Gaussian 09 GINC-KIMIK2035 CBGUSER 000260019 EM64L-G09RevD.01 20-Feb-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 330.1876999999998 0 1 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,22,23,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s20;s4s22;s21s23;s5s6s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6711.inp" -scrdir="/scratch/" chk=000260019.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 000260019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 16 16 17 17 18 18 20 20 21 21 22 22 23 24 14 15 19 23 41 25 42 25 12 15 16 14 17 35 15 19 36 11 12 26 27 13 28 29 30 31 14 32 33 18 34 20 21 19 37 22 38 24 39 23 25 24 40 1.2164 1.2152 1.2101 1.3623 0.9942 1.3911 0.9934 1.2064 1.4922 1.4388 1.3992 1.4089 1.4347 1.0214 1.4087 1.4477 1.031 1.5313 1.5358 1.1104 1.1072 1.5342 1.112 1.1097 1.12 1.1118 1.5186 1.1086 1.1116 1.3554 1.0985 1.4012 1.4162 1.4553 1.0909 1.4062 1.0957 1.3854 1.1002 1.4096 1.4723 1.4111 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 23 25 12 12 15 14 14 17 15 15 19 11 11 11 12 12 26 10 10 10 13 13 28 7 7 7 10 10 30 11 11 11 14 14 32 1 1 8 2 2 7 7 7 18 8 8 20 16 16 19 3 3 9 17 17 22 17 17 24 20 20 23 4 4 22 21 21 23 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 42 15 16 16 17 35 35 19 36 36 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 8 13 13 7 9 9 18 34 34 20 21 21 19 37 37 9 18 18 22 38 38 24 39 39 23 25 25 22 24 24 23 40 40 6 22 22 112.3708 111.6966 117.9078 120.4426 121.5068 125.732 119.1909 115.0771 125.0604 116.8455 118.0941 110.4116 110.2896 110.3026 109.4568 110.5622 105.7172 111.3098 110.6925 110.5127 109.3745 109.4557 105.3164 110.9234 108.1609 109.1534 110.1404 111.4303 106.8953 110.0933 109.7552 110.2632 112.0026 108.7018 105.941 122.2644 123.9997 113.7268 121.2678 123.1646 115.5656 121.3019 116.4114 122.2842 117.6567 122.301 120.0423 122.4554 122.1103 115.4338 116.9171 128.9917 114.091 120.7016 121.2099 118.0885 119.9139 120.0346 120.0515 118.4158 120.4366 121.1475 116.8245 122.0335 121.142 119.7844 120.0727 120.1429 118.1607 110.3564 131.4829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 42 42 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 35 35 14 14 35 35 19 19 36 36 15 15 36 36 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 32 32 33 33 7 7 34 34 8 8 21 21 8 8 20 20 16 16 37 37 17 17 38 38 17 17 39 39 20 20 25 25 20 20 23 23 4 4 22 22 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 25 25 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 24 24 24 24 22 24 6 22 10 30 31 10 30 31 2 9 2 9 18 34 18 34 1 13 1 13 20 21 20 21 2 7 2 7 3 18 3 18 13 28 29 13 28 29 13 28 29 7 30 31 7 30 31 7 30 31 14 32 33 14 32 33 14 32 33 1 8 1 8 1 8 19 37 19 37 22 38 22 38 24 39 24 39 3 9 3 9 23 25 23 25 23 40 23 40 4 24 4 24 5 6 5 6 21 40 21 40 179.9142 -0.099 -0.0763 179.9372 -92.4373 28.4513 144.4095 83.2842 -155.8272 -39.8689 -3.2645 177.2343 -178.938 1.5608 -177.1783 3.3875 -1.6132 178.9526 0.1793 -178.7613 -179.7645 1.2949 178.3707 -1.681 -1.6835 178.2649 179.6649 -0.8445 -0.4243 179.0664 -179.7152 0.1356 0.375 -179.7742 -176.324 61.8067 -54.4758 -55.2261 -177.0954 66.622 61.1792 -60.69 -176.9726 -176.3511 63.9367 -54.52 62.0568 -57.6554 -176.1121 -54.0066 -173.7188 67.8245 -170.9851 65.2865 -51.0512 -48.3541 -172.0825 71.5797 66.5553 -57.1731 -173.5109 20.5529 -160.5276 142.9647 -38.1158 -100.3223 78.5972 0.8322 -178.9147 -179.7672 0.4859 179.9601 -0.0306 0.0106 -179.9801 -179.9716 0.0573 -0.0244 -179.9956 179.7349 -0.0939 -0.5024 179.6688 0.0041 -179.9903 179.9951 0.0007 0.0232 -179.9963 179.9944 -0.0252 179.9816 -0.0053 -0.024 179.9891 -0.0873 179.9286 179.9185 -0.0657 -179.9947 0.0248 -0.0085 -179.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 88147 LenC2= 11775 LenP2D= 36749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.56D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00206 0.00304 0.00315 0.00353 0.01064 0.01131 0.01215 0.01257 0.01291 0.01379 0.01400 0.01420 0.01580 0.01712 0.01757 0.01809 0.01948 0.01955 0.01989 0.02013 0.02040 0.02070 0.02092 0.02102 0.02153 0.02188 0.02302 0.03283 0.03577 0.03661 0.04016 0.04215 0.04528 0.04813 0.04825 0.05252 0.05425 0.06020 0.08081 0.08242 0.09094 0.09412 0.11977 0.12102 0.12750 0.12850 0.14997 0.15859 0.15994 0.16001 0.16002 0.16012 0.16027 0.16121 0.16177 0.21638 0.21841 0.21995 0.22064 0.22259 0.22349 0.22962 0.23162 0.23682 0.23871 0.24268 0.24625 0.24648 0.24812 0.24966 0.25008 0.25012 0.25342 0.26030 0.28716 0.28933 0.29534 0.30626 0.31410 0.31716 0.32369 0.32412 0.32523 0.32533 0.32641 0.32775 0.32902 0.33267 0.33442 0.33854 0.34172 0.34712 0.34993 0.35489 0.36153 0.36319 0.38538 0.38768 0.40489 0.41493 0.42358 0.42623 0.42817 0.43846 0.44120 0.44592 0.44883 0.45795 0.47429 0.48541 0.48922 0.49824 0.51760 0.52678 0.54332 0.82338 0.97244 0.99180 1.01433 RFO step: Lambda=-8.87733799D-09. 1 2 0.00077532 0.00000030 0.00000018 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 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 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 2.39751 2.38439 2.38730 2.63477 1.87325 2.68411 1.87890 2.36333 2.80774 2.68505 2.63037 2.63375 2.69530 1.93269 2.64909 2.70896 1.93756 2.91649 2.91813 2.09129 2.09561 2.92053 2.09070 2.09384 2.08516 2.08925 2.90079 2.09332 2.09663 2.59653 2.06731 2.66679 2.68767 2.76281 2.05986 2.68098 2.06864 2.65364 2.06221 2.69939 2.80725 2.67957 2.07462 1.92632 1.87760 2.04846 2.11548 2.11818 2.24435 2.02717 2.01163 2.23867 2.01473 2.02975 1.94238 1.92386 1.91424 1.89511 1.91380 1.87306 1.95745 1.93184 1.91674 1.88462 1.90799 1.86246 1.96598 1.87323 1.88370 1.91232 1.93308 1.89321 1.95031 1.92665 1.90109 1.94618 1.87195 1.86426 2.15697 2.12723 1.99882 2.14078 2.15270 1.98971 2.14885 2.01006 2.12426 2.05489 2.14885 2.07945 2.09887 2.12111 2.06319 2.09786 2.21346 1.97186 2.13009 2.10760 2.04550 2.08276 2.08433 2.11610 2.06661 2.08578 2.13080 2.08223 2.11870 2.08226 2.12521 2.07633 2.08164 2.10029 1.94036 2.24254 3.14060 -0.00093 -0.00055 3.14114 -1.49821 0.60810 2.64545 1.59441 -2.58246 -0.54511 -0.02677 3.11640 -3.11932 0.02385 -3.10913 0.03959 -0.01846 3.13025 0.02586 -3.09638 -3.12552 0.03543 3.12344 -0.01917 -0.00844 3.13213 3.12441 -0.01877 -0.00867 3.13134 -3.13437 0.00633 -0.00135 3.13934 -3.10674 1.07045 -0.98151 -1.00298 -3.10897 1.12225 1.05564 -1.05035 -3.10232 -3.12861 1.07081 -1.01706 1.03398 -1.04979 -3.13766 -1.00755 -3.09131 1.10400 -2.96829 1.13839 -0.90328 -0.83520 -3.01171 1.22981 1.18466 -0.99184 -3.03351 0.70767 -2.45291 2.87325 -0.28734 -1.37465 1.74795 0.00451 -3.13229 3.13853 0.00173 3.14099 -0.00081 0.00037 -3.14143 -3.14126 0.00002 -0.00070 3.14058 -3.14084 0.00172 -0.00389 3.13868 0.00008 -3.14143 -3.14130 0.00037 0.00059 -3.14141 -3.14069 0.00050 3.14145 -0.00021 -0.00022 3.14130 -0.00221 3.13949 3.13947 -0.00202 3.14139 0.00021 -0.00013 -3.14132 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00025 0.00030 -0.00033 -0.00042 -0.00022 -0.00031 -0.00032 -0.00041 0.00027 0.00019 0.00009 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00046 -0.00047 0.00054 -0.00039 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00007 0.00010 0.00005 0.00008 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00007 -0.00009 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00008 0.00005 0.00001 0.00003 0.00003 0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00002 0.00003 0.00006 0.00005 0.00004 0.00000 -0.00097 -0.00103 -0.00101 -0.00107 -0.00113 -0.00111 -0.00011 -0.00010 -0.00001 0.00000 0.00009 0.00028 -0.00001 0.00018 0.00000 0.00014 0.00000 0.00014 0.00003 -0.00001 0.00003 -0.00001 -0.00026 -0.00027 -0.00010 -0.00011 -0.00040 0.00049 -0.00056 0.00033 0.00003 0.00005 0.00005 0.00006 0.00008 0.00008 0.00001 0.00003 0.00003 0.00012 0.00023 0.00017 0.00008 0.00020 0.00014 0.00010 0.00022 0.00016 0.00026 0.00022 0.00024 0.00023 0.00019 0.00022 0.00022 0.00019 0.00021 -0.00008 -0.00022 -0.00003 -0.00016 -0.00008 -0.00022 0.00026 0.00020 0.00006 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00003 0.00005 -0.00001 0.00001 0.00050 -0.00046 0.00056 -0.00039 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00013 0.00008 0.00010 0.00005 0.00001 0.00000 0.00000 0.00000 2.39753 2.38438 2.38732 2.63477 1.87326 2.68410 1.87890 2.36333 2.80773 2.68506 2.63037 2.63371 2.69531 1.93270 2.64908 2.70895 1.93756 2.91647 2.91814 2.09130 2.09562 2.92051 2.09071 2.09384 2.08515 2.08925 2.90076 2.09332 2.09664 2.59654 2.06731 2.66677 2.68768 2.76277 2.05985 2.68099 2.06864 2.65362 2.06221 2.69938 2.80720 2.67956 2.07461 1.92632 1.87758 2.04853 2.11539 2.11819 2.24434 2.02720 2.01161 2.23866 2.01477 2.02973 1.94237 1.92388 1.91421 1.89513 1.91383 1.87302 1.95746 1.93182 1.91676 1.88460 1.90799 1.86246 1.96594 1.87315 1.88375 1.91233 1.93311 1.89324 1.95033 1.92668 1.90109 1.94618 1.87193 1.86423 2.15697 2.12721 1.99884 2.14078 2.15269 1.98971 2.14883 2.01008 2.12425 2.05489 2.14885 2.07945 2.09887 2.12106 2.06325 2.09783 2.21346 1.97189 2.13008 2.10760 2.04550 2.08277 2.08430 2.11611 2.06659 2.08575 2.13084 2.08221 2.11869 2.08228 2.12519 2.07633 2.08167 2.10027 1.94034 2.24257 3.14065 -0.00088 -0.00051 3.14114 -1.49918 0.60707 2.64444 1.59335 -2.58358 -0.54622 -0.02688 3.11629 -3.11933 0.02385 -3.10904 0.03987 -0.01847 3.13043 0.02586 -3.09624 -3.12552 0.03557 3.12347 -0.01918 -0.00842 3.13212 3.12414 -0.01904 -0.00877 3.13123 -3.13476 0.00682 -0.00192 3.13967 -3.10672 1.07051 -0.98146 -1.00293 -3.10889 1.12233 1.05565 -1.05031 -3.10228 -3.12849 1.07104 -1.01689 1.03406 -1.04959 -3.13753 -1.00745 -3.09110 1.10415 -2.96804 1.13861 -0.90304 -0.83497 -3.01151 1.23003 1.18489 -0.99165 -3.03330 0.70759 -2.45313 2.87322 -0.28750 -1.37473 1.74774 0.00478 -3.13209 3.13859 0.00172 3.14095 -0.00082 0.00037 -3.14140 -3.14123 0.00007 -0.00071 3.14059 -3.14034 0.00126 -0.00332 3.13828 0.00010 -3.14144 -3.14132 0.00032 0.00060 -3.14139 -3.14070 0.00049 3.14143 -0.00022 -0.00021 3.14132 -0.00208 3.13957 3.13956 -0.00197 3.14140 0.00021 -0.00013 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.003055 0.000775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.190800e-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 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 16 16 17 17 18 18 20 20 21 21 22 22 23 24 14 15 19 23 41 25 42 25 12 15 16 14 17 35 15 19 36 11 12 26 27 13 28 29 30 31 14 32 33 18 34 20 21 19 37 22 38 24 39 23 25 24 40 1.2687 1.2618 1.2633 1.3943 0.9913 1.4204 0.9943 1.2506 1.4858 1.4209 1.3919 1.3937 1.4263 1.0227 1.4018 1.4335 1.0253 1.5433 1.5442 1.1067 1.1089 1.5455 1.1064 1.108 1.1034 1.1056 1.535 1.1077 1.1095 1.374 1.094 1.4112 1.4223 1.462 1.09 1.4187 1.0947 1.4042 1.0913 1.4285 1.4855 1.418 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 25 12 12 15 14 14 17 15 15 19 11 11 11 12 12 26 10 10 10 13 13 28 7 7 7 10 10 30 11 11 11 14 14 32 1 1 8 2 2 7 7 7 18 8 8 20 16 16 19 3 3 9 17 17 22 17 17 24 20 20 23 4 4 22 21 21 23 5 5 6 4 5 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 41 42 15 16 16 17 35 35 19 36 36 12 26 27 26 27 27 13 28 29 28 29 29 10 30 31 30 31 31 14 32 33 32 33 33 8 13 13 7 9 9 18 34 34 20 21 21 19 37 37 9 18 18 22 38 38 24 39 39 23 25 25 22 24 24 23 40 40 6 22 22 110.37 107.5784 117.3681 121.2081 121.3627 128.5915 116.1485 115.2579 128.2665 115.4355 116.2964 111.2902 110.229 109.6779 108.582 109.6525 107.3183 112.1536 110.6862 109.8214 107.9807 109.3198 106.711 112.6423 107.3284 107.9282 109.5676 110.7572 108.4731 111.7448 110.3889 108.9243 111.5079 107.2549 106.8142 123.5855 121.8813 114.5237 122.6575 123.3404 114.002 123.12 115.1677 121.7111 117.7364 123.1201 119.1434 120.2564 121.5307 118.2123 120.1988 126.8219 112.9793 122.0449 120.7564 117.1987 119.3335 119.4231 121.2434 118.4078 119.5066 122.0857 119.3027 121.3926 119.3046 121.7657 118.965 119.2692 120.3376 111.1745 128.4879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 41 42 42 15 15 15 16 16 16 12 12 16 16 12 12 15 15 17 17 35 35 14 14 35 35 19 19 36 36 15 15 36 36 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 11 11 32 32 33 33 7 7 34 34 8 8 21 21 8 8 20 20 16 16 37 37 17 17 38 38 17 17 39 39 20 20 25 25 20 20 23 23 4 4 22 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 25 25 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 19 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 24 24 24 22 24 6 22 10 30 31 10 30 31 2 9 2 9 18 34 18 34 1 13 1 13 20 21 20 21 2 7 2 7 3 18 3 18 13 28 29 13 28 29 13 28 29 7 30 31 7 30 31 7 30 31 14 32 33 14 32 33 14 32 33 1 8 1 8 1 8 19 37 19 37 22 38 22 38 24 39 24 39 3 9 3 9 23 25 23 25 23 40 23 40 4 24 4 24 5 6 5 6 21 40 21 179.9429 -0.0532 -0.0314 179.9741 -85.8413 34.8417 151.5732 91.3532 -147.9638 -31.2323 -1.5339 178.5563 -178.7238 1.3664 -178.1398 2.2682 -1.0577 179.3503 1.4816 -177.4093 -179.0791 2.03 178.9597 -1.0986 -0.4838 179.4579 179.0153 -1.0756 -0.4967 179.4124 -179.586 0.3626 -0.0776 179.871 -178.0032 61.3325 -56.2365 -57.4668 -178.1311 64.2999 60.4837 -60.1806 -177.7496 -179.2561 61.3529 -58.2734 59.2426 -60.1485 -179.7748 -57.7283 -177.1193 63.2544 -170.0707 65.2249 -51.7542 -47.8536 -172.558 70.4629 67.8762 -56.8282 -173.8073 40.5465 -140.5417 164.625 -16.4632 -78.7615 100.1503 0.2586 -179.4668 179.8245 0.0991 179.9655 -0.0466 0.0214 -179.9907 -179.9812 0.0011 -0.0403 179.9421 -179.957 0.0986 -0.2226 179.8329 0.0048 -179.9907 -179.9835 0.021 0.0338 -179.9893 -179.9481 0.0288 179.9919 -0.0119 -0.0127 179.9834 -0.1264 179.8796 179.8782 -0.1157 179.9886 0.0118 -0.0074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.1876999999998 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,22,23,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s20;s4s22;s21s23;s5s6s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.331600 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6.262560 2.527612 2.060291 7.787971 8.276071 2.079698 9.416347 9.826306 2.540240 3.383266 3.957679 4.768979 4.519243 4.899425 4.811395 5.248545 4.425541 3.948389 6.303951 6.659792 2.172051 3.069423 8.157221 0.000000 9.550535 2.538940 2.529094 15.375181 13.496482 15.405863 3.286789 9.803695 1.025315 5.221117 6.626038 4.536238 7.559040 8.996764 2.061813 3.742530 11.196739 3.342975 2.099653 11.935913 11.990199 13.330207 13.997696 13.359719 14.170131 4.770472 5.487439 7.230291 6.685497 4.569529 5.330326 7.336282 7.656644 4.834007 9.450569 0.000000 9.191086 5.234665 2.734929 15.701543 14.651078 16.286171 3.421014 10.214113 3.411149 5.393010 6.769240 4.662075 7.755412 9.052732 3.972962 2.154670 11.562002 1.090030 2.198277 12.605275 12.018413 13.961031 14.333300 13.411035 15.057767 5.692216 4.957719 6.802418 7.331843 5.439775 4.675685 8.074629 7.418353 2.519095 10.174370 4.260450 0.000000 4.902502 9.381757 13.150535 4.583969 2.252991 3.919916 9.675388 2.654376 11.170155 7.236194 6.133774 8.532070 4.834082 4.045885 9.971563 10.586573 2.183988 11.710439 12.060313 1.094675 3.443849 2.151921 3.424353 3.891875 2.669876 7.043981 7.556886 6.613378 6.070329 8.476740 8.923208 4.435305 5.285759 10.473756 2.318074 11.542125 12.475319 0.000000 2.185942 9.381141 12.801566 4.629781 6.063387 6.308034 8.822628 2.748525 10.944999 6.492557 5.008105 7.422424 4.307367 2.783696 9.644587 9.461853 2.176836 10.783332 11.571157 3.430012 1.091274 3.948100 3.457485 2.180007 5.433049 6.976933 6.709754 4.691125 5.082982 7.506780 7.250581 4.911708 4.720780 8.958006 3.752214 11.614470 11.370513 4.345997 0.000000 4.687942 11.730133 15.290095 2.691048 5.844462 5.139104 11.300615 4.659936 13.395671 8.962437 7.466865 9.884142 6.685007 5.153006 12.076892 11.961013 3.431138 13.285107 14.060561 3.895287 2.161091 3.449314 2.176712 1.097842 4.722051 9.377933 9.192171 7.176988 7.432274 9.891132 9.706037 7.126360 7.077389 11.444817 5.492296 14.028966 13.865985 4.989712 2.502070 0.000000 6.741914 13.431253 17.169242 0.991282 5.274380 3.726623 13.238019 6.098325 15.211712 10.830471 9.361713 11.841373 8.419104 6.943413 13.891805 13.977601 4.683301 15.278688 15.960338 4.417102 3.892976 3.267480 1.971998 2.493821 3.884177 11.095064 11.091076 9.226888 9.257879 11.783929 11.775791 8.644031 8.820745 13.532349 6.690721 15.766774 15.903083 5.370619 4.608398 2.301457 0.000000 8.028403 12.125432 15.961371 4.812687 0.994270 2.356007 12.696343 5.858658 13.976403 10.325877 9.298328 11.616913 8.005785 7.252242 12.833716 13.656585 5.099586 14.717064 14.939453 3.689749 5.963383 3.246290 4.491402 5.697757 1.964446 9.997670 10.654443 9.817794 9.151340 11.482709 12.077321 7.480882 8.401669 13.612074 5.479908 14.222590 15.506347 3.213730 7.028651 6.645452 5.803789 0.000000 0.7099074 0.0466880 0.0447263 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= 259 260 260 261 261 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 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= 17020 NPrTT= 88147 LenC2= 11740 LenP2D= 36542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.78D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1233.42201979503 -1232.99392157151 0.428098223517 -1233.82720357688 -0.833282005368 -1233.93884036932 -0.111636792438 -1234.00936188528 -0.070521515960 -1234.02731871747 -0.017956832197 -1234.02948666741 -0.002167949937 -1234.02961187683 -0.000125209417 -1234.02964209127 -0.000030214447 -1234.02959263499 0.000049456284 -1234.02958977651 0.000002858478 -1234.02959338227 -0.000003605754 -1234.02959336039 0.000000021880 -1234.02959341077 -0.000000050384 -1234.02959341392 -0.000000003151 -1234.02959341420 -0.000000000276 -1234.02959341429 -0.000000000089 -1234.02959341431 -0.000000000021 -1234.02959341 18 1.229394731277e+03 -6.761394746058e+03 2.360026321747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.29139693e-01 4.21861338e-01 8.08947612e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 7 7 7 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 -0.001003038 0.068344249 0.018909432 0.027528457 0.003508168 -0.061348269 -0.070445697 -0.036562991 0.014616726 0.027018856 0.013950838 0.002494458 -0.023026666 -0.023556962 -0.004978438 0.071706396 0.015470119 0.001177372 -0.003785038 0.002215701 0.005460058 0.004431258 0.007362352 0.000952235 0.014848715 0.010422742 0.012301437 0.000057026 -0.001307689 -0.003765314 -0.000196852 0.003160623 0.002282369 -0.006328355 0.001736754 -0.007585666 -0.005828477 -0.002853509 -0.000160973 0.010200206 -0.071260206 -0.019248915 -0.022529733 -0.001868446 0.049298164 0.014033396 0.006513818 -0.011684211 -0.015284641 -0.003990107 0.000124559 -0.016942953 -0.007201168 0.013398622 0.055928453 0.026585209 -0.025819191 -0.003591760 -0.005449748 -0.001310044 -0.015644760 0.010839099 0.003168238 -0.002124153 -0.001378768 -0.000360768 -0.004916126 0.004421288 0.001301388 0.007875774 -0.004786060 -0.001512301 -0.046226975 -0.010068567 -0.000775375 -0.000994535 0.002515287 -0.000304687 -0.000336390 0.001744367 0.002137238 0.000234052 -0.003546758 -0.001626007 -0.000467200 -0.001698079 0.000491589 -0.001975414 -0.005422233 0.008850936 -0.001519953 -0.004247386 0.000069128 0.002123842 0.000716416 0.000203417 -0.000295198 0.001666198 -0.000072776 -0.000865905 -0.000697974 -0.003391862 -0.003380049 0.000051494 0.000026314 0.002487869 0.002109372 0.005213525 0.001669683 0.000857483 0.001235969 0.000500786 0.001182032 0.000295124 0.004407338 -0.006315818 -0.001655244 0.001897515 0.005232668 0.001214730 -0.001452021 -0.003518891 -0.000803590 0.002212267 0.005125085 0.001180603 0.071706396 0.018169480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1234.05228958610 -1234.05231285219 -0.000023266093 -1234.05231237768 0.000000474511 -1234.05231296301 -0.000000585332 -1234.05231299232 -0.000000029315 -1234.05231299993 -0.000000007602 -1234.05231300027 -0.000000000341 -1234.05231300037 -0.000000000101 -1234.05231300026 0.000000000105 -1234.05231300 9 1.228420802077e+03 -6.727212679851e+03 2.343326331939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809868 -18.806997 -18.763569 -18.761304 -18.753020 -18.750399 -14.083630 -14.061272 -14.060312 -10.057621 -10.039250 -10.024438 -10.022270 -9.994406 -9.986813 -9.971422 -9.962720 -9.944217 -9.932196 -9.930838 -9.930369 -9.929428 -9.927488 -9.920121 -9.916801 -1.012436 -0.997861 -0.992061 -0.966801 -0.960386 -0.931593 -0.912599 -0.880709 -0.861518 -0.798315 -0.758552 -0.739014 -0.720543 -0.709317 -0.688098 -0.644433 -0.635091 -0.619492 -0.598759 -0.590672 -0.575787 -0.549409 -0.531884 -0.530031 -0.515842 -0.507130 -0.499568 -0.470627 -0.466412 -0.451324 -0.445191 -0.432695 -0.430444 -0.422530 -0.415954 -0.412005 -0.406254 -0.404846 -0.402139 -0.395003 -0.387616 -0.382996 -0.373546 -0.366403 -0.364331 -0.362298 -0.357396 -0.346974 -0.344979 -0.340481 -0.337164 -0.326324 -0.319980 -0.319152 -0.310533 -0.305616 -0.273458 -0.266560 -0.252190 -0.252070 -0.249979 -0.228422 -0.223633 -0.219936 -0.219371 -0.202051 -0.094809 -0.087110 -0.063860 -0.046676 -0.029303 0.007693 0.016507 0.033421 0.039350 0.046976 0.049530 0.064794 0.069710 0.072894 0.080686 0.089344 0.101292 0.103560 0.108852 0.114611 0.117418 0.123152 0.132157 0.136438 0.142674 0.143859 0.148146 0.152659 0.159905 0.167015 0.170096 0.174543 0.178964 0.182222 0.193217 0.200759 0.206866 0.214447 0.216766 0.230274 0.232295 0.241282 0.243378 0.246264 0.253132 0.258979 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167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13251 0.85920 0.97200 0.86178 1.31579 1.03121 1.03431 0.44983 0.23512 0.36833 1.13252 0.85919 0.97296 0.85840 1.17714 1.14313 1.06082 0.37173 0.40399 0.27963 1.13254 0.85916 0.97622 0.85591 1.03539 1.07594 1.25953 0.25366 0.35589 0.43970 1.13233 0.85937 0.95426 0.89829 1.06217 1.10812 1.27786 0.30813 0.29177 0.48428 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O N N N 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 -0.260078 -0.259492 -0.243948 -0.376576 -0.464646 -0.212923 -0.146327 -0.465206 -0.399927 -0.355195 -0.355951 -0.393115 -0.571273 0.208704 0.211435 -0.080936 0.544374 -0.295264 0.147598 -0.563488 -0.327136 0.198764 0.144408 -0.376891 0.104870 0.236630 0.202159 0.242573 0.214095 0.260649 0.222183 0.222826 0.241240 0.251528 0.312676 0.360317 0.257502 0.280336 0.314926 0.224001 0.359694 0.384882 0.00000 6.16241162e-01 6.84631520e-01 8.33335420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5663 1.7402 2.1181 3.1572 -220.4541 -133.8797 -148.3291 -8.5664 -2.4114 5.3767 -52.8998 33.6746 19.2252 -8.5664 -2.4114 5.3767 335.7562 -14.0306 18.9427 113.0927 274.5149 77.3293 -0.6826 -2.8854 -14.5722 10.2871 -35605.7586 -1100.1680 -779.7513 -452.0845 1033.9727 -202.6945 -165.1288 80.7267 -243.6895 -3956.3997 -4344.4971 -306.1212 393.6721 54.6944 -107.3891 0 -1234.052313 5.441E-9 8.514E-6 -39.3296825,25.0362067,14.2934758,-6.3689384,-1.7927812,3.9974223 C01 [X(C16H17N3O6)] 0.6162412 0.6846315 0.8333354 @ -0.000000284 0.000002100 0.000000328 -0.000009681 -0.000004102 0.000013051 -0.000014240 0.000005240 -0.000003011 -0.000006363 0.000004826 0.000001379 0.000008738 0.000006598 -0.000001483 -0.000003484 0.000002570 -0.000001230 -0.000003721 -0.000006303 -0.000022060 -0.000022757 0.000005851 0.000005226 -0.000014096 -0.000002145 -0.000010135 -0.000002300 0.000003848 -0.000000634 -0.000004085 -0.000008749 0.000002313 0.000004478 0.000004905 0.000007124 0.000001363 0.000017731 -0.000017195 0.000005076 -0.000007400 -0.000001625 0.000017443 0.000005018 -0.000018212 0.000010653 -0.000001163 0.000024637 0.000014904 -0.000001209 0.000001478 -0.000010460 0.000000421 -0.000019777 0.000032804 -0.000028355 0.000019151 -0.000016984 0.000001810 0.000006258 0.000004485 0.000002431 -0.000002690 0.000022181 0.000002420 -0.000007426 -0.000006520 0.000001471 -0.000000702 -0.000001611 0.000014940 0.000005162 0.000001149 -0.000003662 0.000008839 0.000000900 -0.000004446 0.000001521 0.000002715 -0.000003434 0.000001467 0.000000927 0.000000208 0.000002825 -0.000001193 -0.000001764 -0.000002340 -0.000005988 -0.000006157 0.000001194 -0.000001541 0.000000672 -0.000002646 0.000002374 -0.000002770 0.000005456 -0.000000984 -0.000003989 0.000006280 -0.000001736 -0.000001389 -0.000003863 0.000005733 -0.000000543 -0.000001805 0.000002218 -0.000001449 0.000001892 -0.000001195 -0.000000074 -0.000000858 0.000002143 0.000002822 -0.000000190 -0.000005259 0.000000108 0.000000709 -0.000002598 -0.000000467 -0.000001137 -0.000000892 -0.000000758 -0.000000435 -0.000002312 0.000004340 0.000003166 330.1876999999998 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,22,23,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s20;s4s22;s21s23;s5s6s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000260019 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H17N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.1876999999998 0 1 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,22,23,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s20;s4s22;s21s23;s5s6s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7542.inp" -scrdir="/scratch/" chk=000260019-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 000260019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000105 0.000033 0.094576 0.026434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.275746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1921.4132226635 284 668 284 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.1876999999998 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,22,23,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s20;s4s22;s21s23;s5s6s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.423051 0.000000 10.635951 4.683463 0.000000 6.645014 13.051340 16.844208 0.000000 7.034827 11.362970 15.195451 4.300574 0.000000 7.867539 13.164618 17.055415 2.768379 2.318609 0.000000 6.677022 2.354943 4.133325 12.981045 11.839236 13.471848 0.000000 2.346992 7.615865 11.203835 5.666560 4.880721 6.125213 7.471081 0.000000 8.834333 2.345529 2.339395 14.864284 13.205573 15.043359 2.367369 9.268594 0.000000 4.371451 3.405111 6.346059 10.538236 9.438546 11.018669 2.521648 4.974825 4.490658 0.000000 2.930263 4.523426 7.856632 9.109008 8.367605 9.767016 3.880185 3.700572 5.936997 1.543341 0.000000 5.308342 2.796792 5.618303 11.616247 10.726031 12.235581 1.485792 6.223090 3.729667 1.544206 2.548950 0.000000 2.454208 5.535740 8.789291 8.075609 7.077060 8.548709 5.083959 2.464707 6.936948 2.563061 1.545479 3.931228 0.000000 1.268709 6.852969 10.237159 6.664245 6.273900 7.434088 6.391072 1.393721 8.363782 3.919230 2.550021 5.095201 1.535031 0.000000 7.565010 1.261765 3.665220 13.558038 12.036650 13.806362 1.420865 8.015455 1.401840 3.291553 4.647639 2.483428 5.728300 7.103352 0.000000 7.280440 3.612887 3.648088 13.767796 12.782683 14.372360 1.391934 8.285823 2.717245 3.372986 4.717319 2.507638 5.842214 7.119072 2.452548 0.000000 2.985907 8.955754 12.614964 4.241935 4.107244 4.929377 8.825675 1.426290 10.665410 6.345477 4.989720 7.525419 3.851399 2.540996 9.390570 9.628097 0.000000 8.598038 4.144655 2.438715 15.043102 13.872179 15.547136 2.432168 9.500000 2.414309 4.578539 6.006305 3.787536 7.039172 8.380199 2.882947 1.374026 10.868645 0.000000 9.405185 3.694515 1.263306 15.655311 14.145563 15.947186 2.872884 10.037193 1.433520 5.129917 6.624197 4.358242 7.613955 9.036513 2.551326 2.459643 11.438429 1.462017 0.000000 4.376206 9.709438 13.472150 3.718948 2.698830 3.698257 9.820040 2.428850 11.491822 7.344057 6.089938 8.581823 4.856225 3.766228 10.244847 10.685203 1.411202 11.875374 12.335488 0.000000 2.903603 9.723962 13.296898 3.741433 5.009402 5.229159 9.373036 2.504775 11.384485 6.958350 5.497059 7.996451 4.585991 3.074523 10.082513 10.089859 1.422256 11.386220 12.084363 2.443194 0.000000 5.401437 11.069147 14.877123 2.435972 2.397619 2.466436 11.177984 3.751287 12.886079 8.705542 7.396175 9.902462 6.211122 5.004925 11.622861 12.033941 2.475639 13.245335 13.731482 1.418712 2.856858 0.000000 5.346043 11.693714 15.453061 1.394261 3.745389 3.031474 11.607569 4.272590 13.481033 9.154526 7.739533 10.257134 6.684319 5.287393 12.182315 12.398488 2.847688 13.665585 14.267220 2.445705 2.465567 1.428455 0.000000 4.258105 11.061738 14.698558 2.452396 4.847710 4.441904 10.764361 3.768235 12.770149 8.357964 6.888747 9.375135 5.974583 4.473997 11.458910 11.485168 2.439577 12.786292 13.485486 2.797449 1.404244 2.456398 1.417966 0.000000 6.799654 11.946932 15.807075 2.900250 1.420371 1.250620 12.246278 4.934350 13.803156 9.793420 8.570880 11.029914 7.332115 6.273171 12.574444 13.148893 3.821032 14.312550 14.702315 2.509100 4.341939 1.485533 2.549837 3.834447 0.000000 4.971842 2.904318 6.183686 10.710722 9.164577 10.913076 2.757669 5.076574 4.206526 1.106661 2.188089 2.167581 2.796863 4.266947 3.040505 3.778934 6.486878 4.788107 5.040853 7.312844 7.292361 8.711435 9.320584 8.671646 9.670956 0.000000 4.560311 4.104702 6.206718 10.815681 9.764406 11.332928 2.763636 5.267907 4.675916 1.108950 2.182726 2.183160 2.813218 4.170501 3.707947 3.170218 6.631374 4.300460 5.036433 7.651139 7.209351 9.007975 9.433981 8.611049 10.109131 1.784689 0.000000 2.547741 5.239918 8.222399 9.088310 8.854623 10.047555 4.193966 4.015852 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3.344017 5.291484 8.777636 8.185345 6.606624 8.302311 5.281296 2.551893 6.842633 2.862605 2.192821 4.265718 1.107739 2.197783 5.659722 6.177793 3.966961 7.279805 7.654492 4.695983 4.971339 6.106004 6.796030 6.296000 7.058415 2.649046 3.244053 3.085232 2.502814 4.415143 4.816920 0.000000 2.874121 5.911082 8.614136 8.489838 7.488028 8.964015 5.157900 3.028268 6.979004 2.733852 2.175243 4.193121 1.109488 2.144211 5.903867 5.689114 4.343199 6.811645 7.481461 5.321845 5.030642 6.653521 7.114103 6.396175 7.756666 3.027835 2.525451 2.553124 3.088402 4.728678 4.446504 1.780192 0.000000 6.791717 4.457024 4.582086 13.385802 12.705106 14.170538 2.104615 8.046419 3.809063 3.394746 4.527124 2.642351 5.646993 6.791521 3.405493 1.093972 9.331128 2.159847 3.467651 10.472469 9.664696 11.780200 12.037459 11.043691 12.967495 4.070194 3.018024 4.379739 5.131465 3.600119 2.339308 6.166161 5.413934 0.000000 3.222382 7.315035 10.946640 6.136708 4.552014 6.140458 7.398940 1.022737 8.995853 4.931971 3.867873 6.262560 2.527612 2.060291 7.787971 8.276071 2.079698 9.416347 9.826307 2.540240 3.383265 3.957680 4.768979 4.519243 4.899425 4.811395 5.248546 4.425541 3.948389 6.303951 6.659792 2.172052 3.069423 8.157221 0.000000 9.550534 2.538940 2.529095 15.375180 13.496482 15.405862 3.286789 9.803695 1.025315 5.221116 6.626038 4.536237 7.559040 8.996763 2.061813 3.742530 11.196738 3.342975 2.099654 11.935913 11.990198 13.330207 13.997695 13.359719 14.170131 4.770472 5.487439 7.230290 6.685497 4.569528 5.330326 7.336281 7.656644 4.834007 9.450569 0.000000 9.191085 5.234665 2.734930 15.701542 14.651078 16.286170 3.421014 10.214113 3.411149 5.393009 6.769241 4.662075 7.755412 9.052732 3.972962 2.154670 11.562002 1.090030 2.198276 12.605274 12.018412 13.961031 14.333300 13.411035 15.057767 5.692216 4.957718 6.802418 7.331843 5.439775 4.675685 8.074628 7.418353 2.519095 10.174370 4.260450 0.000000 4.902502 9.381756 13.150535 4.583969 2.252991 3.919916 9.675387 2.654375 11.170154 7.236194 6.133773 8.532070 4.834081 4.045885 9.971563 10.586572 2.183987 11.710438 12.060312 1.094676 3.443849 2.151922 3.424353 3.891876 2.669877 7.043980 7.556886 6.613378 6.070328 8.476740 8.923208 4.435305 5.285759 10.473756 2.318073 11.542124 12.475319 0.000000 2.185942 9.381141 12.801566 4.629781 6.063387 6.308034 8.822627 2.748524 10.944999 6.492557 5.008104 7.422424 4.307367 2.783697 9.644587 9.461852 2.176836 10.783332 11.571157 3.430012 1.091274 3.948100 3.457485 2.180007 5.433049 6.976933 6.709754 4.691125 5.082981 7.506780 7.250581 4.911708 4.720780 8.958006 3.752214 11.614469 11.370512 4.345996 0.000000 4.687943 11.730133 15.290095 2.691048 5.844462 5.139104 11.300615 4.659936 13.395671 8.962438 7.466864 9.884142 6.685007 5.153007 12.076892 11.961013 3.431138 13.285107 14.060561 3.895286 2.161091 3.449314 2.176712 1.097842 4.722051 9.377932 9.192171 7.176988 7.432273 9.891132 9.706037 7.126361 7.077390 11.444817 5.492296 14.028966 13.865985 4.989712 2.502070 0.000000 6.741915 13.431253 17.169243 0.991283 5.274380 3.726624 13.238019 6.098325 15.211712 10.830472 9.361713 11.841373 8.419105 6.943414 13.891806 13.977601 4.683302 15.278688 15.960339 4.417102 3.892977 3.267480 1.971999 2.493822 3.884177 11.095065 11.091077 9.226889 9.257879 11.783930 11.775792 8.644032 8.820746 13.532350 6.690721 15.766774 15.903083 5.370620 4.608398 2.301457 0.000000 8.028404 12.125431 15.961371 4.812687 0.994270 2.356007 12.696343 5.858658 13.976403 10.325878 9.298328 11.616913 8.005785 7.252242 12.833716 13.656586 5.099586 14.717064 14.939453 3.689750 5.963383 3.246290 4.491403 5.697758 1.964446 9.997670 10.654443 9.817795 9.151340 11.482710 12.077322 7.480882 8.401670 13.612075 5.479909 14.222590 15.506346 3.213731 7.028651 6.645452 5.803790 0.000000 C16H17N3O6 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 0 330.1876999999998 AuxInfo=1/0/N:11,10,13,21,24,18,12,16,20,17,22,23,14,19,25,15,8,9,7,4,1,3,5,6,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,24.1,25.1/rA:42O1O1O1OOO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s7s10;s11;s1s8s13;s2s7s9;s7;s8;s16;s3s9s18;s17;s17;s20;s4s22;s21s23;s5s6s22;s10;s10;s11;s11;s12;s12;s13;s13;s16;s8;s9;s18;s20;s21;s24;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7099074 0.0466880 0.0447263 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= 17020 NPrTT= 88147 LenC2= 11740 LenP2D= 36542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.78D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1233.43000081934 -1232.78279388033 0.647206939005 -1233.65144064356 -0.868646763223 -1234.02828322561 -0.376842582049 -1234.03959518989 -0.011311964286 -1234.05050253461 -0.010907344715 -1234.05215358596 -0.001651051352 -1234.05233131166 -0.000177725697 -1234.05237000789 -0.000038696231 -1234.05237779366 -0.000007785777 -1234.05230908898 0.000068704682 -1234.05230693287 0.000002156108 -1234.05230972276 -0.000002789888 -1234.05230968769 0.000000035072 -1234.05230976280 -0.000000075108 -1234.05230977030 -0.000000007498 -1234.05230977074 -0.000000000447 -1234.05230977075 -0.000000000011 -1234.05230977076 -0.000000000010 -1234.05230977 19 1.228420746586e+03 -6.727212422992e+03 2.343326143972e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517764. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 7.39D+02 1.50D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 4.25D+02 3.20D+00. 126 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.32D+00 1.02D-01. 126 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.13D-03 2.66D-03. 103 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.00D-07 3.34D-05. 17 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.98D-11 5.12D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 4.04D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 627 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.895 3.236 211.677 31.992 -0.946 123.525 611.339 1.532 440.420 91.872 -4.449 219.192 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3671.100S 2018-02-20T13:18:08.000+01:00 -18.80987 -18.80700 -18.76358 -18.76130 -18.75302 -18.75040 -14.08363 -14.06128 -14.06032 -10.05762 -10.03925 -10.02444 -10.02227 -9.99441 -9.98682 -9.97143 -9.96272 -9.94422 -9.93220 -9.93084 -9.93037 -9.92943 -9.92749 -9.92012 -9.91680 -1.01244 -0.99786 -0.99206 -0.96680 -0.96039 -0.93160 -0.91260 -0.88071 -0.86152 -0.79832 -0.75855 -0.73902 -0.72054 -0.70932 -0.68810 -0.64443 -0.63509 -0.61949 -0.59876 -0.59067 -0.57579 -0.54941 -0.53188 -0.53003 -0.51584 -0.50713 -0.49957 -0.47063 -0.46641 -0.45132 -0.44519 -0.43270 -0.43044 -0.42253 -0.41596 -0.41201 -0.40625 -0.40485 -0.40214 -0.39500 -0.38762 -0.38300 -0.37355 -0.36640 -0.36433 -0.36230 -0.35740 -0.34698 -0.34498 -0.34048 -0.33717 -0.32632 -0.31998 -0.31916 -0.31054 -0.30562 -0.27346 -0.26656 -0.25219 -0.25207 -0.24997 -0.22843 -0.22363 -0.21994 -0.21937 -0.20205 -0.09481 -0.08711 -0.06387 -0.04668 -0.02930 0.00769 0.01650 0.03342 0.03935 0.04697 0.04952 0.06479 0.06970 0.07289 0.08068 0.08934 0.10129 0.10356 0.10885 0.11461 0.11741 0.12315 0.13216 0.13644 0.14267 0.14385 0.14815 0.15266 0.15990 0.16702 0.17009 0.17455 0.17896 0.18222 0.19320 0.20076 0.20683 0.21444 0.21676 0.23026 0.23228 0.24128 0.24337 0.24626 0.25312 0.25898 0.26565 0.26869 0.27319 0.27743 0.28764 0.28994 0.29390 0.29584 0.30435 0.30752 0.31714 0.32154 0.32490 0.32975 0.33334 0.33663 0.34146 0.34312 0.35063 0.35359 0.37063 0.37082 0.38103 0.38331 0.38757 0.39371 0.40163 0.40631 0.41211 0.41906 0.42037 0.42772 0.43305 0.43896 0.44252 0.45365 0.45909 0.46744 0.47216 0.48068 0.48667 0.49234 0.50330 0.51471 0.52211 0.53028 0.55197 0.55737 0.56721 0.58906 0.59284 0.59990 0.61296 0.61793 0.63265 0.63822 0.64989 0.65420 0.65692 0.67950 0.70232 0.70876 0.72024 0.72875 0.75281 0.75908 0.76397 0.76610 0.77837 0.78087 0.78525 0.79043 0.80087 0.80638 0.81017 0.81870 0.82265 0.84103 0.85861 0.86335 0.87339 0.89974 0.90994 0.92549 0.92937 0.93082 0.93760 0.96053 0.96529 0.97874 0.98668 0.99950 1.00044 1.01674 1.04374 1.07076 1.07520 1.08390 1.09464 1.12555 1.13622 1.14022 1.16482 1.16875 1.18146 1.19898 1.22615 1.27396 1.27720 1.32982 1.35546 1.38418 1.39877 1.41929 1.45193 1.49228 1.59166 1.67057 1.69124 1.70381 1.72228 1.73376 22.24446 22.29553 22.37691 22.42566 22.48274 22.48389 22.50971 22.55151 22.56971 22.57041 22.63568 22.65056 22.65233 22.65937 22.69328 22.75786 31.43704 31.46090 31.48326 41.45884 41.50700 41.53220 41.54638 41.54926 41.55063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O O N N N 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 -0.260088 -0.259503 -0.243949 -0.376555 -0.464649 -0.212930 -0.146326 -0.465105 -0.399948 -0.355301 -0.355867 -0.392913 -0.571288 0.208717 0.211471 -0.081034 0.544143 -0.295267 0.147615 -0.563556 -0.326977 0.198889 0.144389 -0.376840 0.104848 0.236670 0.202138 0.242563 0.214068 0.260580 0.222155 0.222824 0.241247 0.251524 0.312672 0.360320 0.257523 0.280323 0.314895 0.223945 0.359691 0.384885 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N N N C C C C C C C C C C C C C C C C -0.260088 -0.259503 -0.243949 -0.016864 -0.079763 -0.212930 -0.146326 -0.152433 -0.039628 0.083507 0.100764 0.089822 -0.107217 0.208717 0.211471 0.170490 0.544143 -0.037745 0.147615 -0.283232 -0.012082 0.198889 0.144389 -0.152895 0.104848 0.00000 6.06561274e-01 -1.01931979e+00 -3.68636462e-01 3.53894516e+02 3.23563710e+00 2.11676930e+02 3.19915499e+01 -9.46381339e-01 1.23524758e+02 -4.6065 -1.7224 -0.0013 -0.0012 -0.0008 2.0922 10.6227 14.2731 20.8848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5728 13.9465 20.8258 31.8723 37.2067 48.1646 61.3814 82.0339 96.0719 109.0088 116.3583 127.5407 135.0573 171.9489 191.8340 203.0128 212.0804 278.1347 294.0171 326.4858 330.9688 363.0688 373.4278 380.5348 390.5774 394.3711 400.9321 423.3859 431.5924 501.2944 510.4147 516.1440 528.8299 548.9355 591.3798 592.9540 608.4969 614.3492 649.6376 684.0814 690.0122 698.9499 704.4588 733.3545 741.8885 754.9861 764.3238 768.3665 773.6346 792.8330 796.6722 805.8240 826.8388 883.1303 907.2120 923.9197 943.0505 945.6143 951.3465 981.2901 981.9647 1026.5844 1036.9019 1056.5180 1079.3681 1089.3369 1095.5630 1147.2005 1162.3956 1169.4219 1172.5246 1192.0916 1207.0890 1241.4688 1250.6230 1255.4621 1265.3324 1288.8867 1293.8208 1296.6297 1310.0295 1316.2510 1328.7737 1348.3114 1357.4976 1368.2846 1375.2926 1375.8779 1411.9750 1420.3961 1444.4646 1458.7239 1470.2556 1484.5793 1494.1162 1519.3549 1597.6018 1602.3127 1618.7517 1623.1989 1645.5038 1659.9775 1666.2261 2969.5302 2976.0787 2989.5670 3014.4247 3021.1132 3034.0726 3061.3055 3088.9300 3120.2939 3155.1032 3163.0116 3193.4575 3216.7978 3523.6949 3529.2651 3535.4399 3552.1297 6.7013 6.4795 6.8516 6.4353 10.0530 7.1064 6.9285 3.2700 3.5500 2.9163 4.3372 4.6212 3.5278 8.1088 5.5643 6.8028 5.0391 6.3403 7.5510 2.9858 4.4353 7.4207 6.3077 5.9625 6.9452 3.7850 1.1486 2.9974 3.6817 4.9522 5.1362 6.3723 4.3069 2.3169 2.5779 2.0950 4.0673 4.7254 1.2286 2.9038 5.5569 4.4258 2.3538 3.5086 1.3861 4.0163 4.3572 1.9663 2.1790 4.4183 2.0846 1.9501 1.5029 3.7850 1.7826 1.5882 2.7543 1.3874 6.4144 1.3437 3.7682 3.1900 2.2947 4.3862 2.6622 1.7162 1.6796 1.4438 1.6205 1.2544 3.7126 1.8769 2.4490 1.3111 1.6928 1.7614 1.7311 1.2698 1.1629 1.9022 2.3123 2.2892 1.6579 1.4192 1.5644 1.4244 2.0061 2.7636 6.6388 3.1687 1.0988 1.1186 1.0778 1.0977 3.0323 2.2616 7.3171 5.4976 4.8726 6.0415 9.6920 8.6331 5.9781 1.0593 1.0612 1.0602 1.0635 1.0979 1.0990 1.1034 1.1047 1.0908 1.0918 1.0917 1.0950 1.0971 1.0770 1.0765 1.0642 1.0659 0.0004 0.0007 0.0018 0.0039 0.0082 0.0097 0.0154 0.0130 0.0193 0.0204 0.0346 0.0443 0.0379 0.1413 0.1206 0.1652 0.1335 0.2890 0.3846 0.1875 0.2863 0.5763 0.5182 0.5087 0.6242 0.3468 0.1088 0.3166 0.4041 0.7332 0.7884 1.0002 0.7096 0.4113 0.5312 0.4340 0.8873 1.0508 0.3055 0.8006 1.5588 1.2739 0.6882 1.1118 0.4495 1.3488 1.4997 0.6840 0.7684 1.6363 0.7795 0.7461 0.6054 1.7392 0.8644 0.7988 1.4432 0.7310 3.4205 0.7623 2.1408 1.9807 1.4536 2.8846 1.8274 1.1999 1.1878 1.1196 1.2901 1.0107 3.0073 1.5715 2.1024 1.1905 1.5600 1.6358 1.6329 1.2428 1.1469 1.8843 2.3380 2.3367 1.7247 1.5201 1.6986 1.5712 2.2355 3.0823 7.7982 3.7666 1.3507 1.4024 1.3727 1.4254 3.9883 3.0760 11.0033 8.3160 7.5227 9.3785 15.4618 14.0159 9.7787 5.5035 5.5380 5.5826 5.6939 5.9038 5.9606 6.0928 6.2106 6.2575 6.4036 6.4351 6.5791 6.6885 7.8787 7.9004 7.8373 7.9240 0.3336 1.1307 1.5151 0.6248 1.3760 6.0292 4.0884 1.1563 0.1938 0.4198 0.8686 3.3176 4.7968 5.5218 4.3012 8.4947 0.0670 9.7409 2.4591 10.2766 8.5215 10.2360 10.0549 4.6251 2.3120 6.1622 129.3235 1.1101 21.8650 16.2085 13.3995 8.5751 29.4403 3.2888 61.6598 123.7499 18.4506 31.1592 34.7839 20.8619 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