0.001808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130298e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 2 3 4 5 14 6 8 7 9 8 10 24 9 11 25 26 27 28 29 12 30 31 13 32 33 34 35 36 37 38 39 15 16 17 40 18 41 19 20 19 42 21 22 43 23 44 23 45 46 1.7749 1.599 1.7808 1.7426 1.418 1.5321 1.5277 1.5156 1.5104 1.5133 1.5187 1.1003 1.5225 1.5184 1.1003 1.0972 1.0945 1.0955 1.0951 1.5444 1.109 1.1063 1.5448 1.1088 1.1061 1.1058 1.1043 1.1049 1.106 1.1044 1.1047 1.3973 1.4313 1.4343 1.0953 1.3934 1.0942 1.4498 1.4354 1.4351 1.0964 1.4334 1.3971 1.0964 1.3972 1.0969 1.4319 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 4 1 1 1 1 1 4 4 8 8 10 5 5 9 9 11 4 4 6 6 26 5 5 7 7 28 6 6 6 12 12 30 7 7 7 13 13 32 10 10 10 34 34 35 11 11 11 37 37 38 2 2 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 17 17 22 19 19 23 20 20 23 21 21 22 1 1 1 1 1 1 2 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 5 4 5 5 14 6 8 7 9 10 24 10 24 24 11 25 11 25 25 26 27 26 27 27 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 16 16 17 40 40 18 41 41 19 20 20 19 42 42 18 21 21 22 43 43 23 44 44 23 45 45 22 46 46 115.1772 101.3025 102.497 118.0348 115.2509 102.3039 125.5073 117.7712 116.0896 122.9498 123.5401 115.0786 115.8884 122.7608 115.4119 115.673 115.7115 115.5057 123.3436 115.067 115.5774 117.4661 113.1831 117.7153 119.8067 116.1827 117.6494 113.5918 117.8758 119.729 116.007 112.2841 108.2416 108.8112 110.2493 109.938 107.1628 111.7385 108.4819 108.8724 110.3552 109.9953 107.2736 111.4294 110.3112 111.0378 107.7484 107.9247 108.26 111.2632 110.3707 111.0735 107.7761 107.8691 108.3632 124.1088 114.455 121.4135 119.4616 120.3061 120.2307 119.6576 118.5374 121.805 119.8043 121.4473 118.7478 121.0787 119.866 119.0544 118.5775 119.2165 122.2058 120.7628 118.8124 120.4248 120.7627 118.8917 120.3455 120.4277 120.0517 119.5206 120.0822 120.2807 119.637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 10 10 24 24 4 4 4 8 8 8 24 24 24 11 11 25 25 5 5 5 9 9 9 25 25 25 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 2 2 16 16 2 2 15 15 14 14 40 40 14 14 41 41 15 15 20 20 15 15 19 19 16 16 42 42 17 17 18 18 17 17 43 43 19 19 44 44 20 20 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 14 14 6 6 8 8 7 7 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 14 14 14 6 8 6 8 6 8 7 9 7 9 7 9 15 16 10 24 26 27 11 25 28 29 26 27 26 27 12 30 31 12 30 31 12 30 31 28 29 28 29 13 32 33 13 32 33 13 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 40 17 40 18 41 18 41 19 20 19 20 19 42 19 42 18 21 18 21 22 43 22 43 17 21 17 21 23 44 23 44 23 45 23 45 22 46 22 46 21 46 21 -34.4668 94.1106 -160.4105 -85.9138 -153.2765 40.808 -26.5546 168.4548 101.0922 43.7129 -30.2507 -82.183 -156.1465 148.4157 74.4521 25.4175 -156.301 139.7484 0.3892 0.2648 -139.5161 131.9546 -7.5665 4.0975 -136.1619 -150.1939 0.894 0.9792 152.0671 -79.9622 158.1066 41.9703 -149.4095 88.6592 -27.477 59.4861 -62.4451 -178.5814 -150.016 0.8257 1.4207 152.2624 -80.2518 157.8706 41.4392 -149.4551 88.6673 -27.7642 59.24 -62.6376 -179.0691 -59.3257 60.3086 -179.6699 61.4551 -178.9106 -58.8891 179.3857 -60.9801 59.0414 -60.8937 58.7068 178.9203 59.8992 179.4998 -60.2867 178.0653 -62.3342 57.8793 179.0246 -0.5265 0.8576 -178.6936 -178.6132 1.4137 -0.2803 179.7465 -0.7311 179.5538 178.8204 -0.8947 -0.4309 179.9031 179.5413 -0.1247 0.0469 -179.8303 179.7697 -0.1075 179.8675 -0.1057 0.1494 -179.8238 0.5368 -179.59 -179.7946 0.0787 -0.012 179.9835 -179.8845 0.111 -0.0713 179.9915 179.9015 -0.0357 0.0925 -179.974 -179.9029 0.0307 -0.0516 -179.9855 179.8859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.1785609999998 AuxInfo=1/0/N:12,13,10,11,23,22,21,20,18,16,15,8,9,19,17,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1,23.4/rA:46P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s17;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.688440 0.000000 1.482776 2.652868 0.000000 1.748438 2.665328 2.751068 0.000000 1.737068 2.645843 2.739825 2.777555 0.000000 2.797442 3.819955 3.128152 1.503192 4.028762 0.000000 2.824892 3.082480 3.573221 4.147768 1.501337 5.437523 0.000000 2.818631 4.083898 3.490982 1.494951 3.368437 1.520741 4.866700 0.000000 2.834981 2.975076 4.064074 3.549118 1.493933 4.994499 1.522332 4.242312 0.000000 4.029262 4.616168 4.430754 2.554222 5.314497 1.515955 6.678140 2.643560 6.057179 0.000000 4.036416 4.554176 4.481272 5.323496 2.551819 6.489489 1.516168 5.744732 2.645451 7.841091 0.000000 4.454380 4.678500 4.609790 3.399948 6.009129 2.507171 7.214592 3.922306 6.763239 1.525373 8.473851 0.000000 4.465467 5.067358 4.406347 5.974461 3.401960 6.935095 2.505583 6.396489 3.924094 8.358703 1.525432 8.838907 0.000000 2.621789 1.388595 3.178816 3.133782 3.956650 3.893135 4.448482 4.606887 4.322245 4.316213 5.898485 3.947999 6.270663 0.000000 3.179250 2.430080 3.082592 3.820124 4.719948 4.154923 5.203052 5.151850 5.369150 4.563711 6.523691 3.858150 6.592729 1.375111 0.000000 3.711105 2.364466 4.513387 3.726077 4.841503 4.496855 5.315724 5.176876 4.854363 4.510698 6.824895 4.089434 7.397480 1.430444 2.462790 0.000000 4.531430 3.711774 4.390847 4.869755 6.108024 4.952309 6.598960 6.149569 6.682814 4.968776 7.938566 3.873692 7.985664 2.411298 1.428910 2.833603 0.000000 4.876370 3.623707 5.455466 4.759612 6.152355 5.218026 6.635865 6.136102 6.223406 4.909045 8.135010 4.109159 8.612449 2.409241 2.832974 1.369312 2.465059 0.000000 5.236122 4.174146 5.427777 5.271145 6.719878 5.435545 7.217602 6.589584 7.047712 5.132922 8.655283 4.001928 8.900252 2.791082 2.464112 2.437296 1.421009 1.433611 0.000000 5.506616 4.919612 5.014269 5.914361 7.125836 5.742499 7.601130 7.052057 7.858320 5.748758 8.828983 4.498663 8.661518 3.730710 2.492363 4.265072 1.431823 3.769874 2.459554 0.000000 6.628362 5.603853 6.729972 6.559170 8.142141 6.550260 8.641403 7.798361 8.464174 6.026880 10.073230 4.715344 10.275062 4.220887 3.766183 3.746602 2.458683 2.497188 1.429970 2.814761 0.000000 6.793346 6.127256 6.356354 7.037153 8.426404 6.764910 8.910018 8.145675 9.093862 6.522636 10.169222 5.114645 10.019531 4.844736 3.742329 5.080718 2.433465 4.251681 2.818177 1.372343 2.427305 0.000000 7.284477 6.419437 7.115151 7.322230 8.881869 7.128128 9.379332 8.484487 9.366646 6.649725 10.740251 5.213665 10.765316 5.045901 4.249103 4.870917 2.820258 3.748316 2.433708 2.429220 1.372853 1.425499 0.000000 2.944154 4.098362 2.712402 2.266235 4.309293 1.107446 5.641734 2.268110 5.489061 2.197481 6.592481 2.709295 6.792819 4.097550 4.010325 4.944036 4.795110 5.578223 5.527290 5.345274 6.597874 6.408159 6.975416 0.000000 3.004285 2.784141 3.578129 4.523386 2.265603 5.781734 1.105054 5.477198 2.265757 6.945923 2.195855 7.255567 2.704587 4.028992 4.690607 4.938842 6.043427 6.187795 6.687713 7.009095 8.083482 8.298863 8.781089 5.903338 0.000000 3.025594 4.547422 3.441228 2.276923 3.243886 2.283951 4.712329 1.093684 4.304165 3.572510 5.328519 4.783020 5.874696 5.239983 5.684573 5.990653 6.787107 7.008215 7.384288 7.591987 8.624354 8.755642 9.228354 2.610546 5.431274 0.000000 3.685855 4.741739 4.537852 2.186643 3.986227 2.282112 5.444401 1.096349 4.557542 2.881216 6.303656 4.328407 7.130430 5.254912 5.949490 5.577129 6.867450 6.513710 7.122259 7.848213 8.284514 8.868507 9.068542 3.193128 6.131162 1.800783 0.000000 3.053665 2.626783 4.409969 3.579944 2.271760 5.081648 2.281352 4.522611 1.094886 5.925483 3.573764 6.507767 4.779354 3.835711 5.044064 4.096864 6.243397 5.453841 6.416993 7.520011 7.801916 8.675538 8.802215 5.679941 2.601027 4.829401 4.752042 0.000000 3.684252 4.003409 4.902730 4.087488 2.187945 5.479977 2.284201 4.467339 1.095730 6.517975 2.884981 7.403238 4.333893 5.314693 6.390779 5.736137 7.687044 7.098427 7.995577 8.876324 9.398628 10.101191 10.339168 6.057872 3.189666 4.437218 4.576133 1.805883 0.000000 4.905943 5.664012 5.180694 3.403543 6.088448 2.149551 7.516092 3.027354 6.890349 1.108677 8.575312 2.177992 9.067492 5.405372 5.564460 5.608891 5.904918 5.938712 6.086479 6.538914 6.860222 7.232256 7.382477 2.622247 7.865951 3.805360 3.100739 6.844771 7.248352 0.000000 4.262108 4.620586 4.983336 2.628894 5.354466 2.169228 6.679563 2.821943 5.833993 1.111089 7.903760 2.167750 8.603005 4.376552 4.910988 4.267574 5.311046 4.709229 5.220654 6.275800 6.122704 7.004164 6.936441 3.108150 6.981350 3.883297 2.708695 5.569220 6.210820 1.774510 0.000000 4.924051 5.181201 5.482827 6.159367 3.399027 7.418513 2.150804 6.633472 3.025686 8.707919 1.108614 9.335961 2.178954 6.527694 7.246253 7.322192 8.629805 8.639546 9.253420 9.573532 10.662989 10.887307 11.389908 7.596891 2.624346 6.276595 7.093462 3.807143 3.095951 9.475506 8.673877 0.000000 4.240229 5.053159 4.723814 5.262393 2.623432 6.348239 2.169416 5.396096 2.827054 7.728832 1.111267 8.536133 2.167871 6.410602 7.064915 7.309487 8.489562 8.640924 9.194505 9.388566 10.620657 10.734747 11.302682 6.493631 3.105886 4.845681 5.865017 3.890178 2.720244 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54.1400 53.5009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.1785609999998 AuxInfo=1/0/N:12,13,10,11,23,22,21,20,18,16,15,8,9,19,17,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1,23.4/rA:46P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s17;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.774899 0.000000 1.598984 2.849864 0.000000 1.780780 2.749612 2.899062 0.000000 1.742649 2.743297 2.823276 2.744194 0.000000 2.839160 3.551115 3.386874 1.532064 4.180092 0.000000 2.864818 3.184841 3.710190 4.134824 1.515649 5.539777 0.000000 2.810316 4.125573 3.267529 1.527703 3.695287 1.513319 5.193926 0.000000 2.868209 3.096389 4.198732 3.489921 1.510383 4.992020 1.522473 4.672730 0.000000 4.088552 4.360602 4.841604 2.574120 5.283493 1.518697 6.581856 2.661563 5.776798 0.000000 4.053836 4.640312 4.537679 5.309983 2.569005 6.714077 1.518448 6.117140 2.676754 7.850231 0.000000 4.432994 4.060383 5.301230 3.295354 5.684845 2.543691 6.747547 3.916377 5.946959 1.544387 8.161365 0.000000 4.340529 5.097278 4.255783 5.820076 3.288276 7.041383 2.535705 6.421828 3.923057 8.350296 1.544835 8.725221 0.000000 2.843346 1.418014 3.379680 3.654940 4.096541 3.935536 4.440441 4.864510 4.490770 4.586704 5.835596 3.963343 6.085572 0.000000 3.294743 2.487081 3.141861 4.230209 4.762148 4.191408 5.162063 5.113312 5.476908 5.019104 6.390018 4.553699 6.306933 1.397339 0.000000 4.059924 2.395816 4.792733 4.560494 5.108268 4.768705 5.299434 5.862901 5.137949 5.014423 6.752307 3.984111 7.180128 1.431333 2.467017 0.000000 4.713216 3.777319 4.462932 5.483252 6.187585 5.189014 6.513650 6.282174 6.826496 5.785716 7.728450 5.091974 7.582738 2.445655 1.434291 2.848998 0.000000 5.249916 3.686401 5.727823 5.717712 6.424112 5.651574 6.586370 6.887375 6.518826 5.770408 7.994621 4.580984 8.292072 2.442108 2.849167 1.393370 2.480263 0.000000 5.549753 4.255987 5.626259 6.139231 6.917657 5.858110 7.145112 7.098692 7.285903 6.138553 8.461270 5.111735 8.505676 2.842487 2.495200 2.462811 1.449752 1.435094 0.000000 5.615759 4.988435 4.984182 6.416064 7.137167 5.951495 7.493668 6.965989 7.953590 6.632820 8.569941 6.100432 8.192253 3.768152 2.503173 4.284126 1.435427 3.786001 2.482736 0.000000 6.949680 5.689395 6.913399 7.485228 8.343032 7.059640 8.542746 8.357817 8.710426 7.222693 9.828894 6.127888 9.805108 4.275630 3.797527 3.782421 2.487017 2.511371 1.433441 2.839817 0.000000 6.971852 6.222463 6.378320 7.682307 8.492823 7.110102 8.802869 8.218090 9.239555 7.619129 9.891000 6.944500 9.507921 4.908065 3.778411 5.124064 2.462453 4.282868 2.848145 1.397061 2.451182 0.000000 7.555905 6.521150 7.230850 8.157571 9.032247 7.606023 9.274538 8.850043 9.579899 7.886688 10.467033 6.958561 10.250855 5.116055 4.290679 4.923624 2.856464 3.783776 2.460845 2.455303 1.397208 1.431931 0.000000 2.901971 3.503458 2.995046 2.242762 4.506787 1.100315 5.757132 2.220341 5.469358 2.228238 6.920593 2.871963 7.041665 3.562410 3.473168 4.517060 4.365790 5.226741 5.185019 4.974132 6.326517 6.131525 6.732414 0.000000 2.978763 2.778876 3.696439 4.456298 2.223499 5.721061 1.100271 5.636522 2.224399 6.739312 2.226851 6.691746 2.858291 3.819840 4.522243 4.616103 5.782711 5.820452 6.353680 6.781495 7.713948 8.037321 8.453082 5.778270 0.000000 2.885579 4.442151 2.809197 2.254741 3.767363 2.244628 5.220999 1.097180 4.997820 3.581005 5.961580 4.781958 6.014218 5.136246 5.143955 6.306700 6.325492 7.285593 7.324075 6.831424 8.561683 8.120253 8.910593 2.495921 5.663585 0.000000 3.678980 4.944354 4.281182 2.201881 4.218247 2.265984 5.726037 1.094495 5.001122 2.897792 6.566444 4.292915 7.008548 5.774301 6.140547 6.658264 7.298146 7.718558 8.031053 8.018208 9.284911 9.245282 9.826589 3.155318 6.302358 1.860495 0.000000 3.021531 2.663831 4.502171 3.467255 2.239895 4.857093 2.253387 4.854220 1.095517 5.427449 3.592752 5.341075 4.783430 3.964475 5.137557 4.355528 6.390485 5.740453 6.655440 7.632870 8.058960 8.845409 9.036424 5.335904 2.501127 5.344228 5.210145 0.000000 3.700881 4.126051 4.997403 3.999157 2.191886 5.524398 2.273912 4.994203 1.095079 6.220859 2.917526 6.529917 4.308484 5.530286 6.519437 6.130385 7.878946 7.520768 8.328974 8.997412 9.753815 10.293118 10.637204 6.142117 3.159855 5.352449 5.099591 1.857801 0.000000 4.943299 5.313887 5.447346 3.474676 6.215485 2.142581 7.560509 3.142285 6.817496 1.108974 8.778745 2.191004 9.176372 5.392929 5.612772 5.830102 6.224775 6.416404 6.613712 6.889372 7.561765 7.780173 8.090411 2.571741 7.719157 3.909220 3.289461 6.516765 7.239841 0.000000 4.404970 4.767624 5.365808 2.689993 5.276890 2.148008 6.596390 2.758791 5.592510 1.106325 7.813925 2.185030 8.470734 5.238727 5.850004 5.605087 6.716868 6.488327 7.015965 7.640461 8.144741 8.657885 8.888463 3.112728 6.894571 3.817060 2.597155 5.268501 5.855200 1.782655 0.000000 4.945751 5.239319 5.507300 6.194034 3.466890 7.626486 2.145343 7.111176 3.160362 8.680431 1.108773 8.866576 2.192601 6.382909 7.023369 7.139746 8.295970 8.357020 8.909926 9.186879 10.247507 10.456764 10.944764 7.844155 2.574927 7.021838 7.533964 3.924956 3.311696 9.654610 8.613362 0.000000 4.339115 5.181770 4.896352 5.301854 2.690249 6.743779 2.148446 5.940825 2.778138 7.847384 1.106141 8.323404 2.186021 6.478021 7.066032 7.410331 8.455143 8.708437 9.208960 9.300146 10.605867 10.652705 11.253267 7.083741 3.112264 5.798197 6.224008 3.833685 2.624572 8.749658 7.683208 1.783615 0.000000 4.557764 4.059900 5.160214 3.745632 6.018647 2.816127 7.011659 4.319196 6.421583 2.203623 8.430677 1.105840 8.835576 3.601945 3.926756 3.631114 4.237336 3.965349 4.262329 5.151895 5.188074 5.914550 5.932311 2.702095 6.815704 5.002391 4.891782 5.825522 7.130794 2.560841 3.113047 9.146253 8.703860 0.000000 3.961944 3.320689 5.068137 3.018379 5.036256 2.806008 5.956949 4.029888 5.098439 2.188317 7.415872 1.104338 8.095198 3.382490 4.271003 3.283528 4.948333 4.108588 4.886375 6.133178 6.029815 7.044798 7.001785 3.212742 5.867737 4.912976 4.434067 4.385497 5.712639 3.106940 2.534196 8.036820 7.622697 1.785215 0.000000 5.490799 5.042390 6.402351 4.257076 6.642329 3.503034 7.680211 4.785714 6.764874 2.197942 9.104876 1.104863 9.748115 4.904470 5.529440 4.688279 5.917581 5.134556 5.740468 6.911082 6.607075 7.617312 7.481793 3.887955 7.636714 5.708952 4.984641 6.088896 7.267407 2.538118 2.532988 9.768062 9.230559 1.787642 1.790223 0.000000 4.519084 4.970104 4.317997 6.168580 3.749777 7.304837 2.815864 6.889021 4.329668 8.606674 2.202041 8.821156 1.105996 5.763261 5.894789 6.812254 7.061385 7.814329 7.958782 7.626842 9.193893 8.883356 9.604445 7.173874 2.695378 6.489635 7.590637 5.007542 4.907048 9.437588 8.836632 2.550419 3.112253 8.816951 8.168716 9.857261 0.000000 3.799296 4.863240 3.463935 5.228452 3.004548 6.334639 2.784365 5.634593 4.023735 7.721829 2.189523 8.228826 1.104407 5.823453 5.903270 7.050852 7.207471 8.145734 8.250645 7.726710 9.551631 9.078005 9.917122 6.290505 3.177693 5.106034 6.257006 4.897841 4.443665 8.466997 7.890176 3.108695 2.545117 8.310866 7.715112 9.278814 1.785712 0.000000 5.377936 6.197734 5.215884 6.780474 4.245089 8.004440 3.497385 7.267981 4.794557 9.329233 2.198685 9.772336 1.104727 7.186826 7.369698 8.275985 8.622221 9.377537 9.568775 9.164009 10.846422 10.465619 11.249457 8.023587 3.881638 6.797023 7.782821 5.714865 5.002414 10.132080 9.405672 2.549373 2.527333 9.903762 9.152986 10.790425 1.787027 1.791333 0.000000 2.948561 2.754735 2.310690 4.063997 4.440571 4.052764 4.933419 4.723932 5.416302 5.146902 6.002914 5.004820 5.720648 2.167240 1.095313 3.459028 2.199737 3.944293 3.490408 2.748816 4.683064 4.139900 4.940505 3.255245 4.406434 4.536482 5.801351 5.294585 6.420473 5.679223 5.965789 6.743151 6.636683 4.441845 4.808493 6.051960 5.359078 5.184113 6.740932 0.000000 4.270400 2.562517 5.297523 4.602793 5.027943 5.012590 5.144635 6.023125 4.748613 5.099827 6.629412 4.025516 7.281788 2.177701 3.440042 1.094195 3.942536 2.178482 3.465539 5.377863 4.685773 6.199053 5.911619 4.994804 4.541369 6.594872 6.686833 3.817523 5.658231 6.018594 5.493034 6.922797 7.228708 3.948934 3.116751 4.606024 6.993330 7.251990 8.361714 4.337814 0.000000 6.188965 4.555158 6.778832 6.535211 7.260907 6.465942 7.355553 7.743380 7.182832 6.384438 8.778990 5.042234 9.175431 3.438944 3.945599 2.159910 3.472923 1.096440 2.188602 4.666914 2.743363 4.925128 4.134119 6.126230 6.582572 8.225246 8.504317 6.306189 8.139764 7.017466 7.033400 9.055265 9.491100 4.493158 4.548528 5.393602 8.687228 9.097469 10.254187 5.040685 2.516129 0.000000 5.419041 5.127775 4.503739 6.303430 6.929967 5.845273 7.344747 6.678394 7.916933 6.719816 8.293439 6.434439 7.758092 4.114188 2.724833 4.921349 2.186198 4.662632 3.473032 1.096385 3.936200 2.169144 3.452797 4.812182 6.712397 6.379321 7.754998 7.743928 8.930984 6.930702 7.721275 8.984179 8.985424 5.542230 6.512453 7.325892 7.230062 7.198289 8.675211 2.512652 5.992558 5.620548 0.000000 7.684744 6.288454 7.807112 8.127303 9.004857 7.726647 9.151097 9.076251 9.219894 7.721321 10.479210 6.478984 10.564931 4.914352 4.676788 4.127550 3.476779 2.740042 2.185677 3.936676 1.096863 3.449805 2.168830 7.087131 8.306371 9.374385 9.947796 8.473208 10.240725 8.076762 8.584847 10.827166 11.259650 5.600327 6.337477 6.809076 9.948792 10.377092 11.615062 5.637769 4.853138 2.514282 5.033057 0.000000 7.740886 7.146006 6.973511 8.466983 9.271305 7.826411 9.599192 8.867163 10.112766 8.385672 10.603864 7.817869 10.093106 5.885222 4.664957 6.194987 3.455824 5.378560 3.943781 2.164597 3.437542 1.095697 2.190239 6.793974 8.853100 8.670510 9.902238 9.785260 11.158804 8.451223 9.450178 11.197258 11.360068 6.769638 7.995499 8.487988 9.455491 9.615406 10.999559 4.843507 7.276465 6.003485 2.500985 4.347818 0.000000 8.648721 7.598268 8.305666 9.213321 10.125891 8.604956 10.348707 9.876240 10.653248 8.808049 11.533028 7.838617 11.297159 6.187532 5.386153 5.901909 3.951903 4.674906 3.455455 3.441055 2.167023 2.191358 1.095519 7.727334 9.507843 9.939147 10.839366 10.086025 11.710602 8.946826 9.817551 11.987307 12.333915 6.795746 7.927743 8.272497 10.620632 10.973699 12.282325 6.017780 6.842804 4.843132 4.349937 2.503759 2.513558 0.000000 0.3335691 0.1457241 0.1227299 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= 271 271 273 273 273 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88961 LenC2= 15281 LenP2D= 46269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.40D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 272 272 273 273 273 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1298.85580737001 -1298.72189447880 0.133912891205 -1299.13732504760 -0.415430568797 -1298.28066558618 0.856659461422 -1299.40256498939 -1.121899403213 -1299.44601524787 -0.043450258474 -1299.44895535689 -0.002940109027 -1299.44916906285 -0.000213705959 -1299.44922384695 -0.000054784101 -1299.44922850882 -0.000004661872 -1299.44923952578 -0.000011016951 -1299.44923909532 0.000000430454 -1299.44924026980 -0.000001174479 -1299.44924045860 -0.000000188797 -1299.44924050122 -0.000000042621 -1299.44924050261 -0.000000001396 -1299.44924050301 -0.000000000397 -1299.44924050298 0.000000000032 -1299.44924050296 0.000000000018 -1299.44924050 19 1.294790274420e+03 -7.293107118693e+03 2.573494810058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06456459e-01 -1.11439264e-01 9.15891175e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 15 8 8 7 7 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 1 -0.035706160 0.010341536 0.093170231 -0.002653710 0.018009267 0.005930166 0.012053191 -0.028769838 -0.116648569 -0.000620193 0.005453373 0.001607754 0.003256077 -0.005383880 -0.001309704 -0.000087234 -0.014924486 0.005621165 -0.010578383 0.006856522 0.005694049 -0.004361100 -0.011910269 0.005468778 -0.005886810 0.005451937 0.010609849 -0.001633386 -0.002709635 0.006532314 -0.005494492 -0.001334800 0.004891884 0.006501124 0.004488960 0.000493880 -0.001643529 -0.003244833 -0.006913163 0.011519282 0.013761245 0.017515098 0.007316106 -0.002091312 -0.013057066 -0.011111860 -0.000618497 -0.004313680 -0.006799458 -0.003524277 -0.012204731 0.017428678 -0.000226463 0.000590622 0.008945936 0.002714955 0.013454999 -0.016601559 0.000845727 0.000451165 -0.007672597 0.003487401 0.013218780 0.016412384 -0.001315018 -0.003694798 0.010582710 -0.002994647 -0.012083485 -0.006266116 0.006407986 0.003533291 0.003479282 -0.005968614 0.004291476 0.000757619 0.005058661 -0.007953107 0.004538995 0.000364989 0.001690772 0.006502124 -0.000860315 -0.006278298 -0.004013739 -0.000712444 -0.003564661 -0.000019534 -0.000600998 -0.001622586 -0.002805330 0.000364104 -0.003424398 0.000937155 0.001367669 -0.000629157 0.004452836 0.001451988 0.001026395 -0.000098796 -0.002976896 -0.006135694 -0.000504066 0.001712120 0.000737499 0.005147280 -0.002468337 0.003139643 0.003321906 0.005992726 -0.001178271 0.001761815 -0.003294010 -0.000461103 -0.005804938 0.000728711 -0.002550461 -0.001985233 0.000820841 0.001242145 -0.002130931 0.000668621 0.002539968 0.002319600 0.000638008 0.003618180 -0.002014843 -0.000873258 -0.003910877 0.002788598 0.000820210 0.004280547 0.001410544 -0.000992860 -0.004213521 0.005060753 -0.000011871 0.000796682 0.116648569 0.014680520 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1299.47818150814 -1299.47831245813 -0.000130949987 -1299.47831198386 0.000000474274 -1299.47845752880 -0.000145544948 -1299.47845695782 0.000000570980 -1299.47845808884 -0.000001131011 -1299.47845824668 -0.000000157843 -1299.47845835996 -0.000000113279 -1299.47845836153 -0.000000001570 -1299.47845836197 -0.000000000442 -1299.47845836196 0.000000000015 -1299.47845836193 0.000000000029 -1299.47845836 12 1.293580537182e+03 -7.189845091790e+03 2.522621158991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.493037 -18.796629 -18.739906 -14.024983 -14.024235 -9.969844 -9.952212 -9.949740 -9.943264 -9.940382 -9.917300 -9.914442 -9.910210 -9.908991 -9.905063 -9.904965 -9.904213 -9.902905 -9.902650 -9.902131 -9.899462 -9.881723 -9.880142 -6.463321 -4.680630 -4.679059 -4.678427 -0.962362 -0.905300 -0.889145 -0.867792 -0.792389 -0.743648 -0.709103 -0.699949 -0.699003 -0.675842 -0.659684 -0.645798 -0.607476 -0.581639 -0.577654 -0.572165 -0.554254 -0.538479 -0.536452 -0.519651 -0.512816 -0.484207 -0.478935 -0.461777 -0.454121 -0.426210 -0.421246 -0.410027 -0.400061 -0.397730 -0.392888 -0.391588 -0.381166 -0.372727 -0.372509 -0.365054 -0.362228 -0.358447 -0.347964 -0.341957 -0.335719 -0.332005 -0.326003 -0.322264 -0.314379 -0.306481 -0.305393 -0.298121 -0.295941 -0.294419 -0.293335 -0.290679 -0.281219 -0.270314 -0.252989 -0.251453 -0.235031 -0.222790 -0.214387 -0.211572 -0.188787 -0.068455 -0.041984 -0.035463 -0.009438 0.003131 0.025947 0.039514 0.050050 0.054120 0.061353 0.082676 0.091113 0.094479 0.100773 0.106399 0.111513 0.117884 0.119023 0.122205 0.123990 0.129869 0.132691 0.134819 0.135292 0.138643 0.141298 0.149222 0.153499 0.158812 0.162553 0.169456 0.174175 0.180173 0.182186 0.186320 0.192200 0.194809 0.199898 0.202703 0.205469 0.213443 0.223446 0.230356 0.231752 0.233934 0.247742 0.249746 0.252009 0.255285 0.265046 0.271182 0.273627 0.275788 0.282627 0.286450 0.290495 0.304387 0.308849 0.317012 0.319697 0.323131 0.328707 0.335063 0.338422 0.342533 0.344625 0.351400 0.354259 0.355101 0.362366 0.365178 0.367723 0.374050 0.377585 0.380149 0.389114 0.392043 0.394596 0.400413 0.407816 0.413261 0.417029 0.419592 0.424341 0.431515 0.439369 0.443037 0.451247 0.456033 0.459213 0.461383 0.468437 0.481116 0.490486 0.500103 0.508859 0.533977 0.547610 0.553852 0.562203 0.572090 0.579725 0.588991 0.595404 0.605503 0.616113 0.629619 0.643797 0.660361 0.676803 0.686228 0.701662 0.718981 0.739707 0.758587 0.765425 0.771006 0.784855 0.806875 0.817217 0.825682 0.843450 0.860804 0.874427 0.888405 0.893516 0.907669 0.911105 0.925142 0.942155 0.959640 0.966830 0.974917 0.983766 0.992320 0.997430 1.003290 1.023810 1.051418 1.060747 1.069761 1.076390 1.088794 1.090763 1.098608 1.119232 1.130425 1.138050 1.153411 1.161891 1.172678 1.175736 1.188727 1.190004 1.212555 1.220631 1.238919 1.267540 1.290970 1.297357 1.354801 1.371829 1.393435 1.409744 1.452898 1.458055 1.479429 1.609505 1.774422 4.721317 4.740408 4.805397 6.302493 22.260197 22.430441 22.445665 22.470992 22.555416 22.561753 22.563192 22.572000 22.587690 22.613743 22.622665 22.659017 22.662002 22.676469 22.696005 22.737408 22.763357 22.792878 31.474566 31.506215 41.514794 41.563973 166.673235 106.132998 29.116576 29.118731 22.046213 22.046624 15.957329 15.957937 15.957601 15.956997 15.956720 15.953837 15.953688 15.954405 15.954441 15.954717 15.955605 15.956107 15.957912 15.954567 15.957902 15.952610 15.957572 15.957678 15.607627 14.673935 14.671196 14.674944 2.488905 2.055955 1.764325 2.541667 1.510501 1.578945 1.582970 1.594367 1.423408 1.715849 1.725468 1.744511 1.711716 1.530498 1.445656 1.548895 1.618569 1.356711 1.416864 1.354851 1.515576 1.358864 1.460667 1.090432 1.396953 1.182366 1.160860 1.549943 1.440074 1.368687 1.023793 1.026688 1.603664 1.307585 1.277125 1.350458 1.269418 1.399143 1.212163 1.190364 1.335657 1.409631 1.431683 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AuxInfo=1/0/N:12,13,10,11,23,22,21,20,18,16,15,8,9,19,17,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1,23.4/rA:46P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s17;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000244655 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H23N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.1785609999998 0 1 AuxInfo=1/0/N:12,13,10,11,23,22,21,20,18,16,15,8,9,19,17,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1,23.4/rA:46P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s17;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23317.inp" -scrdir="/scratch/" chk=000244655-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 000244655 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 31 16 16 14 14 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 1 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000058 0.084294 0.025502 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.757953e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2074.1649196367 284 656 284 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.1785609999998 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1.094194 3.942537 2.178482 3.465539 5.377863 4.685773 6.199053 5.911619 4.994805 4.541369 6.594871 6.686833 3.817524 5.658231 6.018594 5.493034 6.922798 7.228709 3.948934 3.116751 4.606023 6.993331 7.251991 8.361714 4.337814 0.000000 6.188966 4.555158 6.778832 6.535211 7.260907 6.465942 7.355554 7.743381 7.182832 6.384438 8.778990 5.042235 9.175431 3.438945 3.945599 2.159911 3.472924 1.096440 2.188602 4.666914 2.743363 4.925128 4.134119 6.126230 6.582572 8.225246 8.504317 6.306190 8.139764 7.017466 7.033401 9.055266 9.491100 4.493159 4.548529 5.393602 8.687228 9.097469 10.254187 5.040685 2.516129 0.000000 5.419040 5.127775 4.503739 6.303430 6.929966 5.845273 7.344746 6.678395 7.916933 6.719816 8.293439 6.434439 7.758092 4.114189 2.724833 4.921350 2.186198 4.662632 3.473032 1.096386 3.936201 2.169144 3.452797 4.812182 6.712397 6.379320 7.754997 7.743928 8.930984 6.930702 7.721276 8.984178 8.985424 5.542230 6.512454 7.325892 7.230062 7.198289 8.675210 2.512652 5.992558 5.620548 0.000000 7.684744 6.288455 7.807112 8.127303 9.004857 7.726647 9.151097 9.076252 9.219894 7.721322 10.479210 6.478985 10.564931 4.914353 4.676788 4.127550 3.476779 2.740041 2.185677 3.936676 1.096863 3.449805 2.168830 7.087131 8.306371 9.374385 9.947796 8.473209 10.240726 8.076762 8.584848 10.827166 11.259650 5.600327 6.337479 6.809076 9.948792 10.377092 11.615062 5.637770 4.853138 2.514283 5.033058 0.000000 7.740885 7.146006 6.973511 8.466983 9.271304 7.826411 9.599191 8.867163 10.112766 8.385673 10.603864 7.817869 10.093106 5.885222 4.664958 6.194987 3.455824 5.378559 3.943781 2.164598 3.437542 1.095697 2.190239 6.793973 8.853099 8.670510 9.902238 9.785261 11.158805 8.451224 9.450178 11.197257 11.360069 6.769638 7.995500 8.487988 9.455491 9.615406 10.999558 4.843506 7.276465 6.003485 2.500985 4.347817 0.000000 8.648721 7.598268 8.305666 9.213321 10.125891 8.604956 10.348707 9.876240 10.653248 8.808049 11.533028 7.838617 11.297159 6.187533 5.386153 5.901909 3.951903 4.674906 3.455455 3.441055 2.167023 2.191358 1.095519 7.727334 9.507842 9.939147 10.839366 10.086025 11.710602 8.946826 9.817552 11.987307 12.333915 6.795746 7.927744 8.272497 10.620632 10.973699 12.282325 6.017780 6.842804 4.843133 4.349937 2.503759 2.513558 0.000000 C18H23N2O2P 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 0 307.1785609999998 AuxInfo=1/0/N:12,13,10,11,23,22,21,20,18,16,15,8,9,19,17,6,7,14,4,5,3,2,1/E:(1,2)(3,4)(12,13)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,21.1,23.4/rA:46P4OO1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s5;s4s6;s5s7;s6;s7;s10;s11;s2;s14;s14;s15;s16;s17s18;s17;s19;s20;s21s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s15;s16;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3335691 0.1457241 0.1227299 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 88961 LenC2= 15281 LenP2D= 46269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.40D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1298.89203648828 -1298.52211933139 0.369917156896 -1298.99886395288 -0.476744621489 -1298.40317496711 0.595688985766 -1299.46359362708 -1.060418659968 -1299.47112828424 -0.007534657163 -1299.47753389699 -0.006405612751 -1299.47811903845 -0.000585141461 -1299.47828805751 -0.000169019054 -1299.47831842093 -0.000030363421 -1299.47832675953 -0.000008338598 -1299.47838095207 -0.000054192545 -1299.47838117125 -0.000000219182 -1299.47838141353 -0.000000242277 -1299.47838171760 -0.000000304071 -1299.47838181290 -0.000000095295 -1299.47838181614 -0.000000003241 -1299.47838181677 -0.000000000633 -1299.47838181680 -0.000000000025 -1299.47838181685 -0.000000000057 -1299.47838182 20 1.293580664497e+03 -7.189845045147e+03 2.522621079196e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518669. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 6.12D+02 1.44D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.55D+02 1.81D+00. 138 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 7.25D-01 7.56D-02. 138 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.54D-04 1.15D-03. 85 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 4.54D-08 1.87D-05. 8 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 3.36D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.41D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 647 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.158 9.540 192.871 14.758 13.544 217.191 558.390 36.386 293.745 49.203 51.835 481.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5269.800S 2018-01-24T07:38:26.000+01:00 -76.49303 -18.79663 -18.73988 -14.02497 -14.02424 -9.96984 -9.95221 -9.94975 -9.94326 -9.94039 -9.91731 -9.91445 -9.91022 -9.90900 -9.90507 -9.90497 -9.90422 -9.90290 -9.90265 -9.90213 -9.89946 -9.88172 -9.88015 -6.46332 -4.68063 -4.67906 -4.67842 -0.96236 -0.90530 -0.88915 -0.86779 -0.79239 -0.74365 -0.70910 -0.69995 -0.69900 -0.67584 -0.65968 -0.64580 -0.60748 -0.58164 -0.57766 -0.57217 -0.55426 -0.53848 -0.53645 -0.51965 -0.51282 -0.48421 -0.47894 -0.46178 -0.45412 -0.42621 -0.42125 -0.41003 -0.40006 -0.39773 -0.39289 -0.39159 -0.38116 -0.37273 -0.37251 -0.36506 -0.36223 -0.35845 -0.34796 -0.34196 -0.33572 -0.33200 -0.32600 -0.32226 -0.31438 -0.30648 -0.30539 -0.29812 -0.29594 -0.29442 -0.29334 -0.29068 -0.28122 -0.27032 -0.25298 -0.25145 -0.23502 -0.22279 -0.21439 -0.21157 -0.18879 -0.06846 -0.04198 -0.03545 -0.00944 0.00314 0.02597 0.03954 0.05005 0.05412 0.06137 0.08268 0.09111 0.09447 0.10077 0.10641 0.11153 0.11788 0.11903 0.12220 0.12399 0.12986 0.13269 0.13482 0.13529 0.13865 0.14129 0.14923 0.15349 0.15881 0.16255 0.16945 0.17417 0.18018 0.18219 0.18631 0.19220 0.19481 0.19990 0.20270 0.20546 0.21344 0.22343 0.23035 0.23173 0.23393 0.24774 0.24974 0.25200 0.25528 0.26504 0.27118 0.27362 0.27579 0.28261 0.28645 0.29051 0.30437 0.30883 0.31700 0.31971 0.32313 0.32872 0.33505 0.33842 0.34252 0.34461 0.35139 0.35425 0.35511 0.36233 0.36516 0.36774 0.37405 0.37758 0.38014 0.38910 0.39206 0.39458 0.40041 0.40784 0.41320 0.41702 0.41960 0.42434 0.43151 0.43939 0.44304 0.45125 0.45604 0.45922 0.46140 0.46847 0.48113 0.49049 0.50011 0.50890 0.53400 0.54759 0.55388 0.56224 0.57211 0.57972 0.58897 0.59540 0.60552 0.61609 0.62963 0.64380 0.66036 0.67681 0.68624 0.70169 0.71899 0.73972 0.75860 0.76543 0.77101 0.78487 0.80690 0.81723 0.82569 0.84347 0.86080 0.87441 0.88841 0.89353 0.90767 0.91112 0.92517 0.94217 0.95964 0.96682 0.97493 0.98377 0.99232 0.99739 1.00329 1.02383 1.05141 1.06075 1.06977 1.07639 1.08879 1.09076 1.09861 1.11923 1.13042 1.13805 1.15341 1.16188 1.17266 1.17573 1.18872 1.19000 1.21256 1.22065 1.23890 1.26754 1.29095 1.29735 1.35479 1.37185 1.39342 1.40976 1.45292 1.45811 1.47943 1.60953 1.77444 4.72132 4.74041 4.80538 6.30249 22.26019 22.43044 22.44566 22.47099 22.55541 22.56175 22.56319 22.57200 22.58769 22.61374 22.62266 22.65901 22.66200 22.67647 22.69600 22.73740 22.76335 22.79287 31.47457 31.50622 41.51481 41.56398 166.67324 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 P O O N N 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 H 1.232043 -0.554696 -0.606543 -0.446902 -0.461123 -0.007059 -0.037004 -0.473934 -0.442580 -0.394247 -0.387850 -0.673299 -0.680100 0.366333 -0.549511 -0.409845 0.398637 -0.401478 0.374073 -0.412814 -0.411375 -0.244663 -0.243851 0.270628 0.272283 0.272947 0.248038 0.265042 0.241875 0.202482 0.209333 0.200840 0.210938 0.216102 0.234144 0.212572 0.209108 0.246894 0.213435 0.315601 0.250692 0.238334 0.245039 0.237230 0.227409 0.226820 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 P O O N N C C C C C C C C C C C C C C C C C C 1.232043 -0.554696 -0.606543 -0.446902 -0.461123 0.263569 0.235278 0.047051 0.064337 0.017569 0.023928 -0.010481 -0.010663 0.366333 -0.233910 -0.159153 0.398637 -0.163144 0.374073 -0.167775 -0.174145 -0.017254 -0.017030 0.00000 1.20012810e-01 5.64483740e-01 7.86503017e-01 3.24158018e+02 9.54000778e+00 1.92870620e+02 1.47575194e+01 1.35435132e+01 2.17191354e+02 -10.2308 -8.2280 -5.0917 -0.0014 -0.0012 -0.0009 8.9226 11.1321 22.4322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.7382 9.9028 21.8719 32.7684 47.0005 58.9261 73.8090 79.9602 89.8727 104.9066 120.1333 146.2679 173.9104 182.0265 195.2936 217.2130 222.4521 231.8297 262.4858 275.8072 300.4945 317.1077 336.3496 364.9304 383.3545 401.4469 402.7065 421.7631 440.2033 474.4600 480.0961 491.1729 511.1826 532.2655 561.2537 603.3975 621.3966 631.0910 648.7210 723.2143 745.5569 754.5822 758.6424 759.0590 783.1750 797.2809 802.6652 823.3071 829.7046 843.6668 874.1648 896.2828 907.3812 922.8221 937.5200 949.0172 953.6480 955.9847 957.3367 972.3635 990.4200 1015.3849 1022.9796 1023.3793 1028.0007 1049.7122 1053.4775 1088.6479 1089.6043 1115.7339 1118.6525 1125.6686 1135.2390 1136.8829 1144.6784 1155.7511 1169.6836 1172.1784 1173.0045 1233.2188 1236.1765 1245.2334 1255.6951 1260.8545 1262.8634 1274.9743 1307.8510 1309.4426 1350.6834 1386.2253 1386.4868 1398.1138 1400.4077 1408.4684 1422.4524 1437.0269 1452.8685 1454.5930 1456.6939 1459.5892 1460.2902 1476.0040 1476.6230 1485.0125 1486.6060 1514.1384 1581.3969 1598.2093 1635.2572 2981.9554 2981.9902 2984.7331 2984.9483 3039.8452 3041.1213 3075.5759 3076.5292 3078.9951 3083.6128 3084.3726 3086.6356 3090.1927 3090.5953 3118.7905 3125.7944 3127.9690 3142.2336 3143.5681 3161.3648 3166.2009 3190.3597 3193.8136 3.2305 4.8949 3.7206 3.7418 4.1167 3.5106 2.6506 3.3603 3.3192 4.4596 3.3320 4.6411 3.2843 3.6963 1.8899 5.8289 1.3595 1.7517 3.9594 3.8959 4.4824 4.1960 3.0703 4.4740 2.9157 3.1968 2.8256 4.8028 4.0960 3.8411 2.9227 5.0518 6.2387 3.6246 5.3118 8.3077 6.8648 5.9066 2.9718 3.2093 2.3349 6.3276 1.4521 3.7949 2.6720 1.3307 1.3130 1.3886 2.3813 2.9857 1.5196 5.3886 4.9376 1.5251 3.0667 4.1488 1.4044 1.3712 1.2270 1.4081 1.3418 3.9405 1.7063 1.7751 1.6113 1.8259 2.2401 1.6086 1.5870 1.5967 1.3972 1.3200 1.4370 1.4301 1.2737 1.8234 1.9453 1.8617 1.1139 2.2904 1.7347 1.7495 1.6573 1.2195 1.2195 1.8145 1.3471 1.3457 1.7742 1.4010 1.4591 1.5746 1.5320 5.1071 4.1885 3.3049 1.0877 1.0860 2.1392 1.1892 1.1784 1.0479 1.0436 1.0592 1.0606 3.7824 7.6338 5.6585 6.7232 1.0511 1.0410 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