Gaussian 09 GINC-KIMIK2020 CBGUSER 000135676 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 298.2334999999998 0 1 AuxInfo=1/0/N:18,19,24,22,23,16,20,21,14,12,13,15,6,5,17,9,8,11,7,10,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:45O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4;s7;s7;s1s3s8;s4;s8;s9;s9;s11s13;s12s14;s11;s2;s2;s17;s17;s20;s21;s22s23;s5;s5;s6;s6;s3;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9440.inp" -scrdir="/scratch/" chk=000135676.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135676 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 10 5 18 19 6 10 29 7 11 6 25 26 27 28 8 9 10 12 13 14 15 17 16 30 15 31 16 32 33 34 20 21 35 36 37 38 39 40 22 41 23 42 24 43 24 44 45 1.2415 1.4573 1.4642 1.4642 1.4453 1.3976 1.0162 1.3464 1.3528 1.5216 1.0978 1.0987 1.0933 1.096 1.3922 1.4107 1.459 1.3971 1.4013 1.4052 1.3801 1.4436 1.3892 1.0871 1.3873 1.0877 1.392 1.0878 1.0843 1.0857 1.3965 1.3964 1.0971 1.0962 1.0943 1.0957 1.0959 1.0961 1.3948 1.0867 1.3949 1.0875 1.3948 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 18 6 6 10 7 2 2 2 6 6 25 3 3 3 5 5 27 4 4 8 7 7 10 7 7 13 1 1 3 4 4 15 8 8 16 9 9 15 9 9 16 11 11 13 12 12 14 11 11 20 2 2 2 35 35 36 2 2 2 38 38 39 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 19 19 10 29 29 11 6 25 26 25 26 26 5 27 28 27 28 28 8 9 9 10 12 12 13 14 14 3 8 8 15 17 17 16 30 30 15 31 31 16 32 32 13 33 33 14 34 34 20 21 21 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 110.6428 110.653 110.2488 123.3965 117.8181 118.7776 118.2173 110.3404 109.7711 111.4155 108.7996 109.8296 106.5832 111.229 104.3013 109.0119 112.7242 110.9277 108.3768 120.0957 121.8461 118.0583 120.5676 121.6205 117.8118 118.0832 120.3273 121.5895 122.843 120.316 116.8316 124.1088 114.8852 121.0059 120.0149 120.6591 119.3259 120.2055 120.678 119.1155 120.4002 120.6138 118.986 117.5391 123.6659 118.7753 119.5787 120.2399 120.1814 120.1209 120.113 119.7662 110.2941 112.5431 111.9445 107.5186 104.7001 109.4594 110.6309 110.5444 112.1596 106.5465 108.4207 108.3401 120.1209 122.3799 117.479 120.1162 121.7951 118.0853 119.9969 120.0385 119.9636 119.997 120.0015 120.0014 120.0027 120.006 119.9913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 5 5 5 19 19 19 5 5 5 18 18 18 10 10 10 29 29 29 6 6 29 29 11 11 7 7 2 2 2 25 25 25 26 26 26 4 4 9 9 4 4 8 8 7 7 12 12 7 7 10 10 7 7 14 14 7 7 13 13 4 4 17 17 4 4 15 15 8 8 30 30 9 9 31 31 9 9 32 32 11 11 21 21 11 11 20 20 17 17 41 41 17 17 42 42 20 20 43 43 21 21 44 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 5 5 5 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 10 10 10 10 7 7 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 25 26 6 25 26 35 36 37 35 36 37 38 39 40 38 39 40 5 27 28 5 27 28 1 8 1 8 8 9 15 17 3 27 28 3 27 28 3 27 28 10 12 10 12 13 14 13 14 1 3 1 3 16 30 16 30 15 31 15 31 16 32 16 32 13 33 13 33 20 21 20 21 14 34 14 34 11 33 11 33 12 34 12 34 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 -58.3907 -178.2897 63.8862 179.1132 59.2141 -58.61 -170.7294 -50.664 73.1235 -47.9976 72.0677 -164.1447 -176.5106 -58.7308 62.2974 60.7636 178.5434 -60.4284 89.9928 -148.2246 -32.6329 -88.9742 32.8083 148.4001 0.0013 -178.8894 178.9591 0.0684 -179.9941 0.0144 -0.0141 179.9485 178.7956 62.0522 -59.6898 -60.7211 -177.4644 60.7935 55.5905 -61.1528 177.1051 -0.0487 -179.9881 179.9431 0.0037 -0.0051 179.9864 -179.9967 -0.0052 -88.8551 90.0653 91.0865 -89.9931 0.0081 179.9638 -179.9329 0.0228 -0.0053 -179.6512 -179.9967 0.3574 -0.005 -179.9874 179.9862 0.0039 0.004 178.3649 -179.9564 -1.5955 150.0357 -29.9758 -30.0005 149.988 -0.0183 179.9878 -179.9746 0.0315 0.0059 -178.4378 179.6573 1.2136 0.0168 -179.9893 179.9995 -0.0067 179.9904 -1.6859 0.0019 178.3256 -179.986 -0.672 0.0025 179.3165 -0.0031 179.6175 -178.4075 1.2131 -0.0056 179.8875 -179.3448 0.5484 0.0 179.9419 -179.6209 0.321 0.0044 -179.9375 -179.8887 0.1694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14870 LenP2D= 46141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.72D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00299 0.00386 0.00643 0.00751 0.00891 0.00941 0.01491 0.01896 0.01980 0.01999 0.02035 0.02056 0.02111 0.02127 0.02144 0.02146 0.02154 0.02156 0.02157 0.02159 0.02162 0.02173 0.02183 0.02203 0.02222 0.02241 0.02291 0.02309 0.02357 0.02464 0.02780 0.04300 0.04555 0.05088 0.05583 0.05679 0.06774 0.07044 0.07131 0.07438 0.07496 0.09354 0.09537 0.12691 0.12881 0.14217 0.15611 0.15804 0.15931 0.15979 0.15995 0.15997 0.16000 0.16001 0.16006 0.16012 0.16018 0.16035 0.16064 0.16133 0.16170 0.16479 0.17836 0.18963 0.21291 0.21850 0.21940 0.22004 0.22220 0.22603 0.23108 0.23550 0.23774 0.24320 0.24787 0.25044 0.25575 0.26214 0.26699 0.30253 0.32909 0.33794 0.33937 0.33962 0.34066 0.34106 0.34137 0.34153 0.34301 0.34375 0.34459 0.34710 0.35073 0.35086 0.35174 0.35257 0.35264 0.35267 0.35298 0.35322 0.35612 0.36041 0.36586 0.37969 0.38718 0.38973 0.39742 0.41132 0.41239 0.42280 0.42831 0.43194 0.44430 0.45102 0.45444 0.46182 0.46424 0.46468 0.46526 0.46622 0.47110 0.47134 0.48389 0.50107 0.53523 0.56932 0.83772 0.86219 RFO step: Lambda=-8.03092440D-09. 1 2 3 0.00153063 0.00000150 0.00000000 0.00000096 0.00000003 0.00000003 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 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 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 2.41459 2.79449 2.78795 2.79012 2.77124 2.59561 1.97254 2.62376 2.55846 2.93218 2.08734 2.12119 2.08810 2.08439 2.73515 2.74159 2.87763 2.65203 2.70719 2.70092 2.71864 2.81619 2.69240 2.07027 2.62918 2.07156 2.63927 2.07224 2.06531 2.06912 2.68650 2.68764 2.08780 2.12028 2.08584 2.08903 2.08612 2.11739 2.66671 2.07040 2.66341 2.06932 2.67216 2.07024 2.67455 2.07050 2.07023 1.97596 1.97288 1.95421 2.12726 2.14512 2.00944 2.10773 1.95658 1.89824 1.95499 1.87388 1.90531 1.87109 1.95337 1.88864 1.90729 1.93139 1.88832 1.89397 2.09745 2.10647 2.07927 2.19288 2.06870 2.02160 2.05142 2.09678 2.13496 2.15477 2.10480 2.02345 2.11527 2.04799 2.11983 2.13235 2.03600 2.11484 2.10202 2.07764 2.10344 2.09257 2.08007 2.11054 2.08343 2.09423 2.10488 2.09664 2.08591 2.10063 2.11802 2.09538 2.06978 1.91407 1.97187 1.92881 1.88461 1.87779 1.88376 1.91298 1.91350 1.98246 1.88435 1.88124 1.88661 2.10584 2.09751 2.07931 2.10720 2.07457 2.10114 2.09888 2.08977 2.09451 2.09818 2.09005 2.09493 2.08647 2.09776 2.09895 -1.34753 2.86629 0.80134 2.69011 0.62074 -1.44420 3.05286 -1.12708 0.98555 -0.97520 1.12804 -3.04251 -3.03885 -0.97340 1.13910 0.98761 3.05305 -1.11763 1.49695 -2.65357 -0.59432 -1.58558 0.54709 2.60634 0.01016 3.13240 3.09698 -0.06396 3.13778 -0.00487 0.00846 -3.11843 3.07576 0.96773 -1.10507 -1.12371 3.05144 0.97864 0.89913 -1.20890 3.00148 0.01198 -3.13087 -3.12858 0.01176 -0.00083 3.13504 3.13971 -0.00760 -3.07556 0.08478 0.06725 -3.05559 -0.00817 3.13352 3.13229 -0.00920 0.00291 3.13079 -3.13284 -0.00495 -0.00057 -3.14054 3.13503 -0.00494 -0.00626 -3.10968 3.12002 0.01660 -2.69498 0.44303 0.46136 -2.68381 -0.00001 -3.13905 3.14148 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0.00003 -0.00013 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 0.00009 0.00006 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00003 -0.00003 -0.00004 -0.00006 0.00000 -0.00001 -0.00010 -0.00002 0.00003 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00016 0.00007 -0.00001 -0.00004 0.00009 -0.00001 -0.00008 0.00006 0.00007 0.00002 -0.00005 -0.00002 0.00007 -0.00002 0.00002 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00005 0.00005 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00005 0.00000 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00005 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00088 -0.00089 -0.00095 -0.00115 -0.00116 -0.00123 -0.00063 -0.00058 -0.00064 -0.00031 -0.00027 -0.00032 0.00015 0.00012 0.00014 -0.00010 -0.00013 -0.00011 -0.00060 -0.00065 -0.00066 -0.00147 -0.00152 -0.00153 -0.00039 -0.00047 0.00041 0.00033 -0.00001 0.00003 0.00011 -0.00001 -0.00060 -0.00059 -0.00054 -0.00057 -0.00055 -0.00050 -0.00060 -0.00058 -0.00053 0.00008 0.00001 0.00004 -0.00003 -0.00011 -0.00004 -0.00007 0.00000 -0.00036 -0.00028 -0.00029 -0.00021 0.00004 0.00005 -0.00003 -0.00001 0.00006 0.00010 -0.00001 0.00002 0.00002 0.00003 0.00010 0.00010 -0.00016 -0.00025 -0.00004 -0.00013 -0.00039 -0.00034 -0.00050 -0.00045 -0.00002 -0.00001 -0.00003 -0.00003 0.00007 0.00016 0.00003 0.00012 -0.00001 -0.00002 -0.00002 -0.00003 0.00004 -0.00005 -0.00001 -0.00010 -0.00005 0.00000 0.00000 0.00005 -0.00001 -0.00001 0.00008 0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00004 0.00003 -0.00004 -0.00003 -0.00005 -0.00004 2.41462 2.79446 2.78791 2.79006 2.77123 2.59560 1.97244 2.62374 2.55849 2.93222 2.08732 2.12115 2.08808 2.08440 2.73517 2.74163 2.87761 2.65204 2.70717 2.70092 2.71861 2.81621 2.69241 2.07027 2.62919 2.07156 2.63926 2.07224 2.06531 2.06913 2.68649 2.68766 2.08781 2.12028 2.08585 2.08904 2.08612 2.11739 2.66672 2.07039 2.66340 2.06932 2.67215 2.07024 2.67456 2.07050 2.07024 1.97599 1.97304 1.95428 2.12724 2.14508 2.00953 2.10772 1.95650 1.89830 1.95506 1.87390 1.90526 1.87107 1.95344 1.88862 1.90731 1.93133 1.88832 1.89396 2.09745 2.10648 2.07926 2.19289 2.06871 2.02158 2.05141 2.09678 2.13498 2.15471 2.10481 2.02350 2.11526 2.04794 2.11988 2.13234 2.03601 2.11483 2.10203 2.07766 2.10341 2.09258 2.08008 2.11053 2.08344 2.09428 2.10483 2.09664 2.08591 2.10063 2.11808 2.09532 2.06978 1.91411 1.97190 1.92880 1.88461 1.87778 1.88371 1.91297 1.91351 1.98249 1.88433 1.88124 1.88660 2.10584 2.09753 2.07930 2.10720 2.07456 2.10116 2.09889 2.08976 2.09452 2.09818 2.09006 2.09492 2.08647 2.09777 2.09895 -1.34841 2.86540 0.80039 2.68896 0.61958 -1.44543 3.05223 -1.12767 0.98491 -0.97551 1.12777 -3.04283 -3.03870 -0.97328 1.13923 0.98750 3.05293 -1.11775 1.49634 -2.65422 -0.59498 -1.58705 0.54557 2.60481 0.00976 3.13193 3.09739 -0.06363 3.13777 -0.00485 0.00857 -3.11843 3.07515 0.96714 -1.10561 -1.12428 3.05089 0.97814 0.89853 -1.20948 3.00095 0.01206 -3.13086 -3.12853 0.01174 -0.00095 3.13501 3.13964 -0.00760 -3.07592 0.08450 0.06696 -3.05580 -0.00813 3.13357 3.13226 -0.00921 0.00297 3.13089 -3.13285 -0.00493 -0.00055 -3.14051 3.13512 -0.00484 -0.00641 -3.10992 3.11998 0.01647 -2.69537 0.44269 0.46086 -2.68426 -0.00003 -3.13906 3.14144 0.00241 0.00051 3.10378 -3.12721 -0.02394 0.00445 -3.13973 -3.13880 0.00020 3.13430 0.02773 -0.00381 -3.11038 -3.13924 0.02740 -0.00109 -3.11763 0.00573 -3.12868 3.11266 -0.02175 0.00408 -3.13017 3.12025 -0.01400 -0.00269 3.13842 3.13170 -0.01038 -0.00219 3.13989 3.13204 -0.00907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.007772 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.671663e-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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 10 5 18 19 6 10 29 7 11 6 25 26 27 28 8 9 10 12 13 14 15 17 16 30 15 31 16 32 33 34 20 21 35 36 37 38 39 40 22 41 23 42 24 43 24 44 45 1.2777 1.4788 1.4753 1.4765 1.4665 1.3735 1.0438 1.3884 1.3539 1.5516 1.1046 1.1225 1.105 1.103 1.4474 1.4508 1.5228 1.4034 1.4326 1.4293 1.4386 1.4903 1.4248 1.0955 1.3913 1.0962 1.3966 1.0966 1.0929 1.0949 1.4216 1.4222 1.1048 1.122 1.1038 1.1055 1.1039 1.1205 1.4112 1.0956 1.4094 1.095 1.414 1.0955 1.4153 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 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 5 5 18 6 6 10 7 2 2 2 6 6 25 3 3 3 5 5 27 4 4 8 7 7 10 7 7 13 1 1 3 4 4 15 8 8 16 9 9 15 9 9 16 11 11 13 12 12 14 11 11 20 2 2 2 35 35 36 2 2 2 38 38 39 17 17 22 17 17 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 19 19 10 29 29 11 6 25 26 25 26 26 5 27 28 27 28 28 8 9 9 10 12 12 13 14 14 3 8 8 15 17 17 16 30 30 15 31 31 16 32 32 13 33 33 14 34 34 20 21 21 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 113.2139 113.0379 111.9678 121.8827 122.9062 115.1324 120.764 112.1039 108.7613 112.0127 107.3653 109.1662 107.2054 111.9198 108.2109 109.2795 110.6607 108.1925 108.5163 120.1749 120.6917 119.1334 125.643 118.5279 115.829 117.538 120.1367 122.3244 123.4591 120.5961 115.9354 121.1958 117.3413 121.4574 122.1749 116.654 121.1711 120.437 119.0398 120.5185 119.8955 119.1793 120.9251 119.372 119.9908 120.6006 120.1284 119.5139 120.3575 121.3538 120.0563 118.5896 109.6683 112.9797 110.5126 107.9801 107.5892 107.9315 109.6054 109.6355 113.5865 107.9653 107.7873 108.0946 120.6557 120.1786 119.1356 120.7336 118.8643 120.3864 120.2571 119.735 120.0066 120.2171 119.751 120.0307 119.546 120.1929 120.2611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 5 5 5 19 19 19 5 5 5 18 18 18 10 10 10 29 29 29 6 6 29 29 11 11 7 7 2 2 2 25 25 25 26 26 26 4 4 9 9 4 4 8 8 7 7 12 12 7 7 10 10 7 7 14 14 7 7 13 13 4 4 17 17 4 4 15 15 8 8 30 30 9 9 31 31 9 9 32 32 11 11 21 21 11 11 20 20 17 17 41 41 17 17 42 42 20 20 43 43 21 21 44 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 5 5 5 18 18 18 18 18 18 19 19 19 19 19 19 6 6 6 6 6 6 10 10 10 10 7 7 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 25 26 6 25 26 35 36 37 35 36 37 38 39 40 38 39 40 5 27 28 5 27 28 1 8 1 8 8 9 15 17 3 27 28 3 27 28 3 27 28 10 12 10 12 13 14 13 14 1 3 1 3 16 30 16 30 15 31 15 31 16 32 16 32 13 33 13 33 20 21 20 21 14 34 14 34 11 33 11 33 12 34 12 34 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 -77.2076 164.2264 45.9136 154.1321 35.5661 -82.7468 174.9161 -64.5772 56.4679 -55.8748 64.6319 -174.3231 -174.1133 -55.772 65.2654 56.5857 174.927 -64.0356 85.7688 -152.0385 -34.0521 -90.847 31.3457 149.3321 0.5819 179.4735 177.4439 -3.6645 179.7815 -0.2792 0.4847 -178.6726 176.228 55.4467 -63.3161 -64.3839 174.8349 56.0721 51.5162 -69.265 171.9721 0.6861 -179.3858 -179.2542 0.6739 -0.0477 179.6248 179.8923 -0.4352 -176.2168 4.8574 3.8533 -175.0724 -0.4681 179.5377 179.467 -0.5272 0.1665 179.3813 -179.4984 -0.2836 -0.0325 -179.9396 179.6239 -0.2832 -0.3586 -178.1714 178.7638 0.951 -154.411 25.3836 26.4341 -153.7713 -0.0006 -179.8542 179.9934 0.1397 0.0253 177.8245 -179.1778 -1.3786 0.2555 -179.8922 -179.8392 0.0132 179.5799 1.5915 -0.2177 -178.2061 -179.8628 1.5701 -0.0625 -178.6296 0.3285 -179.2593 178.3377 -1.2501 0.233 -179.3472 178.7783 -0.8019 -0.1558 179.8171 179.4309 -0.5962 -0.1232 179.904 179.4558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2334999999998 AuxInfo=1/0/N:18,19,24,22,23,16,20,21,14,12,13,15,6,5,17,9,8,11,7,10,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:45O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4;s7;s7;s1s3s8;s4;s8;s9;s9;s11s13;s12s14;s11;s2;s2;s17;s17;s20;s21;s22s23;s5;s5;s6;s6;s3;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.608566 0.000000 2.318697 3.724629 0.000000 3.351373 5.863884 3.429272 0.000000 3.527951 1.457284 2.448805 4.455323 0.000000 2.871037 2.445501 1.445266 4.504405 1.521601 0.000000 3.215386 6.429938 3.289893 1.346434 4.990168 4.615406 0.000000 2.344879 5.924785 2.433622 2.372988 4.550209 3.797878 1.392210 0.000000 4.478286 7.800382 4.533694 2.409836 6.350781 5.923062 1.410686 2.403303 0.000000 1.241470 4.604913 1.397557 2.810832 3.319733 2.503102 2.476462 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7.750762 7.386412 9.294940 9.137149 8.971126 8.646026 7.655074 0.000000 5.575889 1.464221 4.851041 6.314171 2.402670 3.752999 7.121918 6.858493 8.475836 5.625235 7.033191 7.987006 9.018342 9.415645 8.374719 9.200191 6.531780 2.402495 0.000000 6.424198 7.794788 6.689361 3.591359 6.685671 7.389200 4.728973 5.936064 5.052348 6.230158 2.461248 7.147234 4.283376 6.436300 2.921753 7.362215 1.396520 8.897559 7.559240 0.000000 5.088634 5.473729 4.868506 2.785670 4.410733 5.306106 4.110299 4.956251 4.988150 4.796549 2.461064 6.317655 4.789756 6.346765 3.672189 6.913826 1.396420 6.521230 5.244757 2.415902 0.000000 7.286944 8.005792 7.524173 4.734306 7.085816 8.015562 5.968973 7.088824 6.407698 7.185597 3.739689 8.365450 5.667511 7.801553 4.295013 8.678446 2.418819 9.146403 7.515662 1.394792 2.789738 0.000000 6.142008 5.770185 5.963913 4.156474 4.996476 6.148473 5.491891 6.291259 6.357289 5.985441 3.739627 7.668888 6.059385 7.727946 4.836956 8.301550 2.418780 6.856797 5.181652 2.789650 1.394913 2.415984 0.000000 7.164237 7.096524 7.212718 4.960104 6.351523 7.473335 6.287070 7.240355 6.964396 7.080812 4.236576 8.593310 6.426887 8.367294 5.086911 9.092412 2.792950 8.220767 6.429514 2.415841 2.415991 1.394825 1.394874 0.000000 3.060649 2.100261 2.698008 3.908466 1.097781 2.144059 4.606060 4.314414 6.000608 3.107409 4.859674 5.512051 6.663840 6.914296 6.185887 6.709287 4.725396 3.357500 2.644780 5.927439 3.768151 6.309179 4.343959 5.627898 0.000000 4.160662 2.121324 2.674767 4.271276 1.098691 2.157915 4.887981 4.660749 6.159850 3.679411 5.113243 5.762639 6.775585 7.032725 6.329661 6.863770 5.020590 2.707199 2.665265 6.307926 3.954063 6.693044 4.543231 5.934823 1.760885 0.000000 3.809489 2.756306 2.016092 5.290065 2.189908 1.093261 5.282587 4.407667 6.489402 3.280011 6.473891 4.986891 7.511677 6.895587 7.516100 6.242033 6.846192 2.559852 4.119286 8.217029 6.079382 8.844505 6.903943 8.264228 3.077346 2.538924 0.000000 2.578515 2.712539 2.078988 5.001137 2.169791 1.096048 5.035903 4.064989 6.354513 2.647976 6.269677 4.731898 7.419783 6.800310 7.394659 6.106084 6.616155 3.228158 4.069759 7.908935 5.937538 8.531115 6.744126 8.015341 2.495685 3.074835 1.775411 0.000000 3.208218 4.252507 1.016156 3.526675 2.979400 2.119450 3.277285 2.578299 4.342304 2.086402 4.686428 3.251504 5.362159 4.771370 5.520147 4.319486 5.386817 4.469686 5.314867 6.777296 4.987584 7.659132 6.132432 7.382382 3.382915 2.845312 2.263535 2.941180 0.000000 3.258420 6.853806 3.309349 4.534950 5.686136 4.448970 3.418613 2.163925 3.875892 2.656006 5.718327 1.087132 5.276999 3.385854 6.079851 2.142671 6.892268 7.210367 8.057420 8.079852 7.072340 9.246731 8.380773 9.379684 5.695644 5.967638 4.731833 4.429565 3.402292 0.000000 6.526852 9.601322 6.568676 3.869946 8.153132 7.923934 3.408632 4.566230 2.168406 5.866198 3.354451 4.846566 1.087698 2.705003 2.139175 4.090601 4.591113 10.316807 10.085502 4.959984 5.746013 6.325233 6.958807 7.205562 7.746514 7.804925 8.473648 8.430652 6.275231 5.917821 0.000000 6.043051 9.638157 6.081491 4.575319 8.206455 7.521704 3.431556 3.862859 2.171329 5.320950 4.796994 3.383669 2.705462 1.087781 4.086206 2.142028 6.231464 10.173505 10.451223 6.941908 7.124094 8.329992 8.482514 9.014988 7.968318 8.035936 7.922010 7.879057 5.769291 4.274792 2.504424 0.000000 6.648088 8.914851 6.687951 3.405301 7.563772 7.800477 3.847701 5.239697 3.391881 6.127334 2.177009 6.074908 2.132679 4.579405 1.084256 5.803376 2.745485 9.792943 9.052608 2.713577 4.043662 3.997584 4.996898 4.978272 7.012194 7.108615 8.473779 8.389129 6.503598 7.143364 2.438547 4.768388 0.000000 5.270586 9.011056 5.304697 5.253848 7.709100 6.638456 3.907636 3.399220 3.411916 4.596200 6.029062 2.151217 4.599114 2.153087 5.815083 1.085698 7.430015 9.372993 10.095168 8.408561 7.995882 9.738372 9.384450 10.174363 7.641720 7.763459 6.887482 6.788999 5.092629 2.468438 4.791603 2.464942 6.723049 0.000000 6.459050 2.112363 5.251560 7.780661 3.354286 3.893303 8.246795 7.639780 9.562637 6.350333 8.712375 8.454732 10.340896 10.227460 9.961674 9.728563 8.510436 1.097137 2.565905 9.695870 7.307031 9.826703 7.479688 8.805213 4.190886 3.657234 3.598553 4.123535 5.566025 8.244258 11.370357 11.266750 10.751940 10.445215 0.000000 5.896189 2.139207 4.204528 6.656032 2.624107 3.120474 7.076296 6.574055 8.301739 5.473258 7.539626 7.394930 9.033364 8.967513 8.697332 8.562962 7.445900 1.096150 2.788137 8.700601 6.304135 8.958650 6.655673 8.034671 3.657630 2.466498 2.672981 3.792080 4.257606 7.307208 10.019176 9.960887 9.473030 9.299849 1.768975 0.000000 5.324741 2.130522 3.971414 6.973886 2.789950 2.628712 7.188534 6.384956 8.463542 5.115773 8.067475 7.022795 9.401691 8.955302 9.233386 8.311109 8.149960 1.094311 3.356223 9.446223 7.129865 9.820291 7.618484 8.991271 3.759217 3.252847 2.090743 2.818931 4.288967 6.699066 10.401116 9.992073 10.126036 8.943206 1.735096 1.788374 0.000000 6.428890 2.115433 5.776819 7.388511 3.360392 4.556262 8.178292 7.852052 9.543687 6.562878 8.110050 8.934896 10.105982 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13249 0.85920 0.97361 0.85202 1.29161 1.03258 1.06697 0.42133 0.37405 0.22053 1.15938 0.83089 0.83622 0.72611 0.92472 0.94266 1.15482 0.07813 0.08048 0.30586 1.15917 0.83115 0.82688 0.68725 0.96760 1.17184 0.97431 0.10602 0.50103 0.13536 1.15968 0.83026 0.88264 0.75739 1.13863 0.94592 0.86894 0.28198 -0.12925 0.26480 1.17431 0.81415 0.73776 0.59095 0.81352 0.89257 0.94859 0.04323 0.07060 0.25681 1.17425 0.81420 0.73454 0.63161 0.77838 0.90825 0.97996 0.06793 0.10273 0.21785 1.17423 0.81360 0.76719 0.35261 0.93132 0.90531 0.80982 0.16014 0.15122 0.20115 1.17423 0.81369 0.75895 0.37783 0.92394 0.94112 0.79290 -0.08155 -0.14205 0.19792 1.17424 0.81378 0.76071 0.34568 0.92356 0.94334 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1.17437 0.81409 0.75421 0.51553 0.92315 0.93219 0.77194 0.03157 0.10102 0.23609 1.17437 0.81407 0.75508 0.51393 0.93706 0.92137 0.76829 0.16023 -0.03324 0.22791 1.17439 0.81411 0.75703 0.51556 0.91806 0.93936 0.76486 0.01001 0.13369 0.21775 0.51682 0.20749 0.51963 0.32025 0.52327 0.25263 0.51061 0.22359 0.49946 0.19561 0.51843 0.22088 0.51969 0.23264 0.51943 0.23805 0.51861 0.22512 0.51997 0.23962 0.51640 0.25778 0.51776 0.29194 0.51955 0.23861 0.51704 0.25324 0.51651 0.24654 0.51846 0.29430 0.52165 0.23993 0.51607 0.22098 0.52088 0.24775 0.52076 0.24870 0.52061 0.24550 1.8748 0.1678 -5.1651 5.4974 -117.9786 -121.4139 -151.9816 -3.4986 8.2626 9.7863 12.4794 9.0441 -21.5236 -3.4986 8.2626 9.7863 99.5581 -7.8846 -5.0365 37.4568 6.4433 -41.7261 21.4580 2.2629 4.4179 -3.3080 -6233.9925 -4903.3098 -477.6642 -54.4964 43.2509 -37.9987 73.2273 -13.6566 11.1363 -1864.6104 -1257.7317 -1092.4885 65.9365 17.9754 2.8974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2334999999998 AuxInfo=1/0/N:18,19,24,22,23,16,20,21,14,12,13,15,6,5,17,9,8,11,7,10,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:45O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4;s7;s7;s1s3s8;s4;s8;s9;s9;s11s13;s12s14;s11;s2;s2;s17;s17;s20;s21;s22s23;s5;s5;s6;s6;s3;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611190 0.000000 2.335484 3.807849 0.000000 4.304502 6.095252 2.689745 0.000000 3.469235 1.478778 2.501407 4.742569 0.000000 2.858228 2.514200 1.466475 4.002775 1.551645 0.000000 3.778169 6.628903 2.969281 1.388435 5.197372 4.432090 0.000000 2.435601 6.026175 2.456622 2.458222 4.612891 3.841272 1.447377 0.000000 4.932534 8.059061 4.414595 2.467555 6.613220 5.879509 1.450786 2.498852 0.000000 1.277746 4.632185 1.373538 3.032897 3.296081 2.482931 2.642435 1.522775 3.939735 0.000000 5.658208 7.059439 3.935121 1.353878 5.782813 5.119355 2.384062 3.703751 2.822718 4.386536 0.000000 2.790480 7.032820 3.702754 3.721268 5.659628 4.959275 2.450430 1.403396 2.824173 2.480028 4.834430 0.000000 6.208137 8.837542 5.300206 2.822837 7.424333 6.719712 2.465541 3.789952 1.432584 5.107219 2.443128 4.255990 0.000000 5.094834 8.824378 5.210970 3.765952 7.372464 6.655742 2.495938 2.873172 1.429267 4.390557 4.251216 2.445022 2.506950 0.000000 6.515152 8.414695 5.120314 2.433187 7.083702 6.415221 2.809500 4.256873 2.451008 5.293015 1.438642 5.076955 1.391301 3.770246 0.000000 4.213833 8.375806 4.926331 4.242512 6.965487 6.271373 2.854107 2.475669 2.446074 3.823923 5.066531 1.424756 3.771369 1.396642 4.896735 0.000000 6.484836 6.900152 4.411445 2.430478 5.819399 5.270270 3.726665 4.885040 4.312382 5.223615 1.490263 6.139752 3.817173 5.740211 2.555051 6.508874 0.000000 5.748690 1.475320 4.436204 6.378960 2.466421 3.167573 7.171684 6.820028 8.597159 5.529745 7.128420 7.977359 9.181336 9.534767 8.547579 9.261170 6.664896 0.000000 5.315251 1.476467 4.936315 7.159974 2.464876 3.794719 7.587706 6.898106 8.968187 5.535053 8.132632 7.763935 9.792992 9.633819 9.435574 9.098423 8.013115 2.446678 0.000000 7.823975 8.107174 5.736836 3.699539 7.125501 6.529947 4.891648 6.140245 5.218693 6.557166 2.539026 7.331381 4.408370 6.629673 3.032585 7.552225 1.421636 7.705969 9.252437 0.000000 6.221476 5.770393 3.994891 2.874712 4.835070 4.524650 4.243232 5.101870 5.149687 5.048436 2.523245 6.458981 4.933264 6.530229 3.801847 7.079531 1.422240 5.404639 6.845490 2.445181 0.000000 8.755849 8.336610 6.531847 4.861861 7.556359 7.075797 6.147081 7.304064 6.590549 7.523383 3.832681 8.564524 5.810667 8.010727 4.427819 8.884175 2.461347 7.695407 9.467146 1.411163 2.821965 0.000000 7.360078 6.090815 5.072380 4.267694 5.451665 5.284519 5.644201 6.455618 6.534763 6.253139 3.821326 7.830361 6.216530 7.927275 4.984557 8.485060 2.461308 5.392707 7.134452 2.823057 1.409415 2.444674 0.000000 8.558591 7.432350 6.257050 5.096077 6.829024 6.540615 6.468272 7.445502 7.159907 7.399229 4.338735 8.789331 6.591789 8.586627 5.243449 9.302377 2.848546 6.641161 8.504665 2.449869 2.448958 1.414048 1.415312 0.000000 2.952357 2.111293 2.760614 5.017263 1.104570 2.156560 5.198448 4.396231 6.548724 3.082187 6.162278 5.233281 7.501579 7.123338 7.347739 6.559886 6.417783 3.390657 2.538706 7.787374 5.554952 8.342662 6.310669 7.698433 0.000000 4.065682 2.165886 2.696086 4.340712 1.122485 2.193446 4.973445 4.665090 6.336738 3.607902 5.215532 5.815589 6.986356 7.224867 6.522424 7.001124 5.124952 2.667102 2.951108 6.424416 4.046698 6.807596 4.631782 6.040428 1.792637 0.000000 3.852422 2.753012 2.093877 4.164258 2.199647 1.104972 4.851821 4.515958 6.280835 3.326009 5.087480 5.730629 6.946297 7.200446 6.456167 6.967074 4.975119 2.868613 4.199023 6.097570 4.155292 6.485332 4.709622 5.883714 3.083788 2.598688 0.000000 2.562467 2.774948 2.106023 4.761287 2.166317 1.103013 4.959172 4.113031 6.364349 2.639311 5.955851 5.011556 7.338862 6.962408 7.177302 6.390020 6.225361 3.637903 3.940560 7.460976 5.572475 8.042729 6.332999 7.548953 2.435152 3.090410 1.792127 0.000000 3.224787 4.411681 1.043824 1.793571 3.115131 2.214343 2.472800 2.519921 3.894621 2.047930 2.940610 3.908984 4.559746 4.920774 4.202220 4.923598 3.373285 4.776664 5.575073 4.701779 3.069396 5.542543 4.248072 5.362642 3.522258 2.956082 2.440811 3.028326 0.000000 2.357633 6.887355 3.949338 4.586843 5.615484 4.979665 3.428381 2.132876 3.919545 2.588120 5.790213 1.095541 5.351022 3.442936 6.138213 2.201352 7.015998 7.974127 7.511950 8.255030 7.188933 9.434449 8.517197 9.556932 5.044654 5.950003 5.858081 4.819476 4.410619 0.000000 7.113398 9.913215 6.363024 3.919020 8.488704 7.795169 3.461899 4.678317 2.186006 6.077208 3.445702 4.905020 1.096221 2.740331 2.164818 4.128706 4.715353 10.271642 10.838706 5.096877 5.904773 6.481529 7.132217 7.385291 8.520881 8.043743 8.035263 8.383152 5.649242 5.989162 0.000000 6.162247 9.903138 6.289006 4.648094 8.445157 7.740238 3.484512 3.969731 2.184847 5.486756 4.902347 3.446620 2.741638 1.096581 4.125670 2.174226 6.379445 10.591393 10.697171 7.113083 7.298482 8.517205 8.670955 9.217191 8.191034 8.255276 8.256569 8.054025 5.946071 4.361990 2.517381 0.000000 7.587469 9.220135 6.088475 3.412377 7.939853 7.315241 3.901572 5.348890 3.446694 6.353022 2.199098 6.149075 2.162933 4.665217 1.092916 5.880047 2.781734 9.228657 10.242835 2.750199 4.125857 4.066439 5.096414 5.078839 8.267254 7.299295 7.260593 8.125256 5.122414 7.218131 2.504435 4.840879 0.000000 4.819276 9.177911 5.863552 5.337238 7.801009 7.141563 3.948823 3.454675 3.443499 4.662632 6.141519 2.183082 4.668662 2.166844 5.881775 1.094934 7.593840 10.147885 9.819829 8.612113 8.170386 9.956768 9.576243 10.394490 7.297130 7.903035 7.890493 7.151535 5.952152 2.531255 4.846230 2.513569 6.818590 0.000000 6.579287 2.120000 5.435819 7.457135 3.413392 4.082742 8.236468 7.829125 9.669954 6.482282 8.199122 8.944539 10.267646 10.583763 9.624748 10.260130 7.685887 1.104818 2.667677 8.663850 6.410046 8.555582 6.266347 7.438522 4.214679 3.720291 3.748419 4.354489 5.827678 8.868954 11.359925 11.648793 10.291301 11.118391 0.000000 6.252240 2.174386 4.762304 6.335126 2.817787 3.723463 7.231746 7.044326 8.604768 5.893816 6.938767 8.253223 9.066389 9.618233 8.341065 9.461080 6.347234 1.122006 2.794555 7.347634 4.992552 7.243098 4.839826 6.099716 3.717271 2.557673 3.441688 4.407487 4.922267 8.351049 10.138794 10.639202 8.939983 10.385291 1.801340 0.000000 5.642540 2.129824 4.070275 5.906343 2.709513 2.840968 6.776549 6.520620 8.197303 5.285438 6.603228 7.741004 8.722990 9.194041 8.037380 8.993217 6.086705 1.103781 3.404449 7.050712 4.899219 7.029772 4.873182 6.039140 3.761499 2.916495 2.189773 3.352843 4.309918 7.813238 9.817806 10.240825 8.697070 9.917517 1.782129 1.799950 0.000000 6.204265 2.120692 5.843358 8.126415 3.411987 4.577003 8.595027 7.893585 9.995698 6.483258 9.075361 8.753689 10.810703 10.669797 10.411883 10.112284 8.867636 2.672786 1.105465 10.049158 7.651851 10.162054 7.801421 9.124512 3.573589 3.928956 4.827462 4.601402 6.488625 8.456880 11.868226 11.741841 11.199404 10.820161 2.415061 3.122661 3.662664 0.000000 4.831729 2.119912 4.948562 7.274062 2.688364 3.935674 7.500088 6.640980 8.838855 5.274737 8.356273 7.335805 9.787784 9.351086 9.585710 8.681035 8.427740 3.397611 1.103928 9.736835 7.371117 10.088429 7.830768 9.225206 2.302448 3.339921 4.575465 3.883441 5.715468 6.956071 10.802400 10.409532 10.461626 9.308915 3.658393 3.813150 4.229660 1.787044 0.000000 5.829578 2.181591 5.287365 7.206140 2.829226 4.329475 7.697853 7.141852 9.025433 5.913124 8.072566 8.041650 9.757614 9.741094 9.345721 9.301364 7.884915 2.798262 1.120477 9.107159 6.665214 9.272097 6.889522 8.263303 2.892104 2.893900 4.715362 4.693242 5.782916 7.881269 10.781488 10.769945 10.091952 10.048443 3.111871 2.682343 3.825157 1.798415 1.800686 0.000000 8.267186 9.008796 6.327539 4.038544 7.956598 7.255934 5.027096 6.370689 5.068611 6.992463 2.767194 7.435060 4.053589 6.412730 2.745175 7.465613 2.188003 8.683767 10.171658 1.095606 3.443732 2.167312 3.918297 3.435785 8.552265 7.304849 6.873194 8.122796 5.293404 8.420718 4.560851 6.751529 2.197592 8.479406 9.653276 8.375896 8.000260 10.995720 10.593506 10.057052 0.000000 5.321519 4.863870 3.153314 2.563134 3.828231 3.658002 3.818719 4.439156 4.915845 4.211600 2.717644 5.805404 4.986590 6.203426 4.081725 6.569408 2.173823 4.689781 5.886695 3.434301 1.095037 3.916832 2.178741 3.443393 4.490362 3.012238 3.473516 4.735428 2.341944 6.440056 6.020636 7.067382 4.625800 7.641488 5.752745 4.316473 4.311359 6.754532 6.348183 5.714041 4.346524 0.000000 9.778929 9.371302 7.568038 5.819436 8.628955 8.111495 7.050969 8.257970 7.365702 8.539088 4.710749 9.479478 6.456476 8.761871 5.087022 9.713030 3.450540 8.668492 10.512697 2.173732 3.917445 1.095522 3.439015 2.179250 9.429327 7.890915 7.477995 9.053394 6.575611 10.378869 7.003391 9.179750 4.541888 10.767134 9.483328 8.212752 7.971297 11.176349 11.156880 10.315660 2.488051 5.012333 0.000000 7.463963 5.502752 5.218255 4.923602 5.082240 5.149549 6.260599 6.890492 7.276989 6.470347 4.694523 8.276555 7.095674 8.626088 5.931079 9.057610 3.450666 4.650831 6.457741 3.918679 2.172448 3.439109 1.095663 2.180763 6.000610 4.245887 4.547475 6.195197 4.556036 8.860077 8.047737 9.431642 6.113543 10.136049 5.449337 3.981859 4.242265 7.040911 7.251723 6.160411 5.013958 2.507063 4.346969 0.000000 9.464426 7.905943 7.144901 6.165104 7.475006 7.271737 7.543919 8.479522 8.255235 8.344871 5.434250 9.838178 7.673209 9.681681 6.314739 10.384798 3.944067 6.950800 8.932172 3.442683 3.442147 2.181247 2.183117 1.095521 8.399270 6.689211 6.537617 8.266058 6.306086 10.576219 8.443085 10.310097 6.087418 11.477970 7.630475 6.352227 6.370139 9.453426 9.739134 8.658125 4.338364 4.350082 2.512889 2.515746 0.000000 0.2287568 0.1897197 0.1068251 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 273 273 273 274 274 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14752 LenP2D= 45568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.89D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1012.43946439864 -1012.49311987889 -0.053655480249 -1012.43145476266 0.061665116232 -1012.46943011822 -0.037975355561 -1012.79375439463 -0.324324276409 -1012.82192633874 -0.028171944117 -1012.83133125683 -0.009404918084 -1012.83338952979 -0.002058272961 -1012.83378740032 -0.000397870526 -1012.83400142737 -0.000214027052 -1012.83401919091 -0.000017763540 -1012.83397801097 0.000041179933 -1012.83397392303 0.000004087939 -1012.83397907610 -0.000005153065 -1012.83397909303 -0.000000016930 -1012.83397916142 -0.000000068390 -1012.83397918252 -0.000000021102 -1012.83397918297 -0.000000000451 -1012.83397918300 -0.000000000025 -1012.83397918305 -0.000000000049 -1012.83397918 20 1.009479647637e+03 -6.233243371802e+03 2.273014355816e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37594088e-01 6.60126591e-02 -2.03212336e+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 8 7 7 7 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 -0.015995951 0.002433310 0.036603147 -0.008472925 0.001931668 0.003411250 0.024627981 -0.007812408 0.006896178 -0.010833498 0.018970524 -0.000707107 -0.000580583 -0.002973282 0.012552123 0.004463624 -0.007190723 -0.001038144 0.006732502 -0.000126713 -0.001661290 -0.009663766 -0.033222191 -0.007314755 0.019000734 -0.009605425 -0.003310944 -0.022535807 0.011958841 -0.022778687 -0.037443246 -0.001210366 0.011159037 -0.017446027 0.005469447 0.004460040 0.016919567 0.014865488 -0.004939415 0.006323673 -0.018224753 -0.001536238 0.038224526 -0.017513624 -0.009299822 0.024143092 -0.005785549 -0.005548926 0.000909504 0.004615415 -0.001034823 -0.015175561 -0.003704550 0.006296443 -0.003462909 0.001438420 0.010859339 0.009071499 0.011751819 0.002840426 -0.017271577 0.001450608 -0.003588969 0.006143829 0.007422685 0.002795755 -0.008317165 -0.000332692 -0.001768142 -0.005000652 0.013876652 0.001319084 0.002039191 0.000697018 0.004721923 0.005569099 0.004330320 -0.015286848 -0.009750175 -0.000707108 -0.003329000 -0.002250697 0.000989881 0.005182267 0.004384440 0.000155501 -0.002959292 -0.005570493 -0.001977019 0.001562992 0.005003278 -0.003942219 -0.001545623 0.006142451 0.001412264 -0.001863019 -0.000091187 0.006969902 -0.000539089 0.002271532 -0.005961553 -0.000375939 -0.004321233 0.004410654 0.001147715 0.004832965 0.001502406 -0.014672502 0.002962201 -0.005684676 0.000097966 -0.006084396 -0.000188070 -0.000060386 0.004774269 0.001489229 0.003811020 0.003132114 0.008275262 -0.012833683 0.005245222 -0.004886087 0.000605102 0.002296052 -0.007650200 0.000475519 0.003877231 0.004884371 0.002032129 -0.006385095 0.000974357 -0.001455136 -0.002437633 0.006423165 0.000618323 0.038224526 0.010291667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1012.87902974815 -1012.87904188140 -0.000012133250 -1012.87904168478 0.000000196613 -1012.87904193107 -0.000000246283 -1012.87904197274 -0.000000041675 -1012.87904197431 -0.000000001565 -1012.87904197509 -0.000000000787 -1012.87904197512 -0.000000000022 -1012.87904197510 0.000000000019 -1012.87904198 9 1.007758165594e+03 -6.166412984786e+03 2.240464290485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.711020 -14.016679 -13.996161 -13.981899 -9.983459 -9.969167 -9.962926 -9.939563 -9.938471 -9.932413 -9.930790 -9.925913 -9.925566 -9.922536 -9.921580 -9.921294 -9.920827 -9.919634 -9.918202 -9.915167 -9.913561 -9.907699 -9.905466 -9.902314 -0.923093 -0.886685 -0.830552 -0.816422 -0.796691 -0.783558 -0.751702 -0.718889 -0.695973 -0.687848 -0.677711 -0.663851 -0.629449 -0.606165 -0.594226 -0.592731 -0.558662 -0.554693 -0.547217 -0.518223 -0.504520 -0.493626 -0.486212 -0.476099 -0.453439 -0.446326 -0.425334 -0.418751 -0.417499 -0.411401 -0.410946 -0.401013 -0.394970 -0.390338 -0.386075 -0.380393 -0.375036 -0.371727 -0.360926 -0.354391 -0.342533 -0.340646 -0.335547 -0.330310 -0.324524 -0.321794 -0.317324 -0.315968 -0.312603 -0.311976 -0.306658 -0.287622 -0.282760 -0.260448 -0.240949 -0.227756 -0.227452 -0.216832 -0.195902 -0.187568 -0.152328 -0.108701 -0.075283 -0.055082 -0.049006 -0.030913 0.013314 0.044387 0.066514 0.078798 0.081919 0.092495 0.095460 0.098063 0.107553 0.112384 0.113908 0.120642 0.122951 0.126326 0.130576 0.134971 0.136482 0.145309 0.148515 0.157146 0.163826 0.169277 0.173471 0.175264 0.181104 0.185826 0.187797 0.195216 0.197488 0.201174 0.204609 0.209884 0.216627 0.220727 0.224483 0.226776 0.233655 0.235588 0.238548 0.243170 0.244210 0.257223 0.260656 0.264641 0.272843 0.279836 0.281041 0.284373 0.287501 0.299499 0.303836 0.309730 0.313746 0.319984 0.324787 0.328508 0.331644 0.335977 0.340204 0.341375 0.348776 0.352978 0.355045 0.356901 0.360273 0.366110 0.369246 0.373000 0.377474 0.382874 0.386984 0.389576 0.391780 0.396241 0.397556 0.406791 0.408049 0.410454 0.416749 0.425569 0.429191 0.441146 0.448644 0.452984 0.454512 0.457326 0.467503 0.477922 0.480246 0.490207 0.510776 0.518227 0.523760 0.539785 0.551702 0.555513 0.573499 0.577689 0.595259 0.600787 0.606676 0.615982 0.620210 0.622140 0.633156 0.653937 0.661993 0.670244 0.680100 0.695639 0.708371 0.724458 0.735237 0.754459 0.773470 0.789547 0.803770 0.817456 0.836451 0.841034 0.845259 0.882484 0.894895 0.901070 0.914982 0.928899 0.935867 0.943975 0.946624 0.954500 0.963290 0.970567 0.978636 0.991148 0.994740 1.009739 1.020831 1.030636 1.046939 1.058701 1.091877 1.104429 1.113540 1.115877 1.119894 1.132954 1.145817 1.153711 1.160961 1.170865 1.187284 1.206494 1.223121 1.232632 1.246837 1.271607 1.276348 1.296350 1.313118 1.341762 1.375334 1.402870 1.443824 1.463795 1.476590 1.494541 1.546843 1.738564 22.253462 22.385144 22.474537 22.514500 22.521019 22.540242 22.545753 22.575315 22.592821 22.598443 22.606480 22.613991 22.651552 22.669471 22.671910 22.692493 22.709544 22.740967 22.770088 22.775296 31.530724 31.544486 31.555694 41.591187 29.117926 22.044867 22.044222 22.050261 15.956318 15.954303 15.953320 15.953839 15.953198 15.953689 15.953561 15.952868 15.954348 15.954437 15.955195 15.955778 15.955899 15.955547 15.954268 15.953825 15.958172 15.958323 15.957816 15.957950 2.409713 1.823821 1.816517 2.045810 1.509574 1.569672 1.642584 1.615354 1.647244 1.632788 1.684539 1.572021 1.418903 1.630970 1.529962 1.550697 1.533376 1.506523 1.519443 1.541075 1.408986 1.306373 1.228629 1.411776 1.338693 1.299545 1.293234 1.317765 1.334503 1.267083 1.174222 1.317735 1.229254 1.190286 1.228757 1.234291 1.390755 1.406987 1.264192 1.237005 1.074166 1.471567 1.275672 1.501238 1.587600 1.185011 1.228403 1.247907 1.372928 1.730698 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0.94348 0.81308 0.91659 0.23156 0.11209 0.19163 1.17431 0.81434 0.73473 0.68342 0.88318 0.93948 0.84799 0.17368 0.22358 0.14345 1.17438 0.81401 0.75165 0.56154 0.92412 0.90013 0.78830 0.19358 0.06324 0.20727 1.17439 0.81396 0.75404 0.55942 0.90255 0.91932 0.78588 0.11338 0.11219 0.22847 1.17441 0.81412 0.75442 0.53138 0.90925 0.90894 0.78707 0.03075 0.10364 0.22721 1.17441 0.81412 0.75488 0.53201 0.92684 0.89805 0.78043 0.15978 -0.00198 0.19858 1.17443 0.81415 0.75728 0.53407 0.90313 0.91930 0.77511 0.02019 0.14057 0.19698 0.51427 0.23594 0.51079 0.32066 0.51682 0.27201 0.50833 0.23385 0.46368 0.14642 0.50629 0.20520 0.51457 0.23910 0.51482 0.24567 0.51515 0.24435 0.51505 0.24859 0.51329 0.26121 0.50807 0.31054 0.51546 0.26183 0.51335 0.26765 0.51341 0.25068 0.50925 0.30616 0.51736 0.25180 0.51344 0.24036 0.51570 0.25450 0.51548 0.25296 0.51535 0.25099 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 O N N N 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 -0.298392 -0.083313 -0.382629 -0.180517 -0.333325 -0.397197 -0.093657 0.153432 0.465465 0.115551 0.075698 -0.355337 -0.332684 -0.418356 -0.311402 -0.246998 0.345367 -0.617794 -0.618160 -0.378225 -0.363609 -0.241195 -0.237124 -0.235205 0.249791 0.168544 0.211178 0.257818 0.389899 0.288510 0.246332 0.239511 0.240502 0.236360 0.225504 0.181391 0.222705 0.218996 0.235905 0.184586 0.230838 0.246202 0.229807 0.231567 0.233660 0.00000 1.71777605e+00 1.77603703e+00 1.96345536e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3662 4.5142 0.4991 6.3001 -121.1396 -136.8556 -145.1131 -15.8936 -2.8235 -8.3025 13.2298 -2.4861 -10.7437 -15.8936 -2.8235 -8.3025 131.2442 90.5387 83.7356 87.4966 38.0553 48.9336 14.2864 10.1397 12.6374 -12.1218 -6591.1194 -5188.9592 -632.2609 -137.6532 19.2950 -199.3761 257.6269 88.5584 538.4176 -2056.3304 -1317.5367 -1044.5066 54.5309 10.7188 41.2917 0 -1012.879042 4.505E-9 6.563E-6 9.8360675,-1.8483908,-7.9876767,-11.8164839,-2.0992106,-6.1727332 C01 [X(C20H21N3O1)] 1.7177761 1.776037 0.1963455 @ -0.000011949 -0.000011297 0.000000826 -0.000000831 0.000013160 0.000000307 0.000019858 0.000020540 0.000001552 -0.000010385 -0.000002594 -0.000004057 -0.000006809 0.000001743 0.000005493 0.000006042 -0.000002283 0.000001474 -0.000008106 0.000007269 -0.000004451 -0.000009314 -0.000007530 0.000002878 0.000019478 0.000003618 0.000010474 0.000011211 0.000011081 0.000012137 0.000021717 -0.000004498 0.000010956 0.000004863 -0.000004851 0.000004893 -0.000006737 -0.000014214 0.000001830 -0.000005381 0.000000823 -0.000000298 -0.000011931 0.000008129 -0.000005781 -0.000000398 0.000001988 0.000005696 -0.000000154 0.000012006 -0.000005236 -0.000003786 -0.000006836 0.000004121 0.000000345 0.000000397 -0.000006756 0.000000771 -0.000003543 -0.000002826 -0.000000418 -0.000008274 -0.000003611 -0.000001296 0.000001067 -0.000001846 -0.000000650 -0.000000343 -0.000002440 0.000003604 -0.000000767 -0.000005281 -0.000002477 0.000006811 0.000001623 0.000003618 -0.000003960 -0.000005094 -0.000002661 -0.000002392 0.000004844 0.000005356 -0.000003318 -0.000002134 -0.000023307 -0.000017235 -0.000007083 -0.000002823 0.000001399 0.000005905 0.000000849 0.000003072 0.000003516 -0.000000304 -0.000000086 0.000006827 0.000002513 0.000000509 -0.000001299 0.000000479 0.000000020 0.000003865 0.000000217 0.000001250 -0.000003592 0.000002254 0.000002565 -0.000004202 0.000001276 0.000000137 -0.000001002 -0.000001345 0.000001863 -0.000002891 0.000000349 0.000001541 -0.000000438 -0.000000248 0.000001259 -0.000002713 0.000002773 -0.000004961 0.000000292 0.000001168 0.000000133 -0.000002472 0.000002094 -0.000002928 -0.000004257 0.000000468 0.000000781 -0.000003772 0.000000008 -0.000001251 -0.000005976 298.2334999999998 AuxInfo=1/0/N:18,19,24,22,23,16,20,21,14,12,13,15,6,5,17,9,8,11,7,10,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:45O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4;s7;s7;s1s3s8;s4;s8;s9;s9;s11s13;s12s14;s11;s2;s2;s17;s17;s20;s21;s22s23;s5;s5;s6;s6;s3;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000135676 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2334999999998 0 1 AuxInfo=1/0/N:18,19,24,22,23,16,20,21,14,12,13,15,6,5,17,9,8,11,7,10,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:45O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4;s7;s7;s1s3s8;s4;s8;s9;s9;s11s13;s12s14;s11;s2;s2;s17;s17;s20;s21;s22s23;s5;s5;s6;s6;s3;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10860.inp" -scrdir="/scratch/" chk=000135676-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 000135676 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 16 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000040 0.085499 0.025733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.567030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1905.3115035935 282 660 282 85 85 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 45 45 45 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 0 298.2334999999998 AuxInfo=1/0/N:18,19,24,22,23,16,20,21,14,12,13,15,6,5,17,9,8,11,7,10,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:45O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4;s7;s7;s1s3s8;s4;s8;s9;s9;s11s13;s12s14;s11;s2;s2;s17;s17;s20;s21;s22s23;s5;s5;s6;s6;s3;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.611190 0.000000 2.335483 3.807850 0.000000 4.304502 6.095253 2.689745 0.000000 3.469236 1.478778 2.501407 4.742569 0.000000 2.858228 2.514200 1.466475 4.002776 1.551645 0.000000 3.778168 6.628903 2.969281 1.388435 5.197372 4.432090 0.000000 2.435600 6.026175 2.456622 2.458223 4.612891 3.841272 1.447377 0.000000 4.932533 8.059061 4.414595 2.467555 6.613220 5.879509 1.450786 2.498853 0.000000 1.277746 4.632185 1.373537 3.032897 3.296081 2.482931 2.642435 1.522774 3.939735 0.000000 5.658207 7.059439 3.935121 1.353877 5.782813 5.119355 2.384062 3.703751 2.822718 4.386535 0.000000 2.790479 7.032820 3.702753 3.721268 5.659628 4.959276 2.450430 1.403396 2.824173 2.480028 4.834430 0.000000 6.208136 8.837542 5.300207 2.822837 7.424333 6.719713 2.465541 3.789953 1.432584 5.107219 2.443129 4.255991 0.000000 5.094834 8.824378 5.210970 3.765952 7.372464 6.655742 2.495938 2.873173 1.429267 4.390557 4.251216 2.445023 2.506949 0.000000 6.515151 8.414695 5.120314 2.433187 7.083702 6.415221 2.809500 4.256873 2.451008 5.293015 1.438643 5.076954 1.391301 3.770245 0.000000 4.213832 8.375806 4.926331 4.242512 6.965487 6.271373 2.854108 2.475669 2.446075 3.823923 5.066532 1.424756 3.771370 1.396643 4.896735 0.000000 6.484836 6.900152 4.411445 2.430477 5.819399 5.270270 3.726664 4.885040 4.312382 5.223614 1.490262 6.139752 3.817174 5.740210 2.555051 6.508874 0.000000 5.748690 1.475320 4.436204 6.378961 2.466420 3.167573 7.171685 6.820028 8.597160 5.529745 7.128420 7.977359 9.181337 9.534767 8.547580 9.261170 6.664896 0.000000 5.315251 1.476467 4.936315 7.159975 2.464876 3.794719 7.587706 6.898105 8.968187 5.535052 8.132632 7.763935 9.792992 9.633819 9.435574 9.098422 8.013115 2.446678 0.000000 7.823975 8.107175 5.736836 3.699539 7.125501 6.529947 4.891648 6.140245 5.218693 6.557166 2.539026 7.331381 4.408370 6.629672 3.032586 7.552225 1.421637 7.705969 9.252438 0.000000 6.221476 5.770393 3.994891 2.874712 4.835069 4.524649 4.243232 5.101870 5.149687 5.048435 2.523245 6.458981 4.933265 6.530229 3.801848 7.079532 1.422240 5.404639 6.845490 2.445182 0.000000 8.755849 8.336609 6.531847 4.861860 7.556358 7.075796 6.147080 7.304064 6.590549 7.523382 3.832681 8.564523 5.810667 8.010727 4.427819 8.884175 2.461347 7.695407 9.467145 1.411163 2.821965 0.000000 7.360077 6.090815 5.072380 4.267694 5.451664 5.284519 5.644201 6.455618 6.534763 6.253139 3.821325 7.830361 6.216531 7.927275 4.984557 8.485060 2.461308 5.392708 7.134453 2.823057 1.409415 2.444673 0.000000 8.558591 7.432350 6.257050 5.096077 6.829023 6.540615 6.468272 7.445502 7.159908 7.399229 4.338735 8.789331 6.591790 8.586627 5.243449 9.302377 2.848546 6.641161 8.504665 2.449869 2.448958 1.414048 1.415312 0.000000 2.952357 2.111293 2.760614 5.017263 1.104570 2.156559 5.198447 4.396231 6.548724 3.082186 6.162277 5.233281 7.501579 7.123338 7.347738 6.559885 6.417782 3.390657 2.538706 7.787374 5.554952 8.342661 6.310668 7.698432 0.000000 4.065682 2.165886 2.696086 4.340712 1.122485 2.193446 4.973445 4.665089 6.336738 3.607901 5.215531 5.815589 6.986356 7.224867 6.522424 7.001124 5.124952 2.667102 2.951108 6.424416 4.046697 6.807596 4.631782 6.040428 1.792636 0.000000 3.852422 2.753012 2.093878 4.164259 2.199646 1.104972 4.851821 4.515958 6.280836 3.326009 5.087480 5.730629 6.946298 7.200447 6.456168 6.967074 4.975119 2.868613 4.199023 6.097571 4.155292 6.485333 4.709623 5.883715 3.083787 2.598688 0.000000 2.562468 2.774948 2.106023 4.761287 2.166317 1.103013 4.959172 4.113031 6.364349 2.639312 5.955850 5.011556 7.338862 6.962409 7.177302 6.390020 6.225360 3.637903 3.940560 7.460976 5.572475 8.042729 6.332998 7.548953 2.435152 3.090409 1.792127 0.000000 3.224787 4.411682 1.043824 1.793571 3.115131 2.214343 2.472800 2.519920 3.894621 2.047929 2.940609 3.908983 4.559746 4.920774 4.202220 4.923598 3.373285 4.776664 5.575074 4.701779 3.069396 5.542542 4.248072 5.362642 3.522258 2.956083 2.440811 3.028326 0.000000 2.357633 6.887356 3.949338 4.586843 5.615485 4.979665 3.428381 2.132876 3.919545 2.588120 5.790213 1.095541 5.351022 3.442936 6.138213 2.201351 7.015997 7.974127 7.511950 8.255030 7.188934 9.434449 8.517197 9.556932 5.044654 5.950003 5.858082 4.819477 4.410619 0.000000 7.113398 9.913215 6.363024 3.919020 8.488703 7.795169 3.461899 4.678318 2.186006 6.077208 3.445702 4.905020 1.096221 2.740331 2.164817 4.128707 4.715353 10.271642 10.838706 5.096876 5.904773 6.481528 7.132216 7.385291 8.520880 8.043743 8.035263 8.383152 5.649242 5.989162 0.000000 6.162246 9.903138 6.289006 4.648094 8.445156 7.740238 3.484512 3.969731 2.184847 5.486756 4.902347 3.446620 2.741638 1.096580 4.125670 2.174226 6.379445 10.591393 10.697170 7.113083 7.298482 8.517204 8.670954 9.217190 8.191033 8.255275 8.256569 8.054025 5.946071 4.361989 2.517381 0.000000 7.587469 9.220134 6.088475 3.412377 7.939852 7.315241 3.901573 5.348890 3.446695 6.353022 2.199099 6.149076 2.162934 4.665216 1.092916 5.880048 2.781734 9.228657 10.242835 2.750199 4.125857 4.066439 5.096413 5.078839 8.267254 7.299295 7.260593 8.125256 5.122414 7.218131 2.504435 4.840880 0.000000 4.819275 9.177911 5.863551 5.337238 7.801009 7.141564 3.948823 3.454675 3.443499 4.662632 6.141519 2.183082 4.668662 2.166845 5.881774 1.094933 7.593840 10.147885 9.819829 8.612113 8.170386 9.956768 9.576243 10.394490 7.297130 7.903034 7.890493 7.151535 5.952152 2.531255 4.846231 2.513569 6.818590 0.000000 6.579287 2.120000 5.435819 7.457136 3.413391 4.082742 8.236468 7.829125 9.669955 6.482282 8.199122 8.944539 10.267646 10.583763 9.624748 10.260130 7.685886 1.104818 2.667678 8.663850 6.410045 8.555581 6.266347 7.438522 4.214679 3.720292 3.748419 4.354489 5.827678 8.868954 11.359925 11.648792 10.291300 11.118391 0.000000 6.252241 2.174386 4.762304 6.335126 2.817787 3.723463 7.231746 7.044326 8.604768 5.893816 6.938767 8.253223 9.066390 9.618234 8.341065 9.461080 6.347234 1.122006 2.794556 7.347634 4.992551 7.243097 4.839826 6.099715 3.717271 2.557674 3.441688 4.407488 4.922267 8.351049 10.138794 10.639202 8.939983 10.385291 1.801340 0.000000 5.642539 2.129824 4.070275 5.906343 2.709513 2.840968 6.776549 6.520619 8.197303 5.285438 6.603227 7.741004 8.722990 9.194041 8.037380 8.993216 6.086705 1.103782 3.404449 7.050712 4.899219 7.029772 4.873183 6.039140 3.761499 2.916495 2.189773 3.352843 4.309919 7.813238 9.817806 10.240825 8.697070 9.917517 1.782129 1.799950 0.000000 6.204266 2.120692 5.843358 8.126416 3.411987 4.577003 8.595026 7.893584 9.995698 6.483258 9.075361 8.753689 10.810704 10.669797 10.411883 10.112284 8.867636 2.672785 1.105465 10.049158 7.651850 10.162053 7.801420 9.124511 3.573589 3.928956 4.827461 4.601402 6.488625 8.456881 11.868226 11.741840 11.199404 10.820161 2.415061 3.122661 3.662664 0.000000 4.831729 2.119913 4.948562 7.274062 2.688364 3.935674 7.500087 6.640980 8.838856 5.274736 8.356273 7.335805 9.787785 9.351086 9.585710 8.681035 8.427740 3.397611 1.103927 9.736835 7.371116 10.088428 7.830767 9.225205 2.302448 3.339921 4.575465 3.883442 5.715468 6.956072 10.802400 10.409531 10.461625 9.308915 3.658393 3.813150 4.229660 1.787044 0.000000 5.829578 2.181590 5.287365 7.206140 2.829226 4.329474 7.697853 7.141852 9.025434 5.913124 8.072565 8.041649 9.757614 9.741094 9.345720 9.301363 7.884915 2.798261 1.120476 9.107159 6.665213 9.272096 6.889521 8.263302 2.892104 2.893900 4.715361 4.693242 5.782916 7.881269 10.781488 10.769944 10.091951 10.048443 3.111870 2.682342 3.825157 1.798415 1.800686 0.000000 8.267186 9.008797 6.327540 4.038544 7.956598 7.255935 5.027096 6.370689 5.068611 6.992463 2.767194 7.435060 4.053589 6.412730 2.745175 7.465614 2.188004 8.683768 10.171659 1.095606 3.443733 2.167312 3.918297 3.435785 8.552265 7.304849 6.873195 8.122797 5.293404 8.420718 4.560850 6.751529 2.197592 8.479406 9.653276 8.375897 8.000261 10.995720 10.593506 10.057051 0.000000 5.321518 4.863870 3.153314 2.563134 3.828230 3.658001 3.818718 4.439156 4.915845 4.211599 2.717644 5.805403 4.986590 6.203426 4.081725 6.569408 2.173823 4.689781 5.886695 3.434301 1.095037 3.916832 2.178741 3.443393 4.490361 3.012237 3.473516 4.735428 2.341944 6.440056 6.020636 7.067381 4.625800 7.641488 5.752744 4.316473 4.311359 6.754531 6.348183 5.714040 4.346525 0.000000 9.778928 9.371301 7.568038 5.819435 8.628954 8.111495 7.050969 8.257970 7.365702 8.539087 4.710749 9.479477 6.456476 8.761870 5.087022 9.713030 3.450540 8.668492 10.512696 2.173731 3.917445 1.095522 3.439015 2.179250 9.429326 7.890915 7.477995 9.053393 6.575611 10.378868 7.003391 9.179749 4.541888 10.767133 9.483328 8.212752 7.971297 11.176348 11.156879 10.315659 2.488051 5.012333 0.000000 7.463962 5.502751 5.218255 4.923602 5.082239 5.149549 6.260599 6.890492 7.276989 6.470346 4.694523 8.276555 7.095675 8.626088 5.931079 9.057611 3.450666 4.650831 6.457740 3.918679 2.172448 3.439109 1.095663 2.180763 6.000610 4.245887 4.547475 6.195197 4.556036 8.860078 8.047737 9.431642 6.113542 10.136049 5.449337 3.981859 4.242265 7.040910 7.251723 6.160410 5.013958 2.507063 4.346969 0.000000 9.464426 7.905943 7.144900 6.165104 7.475005 7.271737 7.543919 8.479522 8.255235 8.344870 5.434250 9.838177 7.673209 9.681681 6.314739 10.384798 3.944067 6.950800 8.932171 3.442683 3.442146 2.181247 2.183117 1.095520 8.399269 6.689211 6.537617 8.266057 6.306085 10.576219 8.443084 10.310097 6.087417 11.477970 7.630475 6.352227 6.370139 9.453425 9.739133 8.658124 4.338364 4.350082 2.512889 2.515746 0.000000 C20H21N3O 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 0 298.2334999999998 AuxInfo=1/0/N:18,19,24,22,23,16,20,21,14,12,13,15,6,5,17,9,8,11,7,10,3,4,2,1/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:45O1NNN2CCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s3s5;s4;s7;s7;s1s3s8;s4;s8;s9;s9;s11s13;s12s14;s11;s2;s2;s17;s17;s20;s21;s22s23;s5;s5;s6;s6;s3;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2287568 0.1897197 0.1068251 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= 17391 NPrTT= 88977 LenC2= 14752 LenP2D= 45568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.89D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1012.51380504461 -1012.50947425630 0.004330788305 -1012.35493401751 0.154540238793 -1012.67046875692 -0.315534739408 -1012.75145420583 -0.080985448912 -1012.84678859583 -0.095334390005 -1012.87578004851 -0.028991452674 -1012.87673136548 -0.000951316974 -1012.87854928857 -0.001817923086 -1012.87900355257 -0.000454264000 -1012.87905916667 -0.000055614100 -1012.87906686435 -0.000007697679 -1012.87901469782 0.000052166527 -1012.87901395649 0.000000741335 -1012.87901510557 -0.000001149086 -1012.87901517498 -0.000000069411 -1012.87901519918 -0.000000024197 -1012.87901520145 -0.000000002268 -1012.87901520154 -0.000000000094 -1012.87901520163 -0.000000000091 -1012.87901520161 0.000000000020 -1012.87901520 21 1.007758260306e+03 -6.166412894374e+03 2.240464115272e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490405. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 1.06D+03 1.40D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 2.15D+02 2.53D+00. 135 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 9.25D-01 6.28D-02. 135 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 4.54D-04 1.26D-03. 90 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 7.11D-08 2.82D-05. 12 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.16D-11 2.51D-07. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 2.41D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 644 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.726 -19.708 367.435 5.090 -7.254 120.622 540.052 -12.524 747.068 17.590 -16.371 196.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5220.100S Sun Jul 9 22:10:38 2017 -18.71102 -14.01668 -13.99615 -13.98191 -9.98345 -9.96918 -9.96292 -9.93957 -9.93847 -9.93242 -9.93080 -9.92591 -9.92557 -9.92254 -9.92157 -9.92130 -9.92083 -9.91964 -9.91820 -9.91517 -9.91356 -9.90769 -9.90547 -9.90231 -0.92309 -0.88669 -0.83055 -0.81642 -0.79669 -0.78356 -0.75171 -0.71889 -0.69597 -0.68785 -0.67771 -0.66385 -0.62945 -0.60617 -0.59423 -0.59273 -0.55866 -0.55469 -0.54722 -0.51822 -0.50452 -0.49363 -0.48621 -0.47610 -0.45344 -0.44633 -0.42533 -0.41875 -0.41750 -0.41140 -0.41094 -0.40101 -0.39497 -0.39034 -0.38608 -0.38039 -0.37504 -0.37173 -0.36093 -0.35439 -0.34253 -0.34064 -0.33555 -0.33031 -0.32453 -0.32179 -0.31732 -0.31597 -0.31260 -0.31198 -0.30666 -0.28762 -0.28277 -0.26045 -0.24095 -0.22776 -0.22745 -0.21683 -0.19590 -0.18757 -0.15234 -0.10870 -0.07529 -0.05508 -0.04900 -0.03091 0.01331 0.04439 0.06651 0.07880 0.08192 0.09250 0.09546 0.09807 0.10755 0.11238 0.11391 0.12064 0.12295 0.12632 0.13058 0.13497 0.13650 0.14531 0.14852 0.15714 0.16383 0.16927 0.17347 0.17527 0.18111 0.18583 0.18780 0.19521 0.19749 0.20116 0.20461 0.20987 0.21666 0.22074 0.22448 0.22678 0.23364 0.23559 0.23856 0.24318 0.24424 0.25724 0.26067 0.26464 0.27287 0.27984 0.28106 0.28438 0.28749 0.29948 0.30382 0.30973 0.31377 0.32000 0.32479 0.32852 0.33163 0.33598 0.34021 0.34139 0.34878 0.35301 0.35505 0.35689 0.36028 0.36613 0.36926 0.37300 0.37747 0.38288 0.38699 0.38957 0.39177 0.39624 0.39758 0.40678 0.40805 0.41044 0.41677 0.42557 0.42920 0.44115 0.44865 0.45302 0.45450 0.45732 0.46755 0.47793 0.48022 0.49021 0.51080 0.51819 0.52379 0.53977 0.55170 0.55553 0.57348 0.57767 0.59525 0.60078 0.60669 0.61599 0.62020 0.62212 0.63315 0.65390 0.66198 0.67025 0.68009 0.69566 0.70839 0.72443 0.73525 0.75442 0.77346 0.78955 0.80376 0.81747 0.83647 0.84106 0.84529 0.88247 0.89491 0.90105 0.91499 0.92889 0.93588 0.94400 0.94661 0.95454 0.96329 0.97059 0.97866 0.99118 0.99475 1.00975 1.02084 1.03063 1.04694 1.05869 1.09188 1.10454 1.11352 1.11588 1.11990 1.13296 1.14583 1.15371 1.16100 1.17086 1.18733 1.20651 1.22312 1.23264 1.24685 1.27160 1.27634 1.29638 1.31313 1.34177 1.37533 1.40285 1.44382 1.46380 1.47660 1.49457 1.54686 1.73857 22.25346 22.38514 22.47453 22.51450 22.52101 22.54024 22.54575 22.57531 22.59282 22.59844 22.60648 22.61399 22.65156 22.66947 22.67191 22.69249 22.70955 22.74096 22.77009 22.77530 31.53071 31.54449 31.55569 41.59119 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 O N N N 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 -0.298441 -0.083310 -0.382678 -0.180430 -0.333259 -0.397152 -0.093448 0.153327 0.465324 0.115682 0.075377 -0.355345 -0.332627 -0.418224 -0.311389 -0.247006 0.345327 -0.617745 -0.618129 -0.378133 -0.363569 -0.241221 -0.237088 -0.235190 0.249783 0.168535 0.211143 0.257797 0.389870 0.288529 0.246328 0.239471 0.240488 0.236379 0.225497 0.181374 0.222687 0.218973 0.235901 0.184578 0.230807 0.246171 0.229825 0.231552 0.233658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N N C C C C C C C C C C C C C C C C C C C C -0.298441 -0.083310 0.007192 -0.180430 0.085058 0.071788 -0.093448 0.153327 0.465324 0.115682 0.075377 -0.066816 -0.086299 -0.178753 -0.070901 -0.010627 0.345327 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