Gaussian 09 GINC-KIMIK2024 CBGUSER 000289282 EM64L-G09RevD.01 13-Apr-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 256.1720999999999 0 1 AuxInfo=1/0/N:13,20,15,16,12,14,7,18,8,10,6,9,11,17,19,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1OO1NNCCCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s5s7;s4s9;s9;s10;s11;s12;s14s15;s1s5;s17;s2s3s18;s2;s6;s7;s7;s8;s8;s10;s4;s12;s13;s13;s13;s5;s14;s15;s16;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20113.inp" -scrdir="/scratch/" chk=000289282.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 000289282 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 20 20 20 17 19 20 19 8 11 27 10 17 32 7 8 9 21 10 22 23 24 25 11 12 13 26 14 15 28 29 30 31 16 33 16 34 35 18 19 36 37 38 39 40 1.2222 1.3716 1.4553 1.2115 1.5047 1.4242 1.0164 1.493 1.3824 1.0257 1.5336 1.5627 1.5117 1.1167 1.5428 1.1084 1.1078 1.1131 1.1054 1.4271 1.3818 1.5311 1.1271 1.3937 1.4089 1.0871 1.0964 1.0964 1.0979 1.4044 1.0842 1.3947 1.0865 1.0896 1.525 1.4947 1.1175 1.1218 1.0958 1.0946 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 11 10 10 17 7 7 7 8 8 9 6 6 6 10 10 22 4 4 4 6 6 24 6 6 11 5 5 5 7 7 13 4 4 9 9 9 15 10 10 10 29 29 30 11 11 16 12 12 16 14 14 15 1 1 5 17 17 17 19 19 36 2 2 3 2 2 2 38 38 39 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 20 11 27 27 17 32 32 8 9 21 9 21 21 10 22 23 22 23 23 6 24 25 24 25 25 11 12 12 7 13 26 13 26 26 9 14 14 15 28 28 29 30 31 30 31 31 16 33 33 16 34 34 15 35 35 5 18 18 19 36 37 36 37 37 3 18 18 38 39 40 39 40 40 116.7579 107.6727 114.7232 116.3944 120.8175 117.3651 121.8051 113.5062 112.3886 109.3129 103.4852 108.8475 109.0852 113.1728 109.7905 109.0578 109.0188 110.2926 105.2035 106.4887 108.3666 112.1202 110.7848 112.1214 106.9451 109.6863 130.1645 120.1407 110.437 108.8813 107.7611 110.8954 109.3671 109.4368 111.312 127.2747 121.2849 118.8311 121.0992 120.0696 111.0485 112.6017 111.3941 107.2083 107.1341 107.1724 117.6782 121.441 120.8727 120.7006 119.3285 119.9709 121.3555 118.9477 119.6968 122.4808 120.0062 117.485 116.7299 108.3252 107.6093 109.3738 110.4921 103.4657 122.2432 108.5751 129.1713 102.3317 109.5693 109.6247 112.0151 112.0647 110.8859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 19 11 11 11 27 27 27 8 8 27 27 17 17 17 32 32 32 10 10 32 32 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 8 8 21 21 6 6 6 22 22 22 23 23 23 6 6 12 12 6 6 11 11 5 5 5 7 7 7 26 26 26 4 4 9 9 9 9 28 28 11 11 33 33 12 12 34 34 1 1 1 5 5 5 17 17 36 36 37 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 19 19 20 20 20 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 3 18 38 39 40 6 24 25 6 24 25 9 14 9 14 7 13 26 7 13 26 1 18 1 18 10 22 23 10 22 23 10 22 23 4 24 25 4 24 25 4 24 25 11 12 11 12 11 12 5 13 26 5 13 26 5 13 26 4 14 4 14 15 28 15 28 29 30 31 29 30 31 29 30 31 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 19 36 37 19 36 37 2 3 2 3 2 3 0.2861 -178.6374 -179.8477 -60.8391 61.0618 11.9694 131.1928 -111.0031 143.296 -97.4806 20.3235 -10.1763 173.9403 -140.579 43.5376 103.8654 -134.1487 -15.5388 -77.3865 44.5994 163.2093 -0.8253 -178.8983 -179.517 2.4099 -59.4524 62.6038 177.3865 -176.4656 -54.4094 60.3732 62.2639 -175.6799 -60.8972 -131.361 111.0042 -8.3892 -9.2587 -126.8935 113.713 106.6636 -10.9712 -130.3647 126.3313 -54.7494 3.4856 -177.5951 -112.268 66.6513 -61.5477 177.6607 56.88 175.9657 55.1741 -65.6066 60.9288 -59.8628 179.3565 4.0571 -179.7756 -174.9879 1.1795 -179.6232 0.5212 -0.7999 179.3445 176.4083 -63.3551 57.0807 -61.8842 58.3525 178.7882 58.8553 179.092 -60.4722 174.5956 -4.3812 -0.916 -179.8928 0.2202 -179.8558 -179.9228 0.0012 0.3263 -179.6235 179.3092 -0.6406 0.0203 179.9698 -179.9032 0.0463 152.1677 -83.9107 27.3423 -29.7095 94.2122 -154.5348 -146.0883 35.0862 90.5278 -88.2977 -22.7341 158.4404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11026 LenP2D= 34932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.47D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00218 0.00272 0.00355 0.00436 0.00603 0.00781 0.00885 0.00959 0.01202 0.01305 0.01453 0.01773 0.02042 0.02068 0.02086 0.02088 0.02122 0.02160 0.02207 0.02890 0.03364 0.03631 0.03754 0.03929 0.04153 0.04320 0.04388 0.04650 0.04753 0.05061 0.05509 0.05605 0.05753 0.06186 0.06333 0.06672 0.07871 0.08492 0.08586 0.10164 0.10660 0.11025 0.12521 0.13305 0.13651 0.14625 0.15065 0.15983 0.15997 0.16000 0.16000 0.16001 0.16003 0.16017 0.16043 0.16121 0.16405 0.17596 0.18108 0.20465 0.21750 0.22006 0.22588 0.22722 0.23328 0.23842 0.24532 0.24858 0.25123 0.25501 0.25976 0.26979 0.28639 0.28770 0.29395 0.29603 0.29986 0.31137 0.31325 0.31798 0.31855 0.32010 0.32370 0.32752 0.32811 0.32984 0.33032 0.33972 0.34087 0.34152 0.34186 0.34293 0.34331 0.34682 0.34880 0.35192 0.35268 0.35511 0.36729 0.37692 0.39720 0.41532 0.43315 0.43533 0.44818 0.45453 0.45963 0.47625 0.49251 0.50602 0.58191 0.81178 0.96858 RFO step: Lambda=-7.32231260D-07. 1 2 3 0.00247622 0.00000277 0.00000000 0.00000182 0.00000070 0.00000070 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 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 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 2.40392 2.62028 2.81043 2.38152 2.80756 2.64896 1.92524 2.79855 2.59339 1.94825 2.91440 2.96151 2.89554 2.09877 2.93676 2.09399 2.09661 2.08184 2.10782 2.69690 2.64813 2.91647 2.08918 2.67152 2.68946 2.07318 2.08725 2.09210 2.08626 2.67947 2.07105 2.67285 2.06960 2.07227 2.92382 2.86708 2.09616 2.07992 2.07544 2.08320 2.08350 2.02525 1.92246 2.11162 2.13064 2.14808 2.08294 2.05056 1.99090 2.00662 1.88854 1.78988 1.88940 1.89302 1.99463 1.90553 1.91145 1.89183 1.89530 1.86033 1.80568 1.95737 1.93642 1.95612 1.91494 1.89268 1.89812 2.28536 2.09847 1.94386 1.91359 1.84590 1.94406 1.90298 1.91068 1.91543 2.25599 2.11155 2.08522 2.10570 2.09227 1.92509 1.94053 1.93597 1.87990 1.89092 1.88967 2.06144 2.11773 2.10402 2.09170 2.09605 2.09544 2.11797 2.07815 2.08705 2.17014 2.07493 2.03735 2.05857 1.86457 1.87966 1.88010 1.91677 1.85346 2.13732 1.93386 2.21185 1.82557 1.92087 1.92200 1.94250 1.94341 1.90834 0.02052 -3.10288 3.11866 -1.07630 1.02880 0.39127 2.50269 -1.66100 3.03833 -1.13343 0.98606 -0.23795 2.92613 -2.87866 0.28542 1.85224 -2.27123 -0.21280 -1.35189 0.80783 2.86626 -0.03561 -3.13446 -3.11576 0.06858 -1.10401 1.01768 3.04854 3.11842 -1.04308 0.98778 0.99972 3.12141 -1.13092 -2.56006 1.61085 -0.49284 -0.37894 -2.49121 1.68829 1.61987 -0.49240 -2.59608 2.43023 -0.76598 0.25947 -2.93674 -1.73670 1.35028 -1.06309 3.07777 0.96732 3.09088 0.94856 -1.16189 1.07636 -1.06597 3.10677 -0.02827 3.09302 -3.12212 -0.00083 -3.08673 0.05586 -0.00499 3.13760 3.10359 -1.09533 1.00847 -1.02000 1.06427 -3.11511 1.08594 -3.11298 -1.00918 3.12069 -0.02203 0.00378 -3.13894 0.00779 -3.13439 -3.13480 0.00621 -0.00092 3.13669 -3.14140 -0.00378 -0.00486 3.14073 3.13732 -0.00027 2.75190 -1.41305 0.57188 -0.43000 1.68823 -2.61002 -2.59360 0.56715 1.57934 -1.54309 -0.43201 2.72874 -0.00003 -0.00032 0.00005 -0.00004 0.00001 0.00004 0.00006 -0.00001 -0.00001 -0.00004 0.00002 0.00005 -0.00009 0.00001 -0.00009 0.00002 0.00001 -0.00001 -0.00002 0.00005 0.00008 -0.00001 -0.00006 0.00001 0.00000 0.00002 0.00005 0.00000 0.00003 0.00004 0.00001 0.00005 0.00001 0.00001 0.00011 0.00007 -0.00005 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00016 -0.00004 0.00020 0.00027 -0.00010 -0.00011 0.00000 -0.00007 -0.00002 -0.00004 -0.00002 0.00006 -0.00003 -0.00004 -0.00001 0.00002 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 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0.00084 0.00076 0.00082 0.00080 0.00047 -0.00013 0.00050 -0.00009 -0.00013 0.00033 -0.00018 0.00028 0.00018 0.00034 0.00025 0.00002 0.00018 0.00009 -0.00005 0.00011 0.00002 -0.00050 -0.00061 0.00023 0.00012 0.00030 0.00041 -0.00015 -0.00005 -0.00010 -0.00032 0.00001 -0.00021 -0.00016 0.00006 -0.00027 -0.00005 0.00115 0.00195 0.00110 0.00190 0.00270 0.00184 -0.00341 -0.00348 -0.00412 -0.00419 -0.00357 -0.00363 0.00009 -0.00017 0.00003 0.00000 0.00020 0.00023 0.00014 -0.00002 -0.00003 -0.00004 0.00001 0.00003 -0.00012 0.00003 -0.00006 0.00004 -0.00001 -0.00003 -0.00002 0.00003 0.00010 0.00002 -0.00011 0.00001 -0.00001 0.00001 0.00006 -0.00001 0.00003 0.00004 0.00000 0.00006 0.00002 0.00001 0.00007 0.00009 -0.00007 0.00001 -0.00002 0.00001 0.00000 0.00006 -0.00034 -0.00052 -0.00041 -0.00006 0.00001 0.00006 0.00001 0.00011 0.00005 -0.00011 -0.00005 -0.00002 0.00000 0.00007 -0.00005 -0.00009 -0.00002 0.00009 -0.00015 -0.00001 -0.00008 0.00016 -0.00008 0.00015 -0.00002 0.00003 -0.00002 -0.00009 0.00011 0.00002 -0.00007 -0.00005 0.00008 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00014 0.00004 -0.00006 0.00000 -0.00007 -0.00004 -0.00002 -0.00006 0.00009 0.00000 0.00006 -0.00006 0.00001 0.00009 -0.00010 -0.00024 -0.00018 0.00049 0.00069 -0.00004 -0.00037 0.00026 -0.00017 -0.00048 -0.00012 -0.00012 0.00023 -0.00011 -0.00014 0.00003 0.00002 0.00010 0.00008 -0.00015 0.00009 -0.00142 -0.00152 -0.00149 0.00140 0.00149 0.00162 -0.00113 -0.00104 -0.00092 -0.00106 -0.00071 0.00155 0.00190 0.00034 0.00026 0.00043 0.00062 0.00055 0.00071 0.00064 -0.00139 0.00036 -0.00167 0.00081 0.00075 0.00087 0.00086 0.00080 0.00092 0.00078 0.00072 0.00084 -0.00128 -0.00125 -0.00149 -0.00121 -0.00119 -0.00142 -0.00131 -0.00129 -0.00152 0.00064 0.00057 0.00064 0.00057 0.00076 0.00069 0.00114 0.00111 0.00109 0.00111 0.00108 0.00106 0.00106 0.00103 0.00101 0.00023 -0.00008 0.00029 -0.00003 -0.00003 0.00022 -0.00010 0.00015 0.00012 0.00023 0.00017 0.00004 0.00015 0.00009 -0.00001 0.00010 0.00003 -0.00028 -0.00036 0.00010 0.00002 0.00014 0.00024 -0.00011 -0.00001 -0.00006 -0.00020 0.00002 -0.00011 -0.00006 0.00007 -0.00016 -0.00002 -0.00143 -0.00065 -0.00140 0.00048 0.00126 0.00051 -0.00276 -0.00250 -0.00339 -0.00313 -0.00287 -0.00261 2.40402 2.62012 2.81045 2.38151 2.80775 2.64919 1.92537 2.79853 2.59336 1.94821 2.91440 2.96155 2.89542 2.09879 2.93670 2.09403 2.09659 2.08181 2.10779 2.69693 2.64822 2.91649 2.08907 2.67153 2.68945 2.07319 2.08731 2.09210 2.08628 2.67952 2.07106 2.67291 2.06962 2.07228 2.92389 2.86717 2.09609 2.07992 2.07542 2.08321 2.08350 2.02531 1.92212 2.11109 2.13024 2.14802 2.08295 2.05062 1.99091 2.00673 1.88859 1.78977 1.88935 1.89300 1.99464 1.90560 1.91140 1.89174 1.89529 1.86042 1.80554 1.95736 1.93634 1.95628 1.91486 1.89283 1.89811 2.28539 2.09845 1.94378 1.91370 1.84592 1.94399 1.90294 1.91076 1.91540 2.25598 2.11159 2.08521 2.10567 2.09231 1.92522 1.94057 1.93591 1.87989 1.89084 1.88963 2.06141 2.11766 2.10411 2.09170 2.09611 2.09538 2.11798 2.07824 2.08696 2.16990 2.07475 2.03784 2.05926 1.86452 1.87929 1.88036 1.91660 1.85298 2.13720 1.93374 2.21208 1.82546 1.92074 1.92203 1.94252 1.94351 1.90842 0.02036 -3.10279 3.11724 -1.07783 1.02731 0.39267 2.50418 -1.65938 3.03719 -1.13447 0.98514 -0.23900 2.92543 -2.87711 0.28731 1.85257 -2.27097 -0.21237 -1.35126 0.80838 2.86698 -0.03497 -3.13584 -3.11540 0.06691 -1.10320 1.01843 3.04940 3.11928 -1.04227 0.98870 1.00050 3.12213 -1.13008 -2.56134 1.60960 -0.49432 -0.38015 -2.49240 1.68687 1.61856 -0.49369 -2.59761 2.43086 -0.76541 0.26010 -2.93616 -1.73594 1.35098 -1.06196 3.07888 0.96841 3.09199 0.94964 -1.16083 1.07742 -1.06494 3.10778 -0.02803 3.09294 -3.12183 -0.00086 -3.08675 0.05609 -0.00509 3.13775 3.10371 -1.09510 1.00864 -1.01996 1.06442 -3.11503 1.08593 -3.11288 -1.00914 3.12041 -0.02239 0.00388 -3.13891 0.00793 -3.13415 -3.13490 0.00620 -0.00098 3.13650 -3.14138 -0.00390 -0.00492 3.14081 3.13716 -0.00029 2.75047 -1.41371 0.57048 -0.42952 1.68949 -2.60951 -2.59637 0.56465 1.57595 -1.54622 -0.43488 2.72613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000044 0.008352 0.002476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.762954e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 20 20 20 17 19 20 19 8 11 27 10 17 32 7 8 9 21 10 22 23 24 25 11 12 13 26 14 15 28 29 30 31 16 33 16 34 35 18 19 36 37 38 39 40 1.2721 1.3866 1.4872 1.2602 1.4857 1.4018 1.0188 1.4809 1.3724 1.031 1.5422 1.5672 1.5323 1.1106 1.5541 1.1081 1.1095 1.1017 1.1154 1.4271 1.4013 1.5433 1.1055 1.4137 1.4232 1.0971 1.1045 1.1071 1.104 1.4179 1.096 1.4144 1.0952 1.0966 1.5472 1.5172 1.1092 1.1006 1.0983 1.1024 1.1025 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 19 8 8 11 10 10 17 7 7 7 8 8 9 6 6 6 10 10 22 4 4 4 6 6 24 6 6 11 5 5 5 7 7 13 4 4 9 9 9 15 10 10 10 29 29 30 11 11 16 12 12 16 14 14 15 1 1 5 17 17 17 19 19 36 2 2 3 2 2 2 38 38 39 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 20 11 27 27 17 32 32 8 9 21 9 21 21 10 22 23 22 23 23 6 24 25 24 25 25 11 12 12 7 13 26 13 26 26 9 14 14 15 28 28 29 30 31 30 31 31 16 33 33 16 34 34 15 35 35 5 18 18 19 36 37 36 37 37 3 18 18 38 39 40 39 40 40 116.0384 110.1487 120.9867 122.0769 123.0759 119.3435 117.4883 114.07 114.9708 108.2053 102.5523 108.2546 108.4621 114.284 109.1786 109.5182 108.3939 108.5929 106.5888 103.458 112.1492 110.9485 112.0776 109.718 108.4428 108.7544 130.9413 120.2335 111.3751 109.6406 105.7625 111.3863 109.033 109.4741 109.7461 129.2585 120.983 119.4741 120.6474 119.8785 110.2993 111.1842 110.9229 107.7101 108.3416 108.27 118.1115 121.3369 120.5515 119.8454 120.095 120.0596 121.351 119.0694 119.5793 124.3398 118.8846 116.7316 117.9474 106.8318 107.6966 107.7217 109.8228 106.1954 122.4592 110.8019 126.7296 104.5974 110.0579 110.1225 111.2973 111.3489 109.3396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 19 19 19 11 11 11 27 27 27 8 8 27 27 17 17 17 32 32 32 10 10 32 32 8 8 8 9 9 9 21 21 21 7 7 7 9 9 9 21 21 21 7 7 8 8 21 21 6 6 6 22 22 22 23 23 23 6 6 12 12 6 6 11 11 5 5 5 7 7 7 26 26 26 4 4 9 9 9 9 28 28 11 11 33 33 12 12 34 34 1 1 1 5 5 5 17 17 36 36 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 19 19 20 20 20 8 8 8 8 8 8 11 11 11 11 10 10 10 10 10 10 17 17 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 3 18 38 39 40 6 24 25 6 24 25 9 14 9 14 7 13 26 7 13 26 1 18 1 18 10 22 23 10 22 23 10 22 23 4 24 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32.7664 -24.6373 96.7286 -149.5431 -148.6026 32.4953 90.4897 -88.4124 -24.7524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 256.1720999999999 AuxInfo=1/0/N:13,20,15,16,12,14,7,18,8,10,6,9,11,17,19,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1OO1NNCCCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s5s7;s4s9;s9;s10;s11;s12;s14s15;s1s5;s17;s2s3s18;s2;s6;s7;s7;s8;s8;s10;s4;s12;s13;s13;s13;s5;s14;s15;s16;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.531998 0.000000 4.247624 2.263204 0.000000 4.506281 8.538229 7.650228 0.000000 2.284599 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13241 0.85927 0.96582 0.84988 1.14353 1.14330 1.13415 0.36425 0.37673 0.27721 1.13237 0.85929 0.95269 0.87343 1.00876 1.23299 1.19586 0.15969 0.44379 0.38961 1.13243 0.85926 0.97041 0.83903 1.28036 1.05211 1.08606 0.43924 0.37522 0.20282 1.15931 0.83096 0.83068 0.78454 0.92474 1.09172 1.04469 0.10610 0.32515 0.27774 1.15919 0.83111 0.82362 0.72589 1.06642 1.05576 0.98298 0.33977 0.30477 0.10970 1.17427 0.81396 0.72118 0.60605 0.89809 0.88876 0.85449 0.02995 0.11804 0.04040 1.17431 0.81411 0.72662 0.63207 0.87616 0.89477 0.88968 0.11839 0.16309 0.15957 1.17435 0.81416 0.73165 0.66945 0.79774 0.92558 0.89766 0.10126 0.21713 0.16588 1.17431 0.81384 0.75032 0.39719 0.88266 0.82961 0.90535 -0.15048 0.16265 -0.06056 1.17437 0.81413 0.72931 0.56404 0.82239 0.81907 0.94023 0.01277 0.03159 0.12512 1.17441 0.81384 0.76620 0.35681 0.93755 0.80478 0.83100 -0.07131 0.20662 0.02235 1.17433 0.81403 0.75008 0.53161 0.92359 0.80397 0.91212 0.14223 0.20806 0.17109 1.17421 0.81428 0.72466 0.69967 0.92535 0.90341 0.89775 0.23514 0.19520 0.17495 1.17428 0.81411 0.74535 0.51872 0.91397 0.82440 0.91564 0.10911 0.21889 0.15044 1.17434 0.81417 0.74947 0.50767 0.90413 0.81916 0.91002 0.00192 0.24209 0.14988 1.17440 0.81414 0.75551 0.51425 0.93182 0.79319 0.89169 0.13164 0.19913 0.01304 1.17447 0.81415 0.79034 0.22050 0.82614 0.83045 0.85883 0.10423 0.10363 0.05605 1.17417 0.81411 0.72375 0.69575 0.89634 0.91340 0.91194 0.14799 0.18167 0.17639 1.17456 0.81399 0.80759 0.20889 0.83846 0.74050 0.89784 0.03604 0.14987 0.05986 1.17433 0.81432 0.75416 0.66642 0.79611 0.97872 0.87431 0.12330 0.19366 0.13174 0.51189 0.24171 0.51142 0.27099 0.51466 0.28188 0.51044 0.21572 0.51844 0.27809 0.50434 0.24082 0.50635 0.22610 0.52146 0.24342 0.51307 0.26264 0.51403 0.27408 0.51220 0.25063 0.48173 0.18065 0.51992 0.24067 0.52089 0.25647 0.51997 0.25778 0.49573 0.22973 0.49316 0.22340 0.51413 0.24780 0.51330 0.24445 0.51337 0.24540 -3.1480 0.3697 -1.9183 3.7049 -99.6845 -113.4728 -123.7198 11.8719 6.2479 1.9183 12.6078 -1.1804 -11.4274 11.8719 6.2479 1.9183 -162.0881 31.6726 -4.2503 -27.2953 -29.5611 6.5839 16.4110 7.1259 0.4067 19.8483 -7126.5746 -1146.6139 -1092.5679 130.7884 205.7823 -45.2613 -7.6449 -24.6563 3.3639 -1548.3955 -1607.6384 -359.0840 115.1197 12.3817 -23.3193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:13,20,15,16,12,14,7,18,8,10,6,9,11,17,19,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1OO1NNCCCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s5s7;s4s9;s9;s10;s11;s12;s14s15;s1s5;s17;s2s3s18;s2;s6;s7;s7;s8;s8;s10;s4;s12;s13;s13;s13;s5;s14;s15;s16;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.684877 0.000000 4.342121 2.320897 0.000000 4.607762 8.543997 7.485882 0.000000 2.339065 4.254925 2.792825 5.110922 0.000000 3.611200 6.839159 5.382340 2.397301 3.071712 0.000000 3.819702 6.649927 4.881659 3.732607 2.507171 1.542232 0.000000 3.397816 7.491715 6.371615 1.485695 3.801218 1.567166 2.608831 0.000000 5.071740 8.045788 6.500876 2.313751 4.482259 1.532255 2.592581 2.418175 0.000000 2.904715 5.697214 4.111295 4.597208 1.480928 2.600953 1.554066 3.191422 3.983592 0.000000 5.480288 8.921044 7.612634 1.401770 5.449712 2.406378 3.691066 2.367907 1.427137 4.921112 0.000000 6.190293 8.553471 6.805728 3.632299 5.187886 2.669377 3.249890 3.797583 1.401328 4.747902 2.452434 0.000000 4.130917 6.163486 4.407496 5.959187 2.472135 3.955002 2.558550 4.570986 5.150655 1.543328 6.177934 5.677340 0.000000 6.858351 10.148844 8.822632 2.543944 6.800570 3.754507 4.946670 3.743296 2.472348 6.273107 1.413709 2.860497 7.459027 0.000000 7.443200 9.830385 8.135162 4.206549 6.591791 3.922206 4.618841 4.777795 2.439632 6.135503 2.820199 1.423202 7.045695 2.469391 0.000000 7.715007 10.543824 9.033096 3.777664 7.270127 4.327402 5.301351 4.743849 2.816618 6.768675 2.428596 2.455532 7.814932 1.417915 1.414410 0.000000 1.272102 3.748532 3.087956 5.101317 1.372365 3.539088 3.487192 3.870313 4.988339 2.508958 5.694202 5.886440 3.625602 7.059633 7.218531 7.709542 0.000000 2.431792 2.391389 2.485361 6.208306 2.487465 4.692079 4.753547 5.160230 5.985048 3.892743 6.712571 6.730849 4.827060 7.993278 8.012305 8.555361 1.547218 0.000000 3.748526 1.386594 1.260244 7.361402 2.929356 5.522663 5.276140 6.271914 6.737840 4.387632 7.675972 7.240312 4.934807 8.921703 8.551326 9.293556 2.626032 1.517191 0.000000 6.044860 1.487213 2.729599 9.777025 5.237494 7.899177 7.543758 8.708974 9.033200 6.621434 10.029983 9.369003 6.830689 11.222109 10.637049 11.480272 5.010241 3.772547 2.438220 0.000000 3.181260 5.967705 4.668817 2.908786 2.698507 1.110619 2.163843 2.186295 2.158494 2.810078 2.982433 3.097574 4.253440 4.260698 4.338590 4.789532 2.935785 3.835498 4.697618 7.059396 0.000000 4.574387 7.663212 5.865597 3.854988 3.445923 2.174665 1.108091 2.836999 2.842358 2.174802 3.770894 3.436306 2.737323 4.918389 4.657116 5.264610 4.414292 5.771511 6.297285 8.531621 3.081141 0.000000 4.530648 6.567316 4.563793 4.489964 2.760777 2.180088 1.109478 3.554413 2.824174 2.178430 4.155600 2.996732 2.795174 5.260936 4.390806 5.332189 3.919859 4.940770 5.182685 7.288323 2.524711 1.777864 0.000000 2.530674 6.885071 6.070969 2.157571 3.561087 2.228790 3.154921 1.101662 3.326433 3.248803 3.257568 4.690304 4.699783 4.600458 5.709038 5.659896 3.260181 4.504600 5.769585 8.193993 2.383656 3.572901 4.109144 0.000000 3.832203 8.072964 6.854407 2.153228 4.123951 2.209001 2.664191 1.115409 2.981622 3.151419 2.944177 4.253454 4.282057 4.209850 5.209615 5.180459 4.356661 5.792818 6.832949 9.250188 3.059228 2.481891 3.717260 1.798688 0.000000 2.426634 6.060480 4.818943 4.291008 2.074823 2.810261 2.181269 2.807081 4.259058 1.105546 4.908567 5.259510 2.177552 6.298868 6.576335 7.002331 2.542557 4.075144 4.846571 7.126928 3.103453 2.539850 3.088709 2.663211 2.610009 0.000000 5.135850 9.292138 8.366374 1.018791 5.933790 3.372580 4.621841 2.191748 3.266392 5.376878 2.125961 4.520642 6.704992 2.860246 4.910810 4.236953 5.806675 6.921065 8.160431 10.579099 3.870739 4.626274 5.443931 2.632939 2.578142 4.914631 0.000000 6.277751 8.132406 6.215492 4.489502 4.890388 2.972890 3.102690 4.356743 2.175927 4.529732 3.452048 1.097079 5.262260 3.957547 2.187398 3.448510 5.766105 6.526128 6.812584 8.806677 3.270107 3.385780 2.488967 5.170346 4.759140 5.243192 5.433788 0.000000 4.818092 7.255992 5.502407 5.999394 3.432684 4.224261 2.795373 4.672653 5.262171 2.187372 6.195641 5.777616 1.104523 7.409389 7.058208 7.767080 4.518869 5.829092 6.026413 7.928927 4.769033 2.513460 3.143798 4.955399 4.139986 2.533855 6.665990 5.437728 0.000000 4.826581 6.098310 4.080330 6.503236 2.766246 4.291812 2.830329 5.208404 5.319033 2.200543 6.512090 5.584253 1.107094 7.717036 6.944950 7.882387 4.077783 5.046500 4.863914 6.565377 4.499830 3.097657 2.612389 5.424787 5.035151 3.106151 7.335639 4.972584 1.785941 0.000000 4.098468 5.829141 4.342056 6.680867 2.721399 4.783135 3.523084 5.227703 6.094915 2.194901 7.052930 6.702181 1.103999 8.381365 8.086520 8.817553 3.626666 4.716809 4.750475 6.465544 4.952924 3.754303 3.810375 5.152103 4.934722 2.514611 7.366777 6.297461 1.790593 1.791870 0.000000 3.231696 3.837553 1.959626 5.868254 1.030969 3.663359 2.975340 4.645965 4.903415 2.180008 6.022433 5.362223 2.718352 7.302868 6.766088 7.601461 2.062134 2.587887 2.476043 4.597304 3.197194 3.935325 2.832982 4.494563 5.001921 3.001329 6.752783 4.871884 3.769831 2.599745 2.955895 0.000000 7.401609 10.900957 9.710925 2.874716 7.618927 4.597406 5.845931 4.270398 3.471780 7.084267 2.193454 3.956437 8.307019 1.095954 3.461037 2.188929 7.749638 8.683923 9.716071 12.039645 5.079384 5.771777 6.261635 5.023396 4.687237 6.977303 2.803080 5.053471 8.218731 8.649555 9.185123 8.193656 0.000000 8.344693 10.379323 8.592056 5.300592 7.292941 4.841786 5.355049 5.816500 3.432720 6.872459 3.915348 2.188168 7.647404 3.457472 1.095186 2.179867 8.009296 8.720763 9.115311 11.068746 5.198939 5.377951 4.941490 6.742340 6.214769 7.419517 6.000242 2.518899 7.656769 7.408727 8.710303 7.340488 4.359853 0.000000 8.775289 11.556285 10.058881 4.697823 8.360494 5.422110 6.380164 5.771203 3.913195 7.858516 3.422226 3.447429 8.876118 2.173466 2.175858 1.096599 8.786223 9.594520 10.325283 12.474686 5.861497 6.295589 6.376406 6.672921 6.175591 8.084433 5.012740 4.351583 8.791717 8.919344 9.890598 8.671317 2.507852 2.504307 0.000000 2.856768 2.886111 2.980233 5.883778 3.018824 4.533550 4.898728 5.057822 5.643774 4.364264 6.300832 6.344404 5.482042 7.486744 7.527005 8.017935 2.149002 1.109238 2.134671 4.211371 3.525374 5.965528 5.028820 4.443372 5.862527 4.580292 6.608487 6.211996 6.443771 5.641383 5.547751 3.094673 8.154082 8.225193 9.012771 0.000000 2.570470 2.447993 3.316553 6.735009 3.326110 5.485159 5.605890 5.699520 6.819647 4.617262 7.404415 7.671821 5.508645 8.694986 8.929610 9.370114 2.154208 1.100645 2.155423 3.924259 4.668228 6.564267 5.913539 4.883399 6.295464 4.583405 7.333686 7.540776 6.473763 5.851008 5.232187 3.551653 9.296562 9.687212 10.401882 1.767164 0.000000 6.706375 2.059444 3.792698 10.579457 6.172735 8.816389 8.536019 9.538219 9.964332 7.573136 10.896495 10.343860 7.812076 12.084814 11.591849 12.387054 5.784950 4.448150 3.310427 1.098274 7.939971 9.530781 8.330206 8.944400 10.103391 7.994832 11.339125 9.820333 8.905601 7.603446 7.379089 5.610416 12.861049 12.039866 13.371898 4.836905 4.366059 0.000000 6.192176 2.133456 2.726296 10.016122 5.171215 8.020796 7.459586 8.844133 9.207325 6.432960 10.268807 9.528118 6.397756 11.501989 10.846682 11.745524 5.133923 4.145495 2.742349 1.102383 7.293898 8.370162 7.189914 8.374959 9.265567 6.968507 10.828854 8.904514 7.468884 6.089899 5.935173 4.487824 12.353336 11.264610 12.764384 4.781836 4.335823 1.816848 0.000000 6.462645 2.134388 2.705068 9.786539 5.418891 7.845164 7.525295 8.807630 8.836874 6.798882 9.892051 9.023175 7.042882 11.004373 10.230318 11.139264 5.339169 4.111262 2.723937 1.102539 6.974259 8.538442 7.130246 8.393223 9.407993 7.427155 10.641032 8.402016 8.138477 6.641930 6.831949 4.656324 11.860949 10.573478 12.093695 4.329387 4.479257 1.817537 1.798847 0.000000 0.6187401 0.1398184 0.1363364 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11009 LenP2D= 34758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.91D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.182296684547 -917.136517084184 0.045779600363 -917.444741314754 -0.308224230570 -917.501196016450 -0.056454701695 -917.596739794858 -0.095543778409 -917.601357897613 -0.004618102755 -917.601859140188 -0.000501242575 -917.602092637928 -0.000233497740 -917.602106568851 -0.000013930923 -917.602222945033 -0.000116376182 -917.602222718360 0.000000226673 -917.602223279492 -0.000000561132 -917.602223356455 -0.000000076964 -917.602223389827 -0.000000033372 -917.602223393737 -0.000000003910 -917.602223393834 -0.000000000097 -917.602223393871 -0.000000000037 -917.602223393872 0.000000000000 -917.602223394 18 9.139330455646e+02 -5.199808197302e+03 1.838967915659e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23851205e+00 1.45457601e-01 -7.54700484e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024165872 0.024679135 0.060109753 -0.003257423 -0.002896128 0.016688577 0.013775522 0.015349496 -0.066539598 -0.003109533 0.002642158 -0.019519765 0.007205703 0.007041309 0.002065599 -0.001990583 -0.005416818 0.004615889 0.000570730 0.001537023 -0.001573896 -0.006300670 -0.010477378 0.017557357 0.002165937 0.005366262 0.018016016 -0.004532600 0.000304362 0.002563346 -0.014265242 0.002674925 0.007563015 0.000638233 -0.002922638 -0.007575726 -0.003553008 0.006257842 0.001139815 0.005114756 -0.000652798 0.001506731 -0.000594983 -0.005624287 -0.012269316 0.011981370 -0.000291034 0.002185098 -0.017030601 -0.017541692 -0.055268360 0.002560844 -0.007347383 0.019092255 -0.008361208 -0.014512425 0.053465425 -0.006801727 -0.002685807 0.003327886 0.001132448 0.005600397 -0.001531420 0.000382156 0.000514103 0.002459465 -0.003019121 -0.000223012 -0.000934541 0.002468682 0.005497553 -0.005962693 0.002399649 0.002486894 -0.001418486 -0.003789996 -0.008659154 -0.011265586 0.004878078 0.002006837 0.007400539 -0.004244778 -0.001001589 -0.005027485 0.004808239 0.003520719 -0.000155716 0.000458501 -0.004790829 -0.005671584 -0.004137003 0.001035149 0.002408530 -0.004299059 -0.002113707 0.002900286 0.004929507 0.000833672 0.005848071 0.002625942 -0.003095178 -0.004911392 0.004457519 -0.001434632 -0.000924825 -0.001159215 0.004435973 -0.003710039 0.004231297 0.001115920 -0.012252758 -0.005434715 -0.001066840 -0.004008367 -0.003411544 0.002768268 -0.004633240 -0.001657980 -0.002914670 -0.005758859 0.066539598 0.013062728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.619700112151 -917.619755117457 -0.000055005306 -917.619752838659 0.000002278799 -917.620033133100 -0.000280294441 -917.620033420549 -0.000000287449 -917.620033014495 0.000000406053 -917.620033815575 -0.000000801080 -917.620033884835 -0.000000069260 -917.620033887043 -0.000000002208 -917.620033887203 -0.000000000160 -917.620033887334 -0.000000000131 -917.620033887293 0.000000000040 -917.620033887 12 9.131332854454e+02 -5.168240067618e+03 1.823671748566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.830297 -18.786205 -18.732458 -14.021183 -13.996171 -10.054768 -10.007168 -9.966280 -9.941034 -9.934384 -9.926113 -9.917046 -9.904533 -9.897487 -9.892402 -9.889969 -9.889352 -9.889297 -9.885928 -9.880829 -1.032727 -0.954401 -0.944650 -0.853230 -0.844577 -0.746136 -0.737202 -0.718939 -0.690301 -0.660972 -0.649125 -0.645405 -0.609614 -0.567833 -0.549303 -0.535700 -0.529789 -0.517901 -0.505169 -0.474752 -0.463564 -0.456912 -0.441942 -0.435431 -0.427942 -0.420382 -0.410620 -0.405611 -0.398992 -0.385774 -0.383565 -0.370403 -0.368851 -0.362858 -0.358450 -0.351426 -0.346328 -0.336919 -0.327100 -0.324057 -0.321077 -0.314209 -0.306242 -0.303514 -0.296455 -0.283826 -0.280297 -0.274432 -0.254418 -0.243411 -0.217180 -0.205849 -0.203727 -0.149244 -0.069464 -0.024336 -0.019562 -0.003128 0.024248 0.069393 0.074422 0.081886 0.091583 0.101176 0.102432 0.110576 0.115582 0.119288 0.124997 0.126732 0.128556 0.131055 0.143625 0.149277 0.154059 0.155242 0.156472 0.160666 0.169335 0.171092 0.177691 0.182252 0.188718 0.192947 0.197958 0.202603 0.207810 0.209236 0.224365 0.229551 0.232793 0.238818 0.240649 0.246068 0.252370 0.260818 0.265295 0.275069 0.280448 0.286447 0.290211 0.296485 0.300930 0.308283 0.310721 0.318005 0.328696 0.341735 0.350817 0.354602 0.357053 0.364033 0.368238 0.379265 0.383384 0.386169 0.387734 0.402146 0.407182 0.408872 0.415011 0.424774 0.427441 0.432998 0.451363 0.460954 0.462823 0.473333 0.478578 0.484166 0.492924 0.496504 0.502038 0.513266 0.525367 0.535750 0.542314 0.564311 0.603579 0.613554 0.620422 0.631961 0.640228 0.643860 0.655240 0.670619 0.681991 0.708363 0.714370 0.727077 0.737935 0.750510 0.788008 0.795759 0.797508 0.811776 0.820615 0.838555 0.848693 0.864219 0.885906 0.906885 0.917330 0.927815 0.933793 0.941129 0.945371 0.973016 0.978063 1.004827 1.011712 1.022340 1.028668 1.034597 1.055675 1.060592 1.081578 1.090353 1.101148 1.110587 1.132044 1.158670 1.160872 1.177174 1.192803 1.201626 1.225116 1.240968 1.247787 1.279314 1.311716 1.351982 1.382094 1.460685 1.487598 1.498000 1.566872 1.613515 1.676566 1.735470 22.334528 22.353273 22.458809 22.487353 22.529702 22.562346 22.596487 22.604039 22.620463 22.636364 22.661476 22.684887 22.695770 22.736023 22.805723 31.504466 31.544185 41.474910 41.509394 41.577347 29.115939 29.117202 29.117574 22.044810 22.046775 15.957861 15.958531 15.958465 15.959568 15.953972 15.954552 15.958332 15.957163 15.956924 15.956385 15.952829 15.956677 15.955416 15.955392 15.956368 2.489240 2.770776 2.493978 1.744063 2.083431 1.555847 1.513121 1.548551 1.541974 1.619951 1.660263 1.573662 1.479855 1.586510 1.473407 1.624617 1.700249 1.502038 1.410910 1.531106 1.224539 1.239470 1.862708 1.305392 1.306388 1.252486 1.391705 1.272252 1.349269 1.496430 1.170412 1.302537 1.278403 1.303265 1.549161 1.641674 1.525897 1.518196 1.752409 1.427626 1.695982 1.120009 1.418762 1.342862 1.260012 1.370246 2.298519 1.476151 2.423051 1.225179 1.954840 2.364616 1.223263 1.528646 2.292632 2.060678 1.440918 1.517172 2.051683 1.321429 1.419448 1.106926 1.199167 1.156069 1.301391 1.563168 1.525724 1.637254 1.125628 1.378417 1.443583 1.667682 1.162586 1.310966 1.404234 1.274924 1.171855 1.231281 1.332609 1.312163 1.513822 1.359125 1.367409 1.294967 1.737914 1.446709 1.380474 1.480814 1.573961 1.302636 1.249978 1.458865 1.265618 1.305486 1.310338 1.419949 1.556271 1.425335 1.697433 1.222339 1.658994 1.577542 2.152704 2.007215 1.408601 1.864029 1.452473 2.036599 1.706947 1.858467 2.073792 1.878388 1.852758 1.705271 1.744070 1.496787 2.177615 1.870056 1.783953 2.094808 2.125091 1.906867 1.713375 2.187988 2.148583 2.083816 1.920760 3.092326 2.286113 1.933566 2.239161 2.204875 2.554879 2.073087 2.066422 1.923991 2.073758 2.088840 2.048710 2.351180 2.241071 2.082299 2.731754 2.787836 2.334970 2.284049 2.370687 2.442205 2.175632 2.639716 2.601506 2.270275 2.699926 2.594053 2.669355 2.754809 2.712655 2.770558 2.773074 2.868404 2.849909 2.848779 2.818633 2.901666 2.850908 2.796806 2.791686 2.898301 2.978828 2.916898 2.910387 2.913363 2.528866 2.678830 2.911781 2.637043 2.781075 2.703638 2.677731 2.764515 2.711142 2.780141 2.916326 2.690605 2.631683 2.760430 2.829053 2.792120 2.846383 2.750621 2.724012 3.027654 2.894531 3.139350 3.411729 3.724628 3.171229 5.048854 5.296397 5.225413 57.408812 57.408305 57.397886 57.390994 57.414739 57.409714 57.401904 57.408182 57.386818 57.396024 57.388725 57.396363 57.395990 57.387324 57.381907 80.074021 80.071439 105.850103 105.842654 105.843420 9.131332854454D+02 PT4338S 2018-04-13T16:23:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.246566 -0.248484 -0.236943 -0.375629 -0.399199 -0.145200 -0.448767 -0.494869 0.295100 -0.033011 0.157747 -0.431095 -0.744615 -0.384917 -0.272853 -0.218808 0.221210 -0.635511 0.272407 -0.507069 0.246401 0.217595 0.203457 0.273841 0.203468 0.254836 0.267550 0.235123 0.224296 0.211889 0.237164 0.337620 0.239407 0.222644 0.222241 0.274534 0.283443 0.238072 0.242252 0.241239 0.00000 -10.05477 -10.00717 -9.96628 -9.94103 -9.93438 -9.92611 -9.91705 -9.90453 -9.89749 -9.89240 -9.88997 -9.88935 -9.88930 -9.88593 -9.88083 -1.03273 -0.95440 -0.94465 -0.85323 -0.84458 -0.74614 -0.73720 -0.71894 -0.69030 -0.66097 -0.64912 -0.64540 -0.60961 -0.56783 -0.54930 -0.53570 -0.52979 -0.51790 -0.50517 -0.47475 -0.46356 -0.45691 -0.44194 -0.43543 -0.42794 -0.42038 -0.41062 -0.40561 -0.39899 -0.38577 -0.38356 -0.37040 -0.36885 -0.36286 -0.35845 -0.35143 -0.34633 -0.33692 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13251 0.85920 0.96940 0.86917 1.14050 1.13668 1.10297 0.39110 0.39096 0.29368 1.13243 0.85925 0.95580 0.88745 1.02081 1.21715 1.17260 0.19534 0.42996 0.38093 1.13252 0.85920 0.97202 0.86661 1.25237 1.06006 1.06931 0.44054 0.39837 0.22676 1.15913 0.83119 0.81582 0.75189 0.98327 1.12393 0.99878 0.17859 0.36516 0.20599 1.15918 0.83110 0.82539 0.71947 1.06630 1.05534 0.98714 0.34000 0.29410 0.10649 1.17429 0.81398 0.72165 0.60164 0.89359 0.88486 0.85213 0.03264 0.11395 0.03926 1.17432 0.81414 0.72520 0.64083 0.87028 0.89735 0.88809 0.10203 0.16882 0.15204 1.17435 0.81418 0.73103 0.67095 0.82821 0.89485 0.89977 0.13502 0.16196 0.16601 1.17433 0.81389 0.74753 0.41825 0.86789 0.82813 0.90970 -0.11465 0.17644 -0.07427 1.17435 0.81412 0.73001 0.56839 0.82534 0.81824 0.94468 0.01549 0.03979 0.12316 1.17441 0.81389 0.76564 0.33302 0.92489 0.80722 0.84130 -0.09423 0.16000 0.04558 1.17437 0.81404 0.74878 0.55675 0.90574 0.79633 0.91535 0.14445 0.20686 0.16299 1.17424 0.81430 0.72385 0.70709 0.91943 0.89882 0.89196 0.22712 0.19074 0.17334 1.17430 0.81417 0.74227 0.53119 0.89192 0.83157 0.91358 0.12341 0.22206 0.14132 1.17437 0.81420 0.74797 0.52249 0.88726 0.81649 0.91115 0.02724 0.24089 0.13671 1.17443 0.81416 0.75570 0.52400 0.91258 0.78933 0.89413 0.13512 0.21440 -0.00616 1.17455 0.81420 0.78924 0.24292 0.81083 0.81789 0.85096 0.12130 0.11467 0.05037 1.17419 0.81412 0.72596 0.69010 0.89988 0.91091 0.90245 0.15531 0.17658 0.15984 1.17468 0.81400 0.80854 0.24801 0.80707 0.72559 0.89148 0.04261 0.15156 0.04900 1.17437 0.81433 0.75262 0.67720 0.83430 0.96370 0.83029 0.14488 0.19267 0.11937 0.51335 0.24027 0.51118 0.27877 0.51362 0.28940 0.51289 0.20577 0.51457 0.29004 0.51345 0.22308 0.49913 0.22262 0.51735 0.25847 0.50970 0.26932 0.50969 0.28258 0.50970 0.25752 0.47656 0.17699 0.51532 0.26143 0.51661 0.26547 0.51683 0.26691 0.49887 0.22379 0.50136 0.21516 0.51230 0.24681 0.50954 0.24442 0.50926 0.24467 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 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.286165 -0.251717 -0.277747 -0.413756 -0.384503 -0.127995 -0.433098 -0.476339 0.252756 -0.053581 0.228284 -0.425655 -0.720900 -0.385777 -0.278763 -0.207700 0.213085 -0.609340 0.287436 -0.503738 0.246376 0.210053 0.196976 0.281337 0.195391 0.263468 0.278249 0.224188 0.220983 0.207734 0.232780 0.346446 0.223252 0.217917 0.216255 0.277331 0.283481 0.240884 0.246040 0.246071 0.00000 -1.31766402e+00 -4.26918152e-02 -5.83655569e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3492 -0.1085 -1.4835 3.6646 -98.3705 -114.9660 -121.3287 11.6577 11.7430 -0.2460 13.1845 -3.4109 -9.7736 11.6577 11.7430 -0.2460 -177.6870 28.6924 0.4122 -34.5000 -51.8340 5.7899 29.3271 2.3681 -5.3726 12.5847 -7093.4966 -1291.8523 -1122.6979 167.7163 342.6973 0.3647 -33.8568 44.0604 -25.5678 -1520.9483 -1534.1435 -407.4362 105.3495 19.6353 -15.2218 0 -917.6200339 6.634E-9 7.232E-5 9.8023806,-2.5359469,-7.2664337,8.667199,8.7306372,-0.1828857 C01 [X(C15H20N2O3)] -1.317664 -0.0426918 -0.5836556 @ -0.000049099 0.000074938 -0.000053792 0.000316092 0.000123099 -0.000075007 -0.000051422 0.000003004 0.000025384 -0.000032712 -0.000002924 -0.000019213 -0.000010644 0.000091033 0.000038384 0.000091759 -0.000126657 -0.000080102 -0.000094709 0.000045915 0.000001425 -0.000036601 0.000034954 0.000043148 -0.000141212 0.000110639 0.000075525 -0.000008134 0.000062131 0.000037789 0.000074692 -0.000016744 0.000000873 0.000033246 -0.000062290 -0.000039926 0.000077771 -0.000069691 0.000007723 0.000018083 -0.000012519 0.000015658 -0.000041827 -0.000004224 -0.000042285 0.000013765 -0.000004331 0.000032349 0.000225038 -0.000199620 0.000063804 -0.000067511 0.000026550 -0.000211392 -0.000352407 -0.000154597 0.000096799 -0.000078453 -0.000061686 -0.000082941 -0.000015156 0.000000849 -0.000013433 0.000016173 0.000019604 0.000005918 -0.000009232 -0.000026516 0.000004161 0.000011862 0.000015909 0.000005900 -0.000005678 -0.000020629 -0.000006770 0.000000962 -0.000037599 -0.000048743 0.000019990 0.000017015 0.000050372 -0.000016871 0.000015059 -0.000014009 0.000004287 0.000053953 -0.000023085 -0.000009185 -0.000000217 -0.000005258 -0.000025743 0.000021271 0.000008649 0.000079886 -0.000008057 0.000016393 -0.000009791 0.000021119 0.000019039 0.000020713 -0.000008580 -0.000003692 0.000007098 -0.000010318 -0.000024138 -0.000037204 0.000052956 0.000096155 0.000036818 -0.000002392 0.000047384 0.000020828 0.000010174 0.000018284 0.000007858 0.000029011 0.000023755 0.000016672 0.000000410 0.000008914 256.1720999999999 AuxInfo=1/0/N:13,20,15,16,12,14,7,18,8,10,6,9,11,17,19,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1OO1NNCCCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s5s7;s4s9;s9;s10;s11;s12;s14s15;s1s5;s17;s2s3s18;s2;s6;s7;s7;s8;s8;s10;s4;s12;s13;s13;s13;s5;s14;s15;s16;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000289282 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:13,20,15,16,12,14,7,18,8,10,6,9,11,17,19,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1OO1NNCCCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s5s7;s4s9;s9;s10;s11;s12;s14s15;s1s5;s17;s2s3s18;s2;s6;s7;s7;s8;s8;s10;s4;s12;s13;s13;s13;s5;s14;s15;s16;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20887.inp" -scrdir="/scratch/" chk=000289282-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 000289282 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000343 0.000102 0.137144 0.027373 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.113692e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.8150022981 240 560 240 74 74 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 40 40 40 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 0 256.1720999999999 AuxInfo=1/0/N:13,20,15,16,12,14,7,18,8,10,6,9,11,17,19,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1OO1NNCCCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s5s7;s4s9;s9;s10;s11;s12;s14s15;s1s5;s17;s2s3s18;s2;s6;s7;s7;s8;s8;s10;s4;s12;s13;s13;s13;s5;s14;s15;s16;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.684876 0.000000 4.342120 2.320897 0.000000 4.607762 8.543998 7.485882 0.000000 2.339065 4.254925 2.792824 5.110923 0.000000 3.611199 6.839159 5.382339 2.397301 3.071712 0.000000 3.819702 6.649927 4.881658 3.732607 2.507171 1.542232 0.000000 3.397816 7.491715 6.371614 1.485695 3.801218 1.567166 2.608831 0.000000 5.071739 8.045788 6.500875 2.313751 4.482259 1.532255 2.592581 2.418175 0.000000 2.904715 5.697213 4.111295 4.597208 1.480928 2.600953 1.554065 3.191421 3.983592 0.000000 5.480288 8.921044 7.612634 1.401770 5.449713 2.406378 3.691067 2.367908 1.427137 4.921113 0.000000 6.190293 8.553472 6.805728 3.632299 5.187887 2.669377 3.249890 3.797583 1.401328 4.747902 2.452433 0.000000 4.130918 6.163486 4.407495 5.959188 2.472135 3.955003 2.558550 4.570987 5.150655 1.543329 6.177935 5.677341 0.000000 6.858351 10.148844 8.822631 2.543943 6.800570 3.754507 4.946671 3.743296 2.472349 6.273107 1.413709 2.860497 7.459028 0.000000 7.443200 9.830385 8.135162 4.206548 6.591792 3.922206 4.618842 4.777796 2.439632 6.135504 2.820199 1.423202 7.045696 2.469391 0.000000 7.715006 10.543825 9.033096 3.777664 7.270128 4.327403 5.301351 4.743849 2.816618 6.768675 2.428595 2.455531 7.814932 1.417916 1.414410 0.000000 1.272102 3.748532 3.087955 5.101317 1.372365 3.539088 3.487192 3.870312 4.988339 2.508958 5.694202 5.886440 3.625602 7.059633 7.218531 7.709542 0.000000 2.431791 2.391388 2.485361 6.208307 2.487465 4.692079 4.753547 5.160230 5.985048 3.892743 6.712571 6.730849 4.827060 7.993278 8.012305 8.555361 1.547218 0.000000 3.748526 1.386594 1.260244 7.361403 2.929356 5.522663 5.276140 6.271914 6.737840 4.387632 7.675973 7.240313 4.934808 8.921703 8.551326 9.293556 2.626032 1.517191 0.000000 6.044860 1.487214 2.729600 9.777025 5.237494 7.899177 7.543758 8.708974 9.033200 6.621435 10.029983 9.369004 6.830689 11.222110 10.637050 11.480272 5.010241 3.772547 2.438220 0.000000 3.181259 5.967705 4.668817 2.908786 2.698507 1.110619 2.163842 2.186295 2.158494 2.810078 2.982433 3.097574 4.253440 4.260698 4.338590 4.789532 2.935785 3.835499 4.697619 7.059397 0.000000 4.574387 7.663211 5.865596 3.854988 3.445923 2.174665 1.108091 2.837000 2.842358 2.174801 3.770894 3.436307 2.737324 4.918390 4.657117 5.264610 4.414292 5.771511 6.297285 8.531621 3.081141 0.000000 4.530649 6.567316 4.563793 4.489964 2.760777 2.180088 1.109478 3.554414 2.824173 2.178430 4.155600 2.996732 2.795174 5.260936 4.390806 5.332189 3.919859 4.940770 5.182686 7.288323 2.524711 1.777864 0.000000 2.530674 6.885071 6.070969 2.157571 3.561088 2.228790 3.154920 1.101661 3.326433 3.248803 3.257569 4.690304 4.699784 4.600457 5.709038 5.659896 3.260181 4.504601 5.769585 8.193994 2.383656 3.572901 4.109144 0.000000 3.832204 8.072964 6.854407 2.153228 4.123951 2.209001 2.664192 1.115409 2.981622 3.151419 2.944177 4.253454 4.282058 4.209850 5.209615 5.180458 4.356661 5.792818 6.832949 9.250188 3.059228 2.481891 3.717261 1.798687 0.000000 2.426634 6.060479 4.818942 4.291009 2.074823 2.810261 2.181269 2.807082 4.259058 1.105545 4.908568 5.259511 2.177552 6.298868 6.576336 7.002331 2.542557 4.075144 4.846572 7.126929 3.103453 2.539850 3.088709 2.663211 2.610009 0.000000 5.135851 9.292139 8.366373 1.018791 5.933790 3.372579 4.621841 2.191748 3.266392 5.376878 2.125961 4.520642 6.704993 2.860245 4.910810 4.236953 5.806675 6.921066 8.160432 10.579099 3.870739 4.626274 5.443931 2.632938 2.578142 4.914631 0.000000 6.277751 8.132407 6.215492 4.489502 4.890389 2.972891 3.102690 4.356743 2.175927 4.529732 3.452048 1.097079 5.262260 3.957547 2.187398 3.448510 5.766105 6.526128 6.812585 8.806677 3.270108 3.385780 2.488967 5.170346 4.759140 5.243192 5.433788 0.000000 4.818093 7.255993 5.502407 5.999394 3.432684 4.224261 2.795373 4.672653 5.262171 2.187372 6.195642 5.777617 1.104523 7.409389 7.058208 7.767080 4.518870 5.829092 6.026413 7.928927 4.769033 2.513460 3.143799 4.955399 4.139987 2.533856 6.665991 5.437729 0.000000 4.826581 6.098311 4.080330 6.503236 2.766245 4.291812 2.830329 5.208404 5.319033 2.200543 6.512090 5.584253 1.107094 7.717036 6.944950 7.882387 4.077783 5.046500 4.863915 6.565378 4.499830 3.097657 2.612389 5.424787 5.035151 3.106151 7.335639 4.972584 1.785941 0.000000 4.098468 5.829141 4.342055 6.680867 2.721398 4.783134 3.523083 5.227703 6.094914 2.194901 7.052930 6.702181 1.103998 8.381365 8.086520 8.817552 3.626666 4.716808 4.750475 6.465545 4.952924 3.754302 3.810375 5.152103 4.934721 2.514611 7.366776 6.297461 1.790593 1.791869 0.000000 3.231695 3.837553 1.959625 5.868255 1.030968 3.663359 2.975339 4.645965 4.903416 2.180008 6.022433 5.362223 2.718352 7.302869 6.766088 7.601461 2.062133 2.587887 2.476044 4.597305 3.197194 3.935325 2.832982 4.494563 5.001920 3.001329 6.752783 4.871885 3.769831 2.599745 2.955894 0.000000 7.401610 10.900958 9.710925 2.874716 7.618928 4.597407 5.845932 4.270399 3.471781 7.084267 2.193454 3.956437 8.307020 1.095954 3.461036 2.188928 7.749638 8.683924 9.716072 12.039645 5.079384 5.771778 6.261635 5.023396 4.687237 6.977303 2.803080 5.053471 8.218732 8.649555 9.185123 8.193657 0.000000 8.344693 10.379322 8.592056 5.300591 7.292940 4.841786 5.355049 5.816500 3.432720 6.872458 3.915348 2.188167 7.647404 3.457472 1.095186 2.179867 8.009295 8.720763 9.115311 11.068746 5.198939 5.377951 4.941489 6.742339 6.214768 7.419517 6.000242 2.518898 7.656769 7.408727 8.710302 7.340488 4.359853 0.000000 8.775289 11.556285 10.058880 4.697822 8.360494 5.422110 6.380163 5.771203 3.913195 7.858515 3.422225 3.447428 8.876118 2.173466 2.175857 1.096599 8.786223 9.594520 10.325283 12.474686 5.861497 6.295589 6.376406 6.672920 6.175591 8.084433 5.012740 4.351582 8.791717 8.919344 9.890597 8.671317 2.507852 2.504306 0.000000 2.856768 2.886111 2.980233 5.883778 3.018825 4.533550 4.898728 5.057822 5.643774 4.364264 6.300832 6.344404 5.482043 7.486743 7.527005 8.017935 2.149002 1.109239 2.134671 4.211371 3.525374 5.965528 5.028820 4.443373 5.862527 4.580292 6.608487 6.211996 6.443771 5.641384 5.547752 3.094673 8.154082 8.225192 9.012770 0.000000 2.570470 2.447993 3.316553 6.735009 3.326110 5.485158 5.605890 5.699519 6.819647 4.617262 7.404415 7.671821 5.508646 8.694986 8.929611 9.370114 2.154208 1.100646 2.155423 3.924260 4.668228 6.564266 5.913539 4.883399 6.295464 4.583405 7.333686 7.540777 6.473763 5.851008 5.232186 3.551653 9.296563 9.687212 10.401882 1.767165 0.000000 6.706375 2.059445 3.792699 10.579457 6.172736 8.816389 8.536019 9.538219 9.964332 7.573136 10.896495 10.343861 7.812076 12.084814 11.591850 12.387054 5.784950 4.448150 3.310427 1.098274 7.939971 9.530781 8.330206 8.944400 10.103391 7.994832 11.339125 9.820333 8.905602 7.603447 7.379089 5.610416 12.861049 12.039866 13.371898 4.836905 4.366059 0.000000 6.192175 2.133456 2.726296 10.016122 5.171214 8.020795 7.459585 8.844132 9.207324 6.432959 10.268807 9.528118 6.397756 11.501988 10.846682 11.745523 5.133922 4.145494 2.742349 1.102383 7.293897 8.370161 7.189913 8.374959 9.265566 6.968506 10.828853 8.904514 7.468884 6.089899 5.935172 4.487823 12.353336 11.264609 12.764383 4.781836 4.335823 1.816849 0.000000 6.462644 2.134388 2.705068 9.786540 5.418891 7.845164 7.525295 8.807630 8.836874 6.798882 9.892051 9.023176 7.042883 11.004373 10.230318 11.139264 5.339169 4.111262 2.723937 1.102539 6.974259 8.538442 7.130245 8.393223 9.407993 7.427155 10.641032 8.402016 8.138478 6.641930 6.831949 4.656324 11.860949 10.573477 12.093695 4.329387 4.479258 1.817537 1.798848 0.000000 C15H20N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:13,20,15,16,12,14,7,18,8,10,6,9,11,17,19,4,5,1,3,2/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,18.1,19.1/rA:40O1OO1NNCCCC3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s4s6;s6;s5s7;s4s9;s9;s10;s11;s12;s14s15;s1s5;s17;s2s3s18;s2;s6;s7;s7;s8;s8;s10;s4;s12;s13;s13;s13;s5;s14;s15;s16;s18;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6187401 0.1398184 0.1363364 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11009 LenP2D= 34758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.91D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.201535007668 -917.017335880847 0.184199126821 -917.403054931393 -0.385719050545 -917.324541770885 0.078513160508 -917.578392252142 -0.253850481257 -917.615760820523 -0.037368568381 -917.618362278094 -0.002601457571 -917.619833719301 -0.001471441207 -917.619920337230 -0.000086617929 -917.619928736789 -0.000008399558 -917.619931744072 -0.000003007284 -917.620036890249 -0.000105146177 -917.620037259242 -0.000000368993 -917.620037145691 0.000000113551 -917.620037295792 -0.000000150101 -917.620037300080 -0.000000004288 -917.620037300650 -0.000000000570 -917.620037300726 -0.000000000076 -917.620037300732 -0.000000000006 -917.620037301 19 9.131333988226e+02 -5.168240332801e+03 1.823671894379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208135. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 2.95D+02 8.69D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 9.03D+01 3.36D+00. 120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.58D-01 4.78D-02. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 9.24D-05 9.06D-04. 73 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.19D-08 8.33D-06. 4 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.18D-12 1.26D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 6.53D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 560 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.737 11.568 160.787 -4.132 23.323 163.785 339.393 25.666 299.081 -4.544 94.066 331.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3316.700S 2018-04-13T16:37:21.000+02:00 -18.83030 -18.78620 -18.73246 -14.02118 -13.99617 -10.05476 -10.00717 -9.96628 -9.94103 -9.93438 -9.92612 -9.91704 -9.90453 -9.89749 -9.89241 -9.88996 -9.88935 -9.88929 -9.88593 -9.88083 -1.03273 -0.95440 -0.94465 -0.85323 -0.84458 -0.74614 -0.73720 -0.71894 -0.69030 -0.66097 -0.64912 -0.64540 -0.60961 -0.56783 -0.54930 -0.53570 -0.52979 -0.51790 -0.50517 -0.47475 -0.46356 -0.45691 -0.44194 -0.43543 -0.42794 -0.42038 -0.41062 -0.40561 -0.39899 -0.38577 -0.38357 -0.37041 -0.36885 -0.36286 -0.35845 -0.35143 -0.34633 -0.33692 -0.32710 -0.32406 -0.32108 -0.31421 -0.30624 -0.30351 -0.29646 -0.28383 -0.28030 -0.27443 -0.25441 -0.24341 -0.21718 -0.20585 -0.20372 -0.14924 -0.06945 -0.02433 -0.01956 -0.00312 0.02425 0.06941 0.07443 0.08189 0.09159 0.10118 0.10243 0.11058 0.11558 0.11929 0.12501 0.12673 0.12856 0.13106 0.14363 0.14927 0.15406 0.15524 0.15647 0.16066 0.16934 0.17109 0.17768 0.18225 0.18871 0.19296 0.19797 0.20261 0.20782 0.20925 0.22436 0.22954 0.23278 0.23883 0.24067 0.24606 0.25238 0.26083 0.26529 0.27510 0.28046 0.28647 0.29026 0.29648 0.30093 0.30830 0.31073 0.31800 0.32873 0.34175 0.35083 0.35461 0.35704 0.36403 0.36821 0.37926 0.38340 0.38618 0.38774 0.40215 0.40718 0.40888 0.41501 0.42480 0.42746 0.43303 0.45136 0.46095 0.46288 0.47333 0.47858 0.48415 0.49293 0.49653 0.50208 0.51328 0.52534 0.53574 0.54229 0.56428 0.60360 0.61355 0.62045 0.63196 0.64022 0.64387 0.65524 0.67060 0.68196 0.70836 0.71433 0.72708 0.73794 0.75052 0.78804 0.79580 0.79751 0.81178 0.82062 0.83857 0.84870 0.86423 0.88591 0.90689 0.91734 0.92783 0.93379 0.94113 0.94539 0.97301 0.97806 1.00483 1.01171 1.02233 1.02866 1.03460 1.05566 1.06059 1.08158 1.09035 1.10115 1.11059 1.13204 1.15868 1.16088 1.17718 1.19280 1.20166 1.22512 1.24097 1.24778 1.27930 1.31170 1.35197 1.38208 1.46068 1.48760 1.49798 1.56688 1.61354 1.67656 1.73546 22.33453 22.35328 22.45881 22.48736 22.52970 22.56235 22.59649 22.60404 22.62046 22.63636 22.66148 22.68489 22.69577 22.73603 22.80573 31.50447 31.54419 41.47491 41.50940 41.57734 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 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.286097 -0.251727 -0.277829 -0.413710 -0.384477 -0.128317 -0.432977 -0.476075 0.253051 -0.053555 0.228029 -0.425734 -0.720995 -0.385669 -0.278711 -0.207759 0.213015 -0.609385 0.287621 -0.503734 0.246407 0.210049 0.196949 0.281276 0.195346 0.263439 0.278254 0.224178 0.221012 0.207751 0.232800 0.346439 0.223247 0.217865 0.216280 0.277294 0.283463 0.240879 0.246038 0.246067 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 O O O N N C C C C C C C C C C C C C C C -0.286097 -0.251727 -0.277829 -0.135456 -0.038038 0.118090 -0.025978 0.000548 0.253051 0.209884 0.228029 -0.201556 -0.059432 -0.162422 -0.060846 0.008521 0.213015 -0.048628 0.287621 0.229250 0.00000 -1.32410461e+00 2.38993885e-01 5.18670870e-01 2.26737218e+02 1.15683675e+01 1.60787182e+02 -4.13159371e+00 2.33226867e+01 1.63785362e+02 -3.7880 -2.6237 -0.0007 -0.0006 -0.0005 8.1686 13.7069 27.3431 34.3266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1427 27.2888 34.2746 39.2890 69.3650 77.6476 83.2085 86.9234 104.5793 139.4894 175.1958 180.9182 204.1287 210.7795 222.4458 249.7029 263.7319 316.8237 349.7593 364.4971 398.1201 411.6039 419.2489 433.4399 463.0845 477.2432 516.6081 534.5327 555.7031 604.6256 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