Gaussian 09 GINC-KIMIK2081 CBGUSER 000019777 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:10,11,14,21,19,20,17,18,12,9,15,4,8,16,5,7,6,13,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:42OO1NCC3C3C3C3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s4;s4;s8s9;s2s3s7;s8;s3;s15;s16;s16;s17;s18;s19s20;s4;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s3;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30411.inp" -scrdir="/scratch/" chk=000019777.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000019777 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 6 37 13 13 15 36 5 10 11 22 6 9 7 8 13 12 14 12 23 24 25 26 27 28 29 30 31 32 33 16 34 35 17 18 19 38 20 39 21 40 21 41 42 1.3649 0.9719 1.2415 1.3976 1.4453 1.0161 1.4933 1.5397 1.5398 1.0944 1.3949 1.3948 1.395 1.395 1.459 1.395 1.4942 1.3948 1.0865 1.0953 1.0956 1.0957 1.0956 1.0955 1.0952 1.0868 1.0949 1.095 1.0956 1.5013 1.0964 1.096 1.39 1.39 1.3949 1.0862 1.395 1.0865 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 13 13 15 5 5 5 10 10 11 4 4 6 1 1 5 6 6 8 7 7 12 5 5 12 4 4 4 24 24 25 4 4 4 27 27 28 8 8 9 2 2 3 8 8 8 31 31 32 3 3 3 16 16 34 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 15 36 36 10 11 22 11 22 22 6 9 9 5 7 7 8 13 13 12 14 14 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 9 30 30 3 7 7 31 32 33 32 33 33 16 34 35 34 35 35 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 20 42 42 108.5384 123.3865 118.8049 117.7938 112.4113 112.4142 111.2816 109.8934 104.6101 105.7476 120.8151 119.1739 120.011 119.7709 120.2331 119.996 119.9916 119.8301 120.1783 120.0012 121.2375 118.7613 119.9943 121.363 118.6428 112.0454 110.5466 110.8001 107.5923 107.8544 107.8355 110.762 110.5216 112.0648 107.8317 107.8927 107.6034 120.006 120.9673 119.0267 122.8569 120.3031 116.8304 110.5264 110.6432 111.82 109.3388 107.2907 107.0913 111.9733 109.4327 107.4377 110.4388 110.5952 106.7845 119.6433 119.6566 120.7 119.653 121.1184 119.2283 119.6421 120.9728 119.385 119.998 120.0022 119.9998 120.0028 120.0012 119.9959 120.0041 119.9994 119.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 15 15 36 36 13 13 13 36 36 36 10 10 11 11 22 22 5 5 5 11 11 11 22 22 22 5 5 5 10 10 10 22 22 22 4 4 9 9 4 4 6 6 1 1 5 5 6 6 13 13 6 6 8 8 7 7 14 14 7 7 7 12 12 12 5 5 23 23 3 3 34 34 35 35 15 15 18 18 15 15 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 41 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 13 13 13 13 15 15 15 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 14 14 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 7 2 7 2 7 16 34 35 16 34 35 6 9 6 9 6 9 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 7 1 7 12 23 12 23 8 13 8 13 12 14 12 14 2 3 2 3 9 30 9 30 31 32 33 31 32 33 8 30 8 30 17 18 17 18 17 18 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 20 42 20 42 19 42 19 42 -46.7923 133.2949 -0.0066 -178.8828 178.5627 -0.3135 90.0009 -32.7955 -148.3763 -88.582 148.6216 33.0409 -117.7373 62.3054 117.6345 -62.3229 -0.772 179.2707 -65.0682 174.9309 55.4406 60.937 -59.0639 -178.5542 174.053 54.0521 -65.4382 -55.6542 -175.0989 64.8902 178.3422 58.8975 -61.1134 65.9622 -53.4824 -173.4933 0.1362 -179.9508 -179.9068 0.0062 179.9481 -0.0296 -0.0096 -179.9873 179.9151 0.0031 0.0025 -179.9095 -0.0079 -179.9831 179.9039 -0.0714 90.9994 -90.094 -88.9124 89.9942 0.0045 179.9754 179.9803 -0.0487 -63.0682 58.1915 177.4751 116.9562 -121.784 -2.5005 0.0043 -179.9672 179.9826 0.0111 -89.9802 90.0022 32.2436 -147.774 150.2296 -29.788 179.9946 -0.2203 0.0124 179.7975 -179.9848 -0.1093 -0.0026 179.8729 -0.0185 179.96 -179.8077 0.1709 -0.0011 179.9613 -179.8786 0.0838 0.015 -179.9855 -179.9636 0.0359 -0.0051 179.9954 -179.9675 0.033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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= 14196 NPrTT= 72135 LenC2= 12176 LenP2D= 38407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.55D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00137 0.00225 0.00240 0.00276 0.00361 0.00613 0.00748 0.01152 0.01619 0.01647 0.01682 0.01783 0.02014 0.02148 0.02155 0.02157 0.02157 0.02159 0.02168 0.02181 0.02192 0.02194 0.02219 0.02253 0.02387 0.02512 0.03433 0.03879 0.04695 0.05179 0.05281 0.05358 0.05470 0.05584 0.05639 0.05821 0.06544 0.07046 0.07194 0.10021 0.13561 0.14950 0.15262 0.15711 0.15961 0.15981 0.15995 0.15996 0.16002 0.16005 0.16018 0.16040 0.16048 0.16069 0.16089 0.16145 0.16211 0.16318 0.17187 0.17248 0.18800 0.21440 0.21988 0.22013 0.22448 0.22778 0.23338 0.23572 0.24318 0.24993 0.25029 0.25601 0.27167 0.28272 0.29001 0.30793 0.32406 0.32755 0.33197 0.33723 0.33936 0.34097 0.34180 0.34182 0.34192 0.34214 0.34222 0.34280 0.34358 0.34458 0.34569 0.34766 0.35204 0.35232 0.35260 0.35264 0.35270 0.35498 0.35502 0.38034 0.39079 0.42327 0.42719 0.43017 0.43125 0.45159 0.45599 0.46044 0.46415 0.46623 0.46856 0.47238 0.48451 0.50817 0.51527 0.53109 0.57291 0.88022 1.10401 RFO step: Lambda=-1.77941401D-08. 1 2 3 0.00193117 0.00000194 0.00000000 0.00000069 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 2.68364 1.86717 2.41452 2.61686 2.77453 1.93894 2.90173 2.92175 2.94553 2.11162 2.68990 2.66459 2.70319 2.71772 2.87298 2.67670 2.87024 2.65998 2.06814 2.08876 2.08790 2.08691 2.08907 2.08961 2.08807 2.06985 2.08407 2.08356 2.08758 2.88311 2.09148 2.09596 2.68085 2.67746 2.66796 2.07144 2.67234 2.07418 2.67484 2.07142 2.67107 2.07128 2.07088 1.93497 2.12165 2.06256 2.09201 1.98287 1.93189 1.89945 1.92147 1.83768 1.88572 2.10395 2.13792 2.04048 2.06555 2.05760 2.16002 2.05057 2.15270 2.07983 2.07188 2.16492 2.04637 2.11108 2.08977 2.08233 1.94016 1.91978 1.94880 1.87177 1.89055 1.89038 1.96229 1.93471 1.91465 1.89109 1.87215 1.88639 2.13208 2.06737 2.08373 2.10617 2.12288 2.05388 1.95609 1.94478 1.91374 1.83364 1.90546 1.90818 1.96842 1.84844 1.92581 1.93896 1.91195 1.86692 2.10656 2.10320 2.07309 2.10522 2.07875 2.09921 2.10735 2.08589 2.08995 2.09862 2.09162 2.09295 2.09616 2.09209 2.09492 2.08591 2.09885 2.09843 0.12457 -3.02236 -0.01457 -3.13254 -3.02928 0.13594 2.27625 0.15202 -1.86247 -0.99433 -3.11856 1.15013 -2.77219 0.41453 1.33877 -1.75770 -0.73109 2.45563 -1.18376 3.02894 0.92967 0.99408 -1.07641 3.10751 3.02262 0.95213 -1.14713 -0.94160 -3.06125 1.14001 3.13477 1.01511 -1.06681 1.13658 -0.98307 -3.06500 0.02845 -3.10746 3.12736 -0.00855 3.08741 -0.05023 -0.01060 3.13495 -3.11383 0.04222 0.02210 -3.10503 -0.01649 3.11962 3.11127 -0.03580 2.88852 -0.27693 -0.23838 2.87935 -0.00153 -3.13970 -3.13802 0.00700 -0.90536 1.14384 -3.02437 2.23082 -2.00316 0.11181 0.01579 -3.12926 -3.12974 0.00840 -0.78491 2.38430 1.28729 -1.82668 -2.93710 0.23211 -3.10960 0.03491 0.00485 -3.13383 3.10785 -0.03360 -0.00665 3.13509 -0.00062 3.13848 3.13803 -0.00606 0.00422 3.14129 -3.13752 -0.00044 -0.00190 -3.14126 -3.14100 0.00283 0.00012 3.13948 -3.13695 0.00241 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00005 0.00005 0.00002 0.00003 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00013 0.00004 0.00005 -0.00010 -0.00008 0.00002 0.00001 -0.00001 0.00015 0.00014 0.00012 -0.00003 -0.00006 -0.00008 -0.00011 -0.00012 -0.00015 0.00008 0.00006 0.00008 0.00016 0.00014 0.00017 0.00020 0.00018 0.00021 0.00038 0.00035 0.00037 0.00033 0.00030 0.00031 0.00033 0.00030 0.00032 -0.00006 0.00003 -0.00003 0.00006 -0.00007 0.00008 -0.00010 0.00005 0.00010 0.00012 0.00000 0.00003 -0.00004 -0.00011 -0.00006 -0.00013 0.00022 0.00021 0.00025 0.00023 0.00000 0.00001 0.00007 0.00007 0.00003 0.00001 0.00004 -0.00004 -0.00006 -0.00003 0.00007 0.00006 -0.00008 -0.00008 -0.00005 -0.00007 -0.00005 -0.00007 -0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00005 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00007 -0.00003 0.00003 0.00000 0.00005 0.00001 0.00007 -0.00004 0.00006 -0.00004 0.00014 -0.00006 0.00003 0.00007 0.00006 -0.00005 0.00005 0.00004 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00001 0.00011 0.00004 -0.00004 0.00013 -0.00008 -0.00002 0.00005 -0.00004 -0.00003 0.00008 -0.00004 -0.00008 0.00006 0.00002 -0.00004 0.00007 -0.00003 0.00001 0.00003 -0.00004 0.00002 0.00006 -0.00008 0.00005 0.00007 -0.00003 0.00002 -0.00005 -0.00006 0.00007 -0.00013 0.00001 0.00000 0.00003 0.00003 0.00003 0.00001 -0.00003 -0.00004 0.00004 0.00001 -0.00005 0.00009 -0.00005 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00030 -0.00031 0.00029 0.00012 -0.00096 -0.00113 0.00034 0.00030 0.00028 0.00162 0.00158 0.00156 -0.00027 -0.00046 -0.00031 -0.00049 -0.00029 -0.00048 0.00063 0.00053 0.00058 0.00075 0.00065 0.00070 0.00072 0.00062 0.00067 0.00024 0.00030 0.00034 0.00023 0.00028 0.00032 0.00020 0.00025 0.00029 0.00005 0.00005 0.00022 0.00023 0.00003 0.00004 -0.00015 -0.00013 -0.00012 -0.00024 -0.00013 -0.00025 -0.00006 -0.00009 0.00006 0.00002 0.00175 0.00192 0.00163 0.00180 0.00014 0.00007 0.00017 0.00010 -0.00104 -0.00100 -0.00095 -0.00107 -0.00104 -0.00099 -0.00003 0.00004 -0.00004 0.00003 -0.00167 -0.00169 -0.00164 -0.00166 -0.00160 -0.00162 -0.00004 -0.00005 -0.00002 -0.00003 0.00003 0.00007 0.00001 0.00004 0.00001 0.00002 0.00002 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00002 2.68357 1.86715 2.41455 2.61686 2.77457 1.93895 2.90181 2.92171 2.94559 2.11159 2.69003 2.66453 2.70322 2.71780 2.87304 2.67665 2.87029 2.66002 2.06815 2.08874 2.08790 2.08693 2.08906 2.08962 2.08806 2.06986 2.08407 2.08354 2.08760 2.88313 2.09146 2.09597 2.68085 2.67747 2.66798 2.07144 2.67234 2.07417 2.67484 2.07142 2.67108 2.07129 2.07089 1.93509 2.12164 2.06267 2.09204 1.98282 1.93202 1.89937 1.92144 1.83773 1.88568 2.10391 2.13800 2.04045 2.06547 2.05765 2.16004 2.05053 2.15277 2.07980 2.07189 2.16495 2.04634 2.11110 2.08983 2.08225 1.94021 1.91985 1.94877 1.87179 1.89050 1.89031 1.96236 1.93457 1.91466 1.89109 1.87218 1.88641 2.13211 2.06738 2.08369 2.10613 2.12292 2.05389 1.95604 1.94488 1.91368 1.83364 1.90545 1.90820 1.96838 1.84846 1.92579 1.93901 1.91194 1.86694 2.10658 2.10319 2.07309 2.10522 2.07878 2.09918 2.10737 2.08588 2.08994 2.09862 2.09160 2.09296 2.09615 2.09211 2.09492 2.08591 2.09885 2.09843 0.12427 -3.02267 -0.01428 -3.13242 -3.03024 0.13480 2.27659 0.15232 -1.86219 -0.99271 -3.11698 1.15170 -2.77246 0.41407 1.33846 -1.75819 -0.73138 2.45515 -1.18313 3.02947 0.93025 0.99483 -1.07576 3.10821 3.02334 0.95276 -1.14646 -0.94135 -3.06095 1.14035 3.13499 1.01539 -1.06649 1.13678 -0.98282 -3.06471 0.02850 -3.10741 3.12759 -0.00832 3.08744 -0.05018 -0.01074 3.13481 -3.11396 0.04198 0.02197 -3.10528 -0.01654 3.11953 3.11133 -0.03578 2.89028 -0.27501 -0.23675 2.88116 -0.00140 -3.13963 -3.13784 0.00711 -0.90640 1.14284 -3.02532 2.22975 -2.00420 0.11082 0.01576 -3.12922 -3.12978 0.00842 -0.78657 2.38261 1.28565 -1.82835 -2.93870 0.23049 -3.10963 0.03486 0.00483 -3.13386 3.10789 -0.03353 -0.00663 3.13513 -0.00061 3.13849 3.13805 -0.00603 0.00421 3.14132 -3.13755 -0.00045 -0.00190 -3.14128 -3.14100 0.00281 0.00012 3.13949 -3.13698 0.00239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.006405 0.001931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.749120e-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 1 2 3 3 3 4 4 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 6 37 13 13 15 36 5 10 11 22 6 9 7 8 13 12 14 12 23 24 25 26 27 28 29 30 31 32 33 16 34 35 17 18 19 38 20 39 21 40 21 41 42 1.4201 0.9881 1.2777 1.3848 1.4682 1.026 1.5355 1.5461 1.5587 1.1174 1.4234 1.41 1.4305 1.4382 1.5203 1.4165 1.5189 1.4076 1.0944 1.1053 1.1049 1.1043 1.1055 1.1058 1.105 1.0953 1.1028 1.1026 1.1047 1.5257 1.1068 1.1091 1.4186 1.4168 1.4118 1.0962 1.4141 1.0976 1.4155 1.0961 1.4135 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 6 13 13 15 5 5 5 10 10 11 4 4 6 1 1 5 6 6 8 7 7 12 5 5 12 4 4 4 24 24 25 4 4 4 27 27 28 8 8 9 2 2 3 8 8 8 31 31 32 3 3 3 16 16 34 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 15 36 36 10 11 22 11 22 22 6 9 9 5 7 7 8 13 13 12 14 14 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 9 30 30 3 7 7 31 32 33 32 33 33 16 34 35 34 35 35 17 18 18 19 38 38 20 39 39 21 40 40 21 41 41 20 42 42 110.8654 121.5613 118.1757 119.8632 113.6101 110.6891 108.8306 110.092 105.2911 108.0436 120.5472 122.4941 116.9112 118.3475 117.8916 123.7601 117.4889 123.3407 119.1654 118.7102 124.0405 117.2486 120.9559 119.735 119.3087 111.1633 109.9954 111.6578 107.2447 108.3203 108.3107 112.4312 110.8505 109.7014 108.3514 107.2661 108.0819 122.1593 118.4516 119.3888 120.6749 121.632 117.6788 112.0759 111.4279 109.6491 105.0596 109.175 109.3307 112.7823 105.908 110.3409 111.0945 109.5465 106.9668 120.6973 120.5047 118.7796 120.6204 119.1036 120.2758 120.7423 119.5126 119.7451 120.242 119.8407 119.9171 120.1012 119.868 120.0303 119.5136 120.2553 120.2309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 15 15 36 36 13 13 13 36 36 36 10 10 11 11 22 22 5 5 5 11 11 11 22 22 22 5 5 5 10 10 10 22 22 22 4 4 9 9 4 4 6 6 1 1 5 5 6 6 13 13 6 6 8 8 7 7 14 14 7 7 7 12 12 12 5 5 23 23 3 3 34 34 35 35 15 15 18 18 15 15 17 17 16 16 38 38 16 16 39 39 17 17 40 40 18 18 41 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 13 13 13 13 15 15 15 15 15 15 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 12 12 12 12 14 14 14 14 14 14 12 12 12 12 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 7 2 7 2 7 16 34 35 16 34 35 6 9 6 9 6 9 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 1 7 1 7 12 23 12 23 8 13 8 13 12 14 12 14 2 3 2 3 9 30 9 30 31 32 33 31 32 33 8 30 8 30 17 18 17 18 17 18 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 20 42 20 42 19 42 19 7.1374 -173.1687 -0.8349 -179.4815 -173.5649 7.7885 130.4193 8.71 -106.7118 -56.9711 -178.6804 65.8978 -158.8346 23.7511 76.7057 -100.7086 -41.8885 140.6972 -67.8244 173.5453 53.2663 56.9567 -61.6735 178.0475 173.1834 54.5531 -65.7259 -53.9496 -175.3967 65.3179 179.6088 58.1617 -61.1237 65.1212 -56.3259 -175.6113 1.6302 -178.0443 179.1846 -0.4899 176.8955 -2.8779 -0.6073 179.6193 -178.4094 2.4191 1.2665 -177.905 -0.9446 178.7412 178.2628 -2.0514 165.5002 -15.8669 -13.6581 164.9747 -0.0879 -179.8915 -179.7951 0.4013 -51.8733 65.5374 -173.2836 127.8167 -114.7725 6.4065 0.9048 -179.2934 -179.3208 0.481 -44.972 136.6105 73.7564 -104.6612 -168.2833 13.2992 -178.1667 2.0001 0.2778 -179.5555 178.0668 -1.9251 -0.3808 179.6274 -0.0355 179.8215 179.7958 -0.3472 0.2415 179.9828 -179.7666 -0.0253 -0.1088 -179.9809 -179.9658 0.1622 0.0068 179.8789 -179.734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:10,11,14,21,19,20,17,18,12,9,15,4,8,16,5,7,6,13,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:42OO1NCC3C3C3C3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s4;s4;s8s9;s2s3s7;s8;s3;s15;s16;s16;s17;s18;s19s20;s4;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s3;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.371551 0.000000 3.422268 2.318918 0.000000 2.839323 5.643102 5.675780 0.000000 2.387396 4.482091 4.527707 1.493305 0.000000 1.364931 3.222345 3.282327 2.511965 1.394932 0.000000 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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 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|41 H 1S|2S|42 H 1S|2S 1.13222 0.85952 0.94439 0.88292 1.29289 1.03006 1.16837 0.44506 0.25113 0.39071 1.13247 0.85920 0.97123 0.85703 1.23422 1.08739 1.07301 0.40856 0.39056 0.22775 1.15918 0.83111 0.82920 0.68241 1.01072 1.12640 0.97527 0.20023 0.40202 0.12014 1.17424 0.81407 0.72056 0.59204 0.87171 0.91576 0.86455 0.06520 0.18847 0.03719 1.17427 0.81387 0.74921 0.37186 0.90419 0.92469 0.81112 -0.22519 -0.18408 0.20255 1.17431 0.81373 0.76550 0.33583 0.96885 0.77949 0.83707 0.09570 0.09655 0.22530 1.17417 0.81373 0.75031 0.39686 0.91096 0.93353 0.83588 -0.01033 -0.07424 0.23767 1.17435 0.81382 0.75751 0.37893 0.92197 0.91215 0.77200 -0.07547 -0.23217 0.19053 1.17433 0.81395 0.75212 0.53207 0.93787 0.92748 0.77366 0.20850 0.06517 0.23787 1.17424 0.81428 0.72772 0.68613 0.89177 0.92089 0.90249 0.18452 0.20952 0.19143 1.17425 0.81428 0.72746 0.68084 0.91428 0.92708 0.87296 0.21560 0.23355 0.13778 1.17432 0.81398 0.74816 0.54751 0.91822 0.93827 0.78733 0.11113 0.22341 0.25062 1.17444 0.81379 0.78725 0.27048 0.87787 0.78936 0.85526 0.10778 0.14203 0.04377 1.17413 0.81424 0.72291 0.72829 0.90348 0.91781 0.93951 0.18046 0.21435 0.23408 1.17420 0.81419 0.72841 0.71330 0.80894 0.89335 0.98500 0.04861 0.13831 0.29536 1.17435 0.81395 0.76070 0.32851 0.85580 0.82654 0.93057 -0.03258 0.04979 -0.23025 1.17435 0.81400 0.75480 0.54228 0.86657 0.82457 0.94523 0.12148 0.16548 0.18055 1.17435 0.81404 0.75260 0.52442 0.86931 0.83604 0.93370 0.14219 0.19337 0.17503 1.17438 0.81410 0.75652 0.50842 0.86187 0.82385 0.93871 0.09300 0.17015 0.10043 1.17438 0.81412 0.75611 0.50333 0.86487 0.82333 0.93735 0.11797 0.14915 0.09451 1.17438 0.81414 0.75590 0.51434 0.87457 0.83269 0.91856 0.18572 0.20420 -0.03356 0.52506 0.28762 0.52137 0.23549 0.51544 0.27016 0.51546 0.27009 0.51365 0.24697 0.51579 0.26933 0.51520 0.26551 0.51543 0.26344 0.52134 0.23663 0.51220 0.25523 0.51017 0.23236 0.51559 0.25611 0.51158 0.23205 0.51886 0.25964 0.49899 0.19718 0.49208 0.14619 0.51650 0.20765 0.52189 0.24363 0.52061 0.24619 0.52115 0.24989 0.52066 0.24621 -1.2539 0.4153 4.8123 4.9903 -108.9955 -118.5390 -126.2055 5.0772 -2.2158 -7.3555 8.9178 -0.6257 -8.2921 5.0772 -2.2158 -7.3555 -8.8654 0.5727 7.0266 -2.3774 17.9563 9.7637 38.2549 -2.2228 7.9983 1.2675 -9167.1430 -1151.2132 -742.0082 271.9717 1.7322 -46.4265 -3.5042 57.5113 -10.2878 -1718.1870 -1653.8422 -335.8551 -9.5542 -24.3749 6.1434 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:10,11,14,21,19,20,17,18,12,9,15,4,8,16,5,7,6,13,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:42OO1NCC3C3C3C3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s4;s4;s8s9;s2s3s7;s8;s3;s15;s16;s16;s17;s18;s19s20;s4;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s3;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.191228 0.000000 2.609011 2.314193 0.000000 2.879310 6.299005 5.329770 0.000000 2.441829 4.950811 4.388938 1.535532 0.000000 1.420119 3.740218 2.968804 2.570175 1.423432 0.000000 2.442043 2.445699 2.486938 3.911446 2.517034 1.430466 0.000000 3.743580 2.909464 3.776326 4.421393 2.886917 2.452279 1.438158 0.000000 3.710914 5.149524 5.183556 2.583096 1.410042 2.414795 2.857393 2.471875 0.000000 4.357228 7.477081 6.759038 1.546126 2.578776 3.877255 5.074355 5.264457 2.969578 0.000000 3.296055 6.877220 5.632794 1.558706 2.545312 3.271276 4.560483 5.145950 3.503128 2.544768 0.000000 4.199042 4.316849 4.934458 3.874565 2.451817 2.779065 2.455967 1.416451 1.407600 4.366828 4.685357 0.000000 2.930909 1.277709 1.384783 5.164802 3.919613 2.597719 1.520313 2.551608 4.377210 6.441573 5.680475 3.844402 0.000000 5.051823 2.716353 4.385824 5.936838 4.402367 3.883603 2.611662 1.518865 3.827186 6.718390 6.609411 2.506657 3.030423 0.000000 3.923403 2.809281 1.468216 6.738597 5.852529 4.431004 3.863003 5.028485 6.632385 8.182756 6.971782 6.286705 2.490309 5.339079 0.000000 4.578565 4.035847 2.493623 7.346688 6.618062 5.254069 4.855140 6.023349 7.474040 8.865111 7.262596 7.215963 3.643194 6.357780 1.525676 0.000000 4.795950 4.334775 2.987914 7.293112 6.549609 5.298864 4.891343 5.912130 7.306044 8.811091 6.980308 7.025793 3.901217 6.219048 2.559313 1.418642 0.000000 5.536393 5.283121 3.693193 8.334218 7.760801 6.411232 6.143138 7.370162 8.720436 9.859720 8.203820 8.545539 4.927411 7.723401 2.555327 1.416849 2.440370 0.000000 5.883347 5.718520 4.353120 8.230385 7.631552 6.471743 6.184631 7.170721 8.416787 9.751920 7.694665 8.206337 5.291364 7.475470 3.858753 2.458883 1.411822 2.820014 0.000000 6.505157 6.470191 4.867939 9.169940 8.697611 7.414283 7.219461 8.417417 9.674417 10.713131 8.824000 9.544057 6.091187 8.770512 3.858897 2.460826 2.822869 1.414139 2.443902 0.000000 6.660090 6.657674 5.138593 9.126600 8.644252 7.444886 7.241739 8.335186 9.542950 10.667291 8.594554 9.398121 6.246940 8.666727 4.372611 2.847306 2.451480 2.450029 1.415462 1.413470 0.000000 2.597076 6.365412 5.171390 1.117423 2.171207 2.748379 4.148196 4.902179 3.394362 2.133166 2.181093 4.571957 5.196224 6.408402 6.490961 7.134992 7.272895 7.989663 8.225109 8.869307 8.980158 0.000000 4.606555 6.215844 6.259532 2.799643 2.171809 3.416370 3.951518 3.451446 1.094415 2.605682 3.679422 2.165012 5.471046 4.671517 7.714517 8.525351 8.313733 9.758174 9.372258 10.678832 10.508336 3.720244 0.000000 4.994844 7.802010 7.253456 2.201413 2.915786 4.317119 5.372969 5.328502 2.884857 1.105325 2.777299 4.242290 6.823563 6.705675 8.707923 9.339620 9.136474 10.412938 10.036195 11.215123 11.045414 3.073706 2.211159 0.000000 4.919743 8.379421 7.452324 2.186207 3.522347 4.703204 5.996440 6.308769 4.061325 1.104867 2.797696 5.461729 7.286706 7.783035 8.830098 9.430702 9.402538 10.323668 10.263376 11.117618 11.093082 2.421572 3.681228 1.779482 0.000000 4.641816 7.405524 6.912465 2.206898 2.811378 4.049321 5.108680 5.189104 2.984456 1.104345 3.520711 4.264246 6.471253 6.576064 8.321352 9.168087 9.235957 10.171662 10.280395 11.132853 11.186638 2.522082 2.594797 1.791285 1.790804 0.000000 2.749517 6.347770 4.881594 2.228601 2.783110 3.009394 4.217576 5.013889 3.887373 3.525403 1.105486 4.848067 5.117075 6.418110 6.139672 6.287911 5.962339 7.200291 6.622264 7.759933 7.500994 2.583171 4.316312 3.809052 3.815378 4.397893 0.000000 4.034657 7.866957 6.467314 2.208901 3.509217 4.234664 5.582609 6.218388 4.469242 2.785776 1.105774 5.722758 6.641183 7.695977 7.741704 7.954233 7.711486 8.770363 8.323895 9.317644 9.113250 2.502354 4.502914 3.096529 2.583364 3.817973 1.792924 0.000000 4.047984 7.152419 6.147808 2.193567 2.831414 3.716763 4.816511 5.137179 3.377363 2.791917 1.104957 4.504317 6.035515 6.520153 7.512889 7.768330 7.317270 8.800986 7.987551 9.370153 9.001085 3.098585 3.376281 2.568362 3.168060 3.800282 1.779928 1.789448 0.000000 5.294293 4.975415 5.894115 4.747629 3.436841 3.874358 3.443866 2.164333 2.166623 4.986747 5.529920 1.095317 4.713557 2.662029 7.186378 8.122851 7.873982 9.480602 9.034108 10.468295 10.272937 5.512541 2.480855 4.684121 6.088333 4.807357 5.778836 6.540079 5.198384 0.000000 5.256381 2.473470 4.169080 6.451303 4.949095 4.249704 2.908540 2.186849 4.532680 7.382804 6.913409 3.297644 2.935844 1.102842 4.947861 5.797652 5.520941 7.180093 6.712932 8.136000 7.938117 6.920121 5.418786 7.354203 8.417253 7.364732 6.567313 8.010339 6.802106 3.508665 0.000000 5.352346 2.451745 4.446867 6.458405 4.939013 4.300295 2.982550 2.178583 4.464706 7.227259 7.282719 3.213749 3.076492 1.102573 5.236245 6.426496 6.507080 7.718153 7.831197 8.866550 8.920597 6.780863 5.320648 7.334498 8.274926 6.953077 7.084307 8.338804 7.315193 3.376346 1.750372 0.000000 5.886428 3.806174 5.453424 6.337824 4.834245 4.604756 3.497183 2.157712 3.958009 6.916186 7.012247 2.551482 4.110874 1.104700 6.432116 7.403569 7.168771 8.784058 8.367052 9.790286 9.609978 6.935107 4.595585 6.750289 8.011646 6.740946 6.947975 8.097012 6.775683 2.232751 1.799150 1.800667 0.000000 4.662554 2.284633 2.066731 7.353931 6.292083 4.888729 4.016004 4.940535 6.870771 8.738452 7.669401 6.302056 2.504847 4.931293 1.106765 2.183591 2.977035 3.190789 4.272095 4.426055 4.865863 7.197380 7.965123 9.196224 9.475456 8.804554 6.888743 8.518956 8.114111 7.088213 4.447193 4.713716 6.010243 0.000000 4.182367 3.430480 2.125549 7.032743 6.259592 4.857197 4.436439 5.656085 7.126994 8.438980 7.385473 6.870538 3.135053 6.026480 1.109136 2.165682 3.456438 2.634867 4.620340 4.044757 4.859728 6.618228 8.192442 9.078369 9.018253 8.499782 6.598070 8.069839 8.045809 7.797733 5.769656 5.779101 7.130793 1.780885 0.000000 1.792415 3.218229 1.026045 4.625352 3.922366 2.561696 2.617391 4.032358 4.938012 6.110107 4.836566 4.972640 2.076578 4.929764 2.169943 2.830260 3.241588 3.871822 4.461301 4.942111 5.189581 4.382901 5.961553 6.666554 6.706286 6.354484 4.047885 5.590313 5.459218 6.011972 4.819360 5.099874 5.938945 3.004665 2.590197 0.000000 0.988066 5.158910 3.549796 2.342821 2.473612 1.998138 3.275421 4.447558 3.871425 3.793796 2.739291 4.646252 3.907860 5.847669 4.785713 5.336949 5.544636 6.166432 6.514668 7.055456 7.214345 1.824881 4.595572 4.542762 4.184767 4.166090 2.330883 3.289155 3.669800 5.723354 6.126377 6.173500 6.602287 5.590116 4.939597 2.653765 0.000000 4.443171 3.755245 2.730694 6.739077 5.866443 4.677480 4.151137 5.027063 6.480776 8.211321 6.453262 6.116244 3.314512 5.300538 2.753809 2.174128 1.096156 3.431581 2.180657 3.919012 3.445998 6.863275 7.477143 8.441867 8.885018 8.631497 5.496825 7.285088 6.669447 6.911854 4.571179 5.702828 6.196696 2.996067 3.807348 3.059584 5.251962 0.000000 5.780496 5.512707 3.986398 8.627287 8.082083 6.716943 6.470604 7.732396 9.077412 10.116318 8.645499 8.920685 5.211786 8.091588 2.755778 2.178159 3.436021 1.097607 3.917612 2.178239 3.442437 8.163640 10.120433 10.758005 10.552426 10.339608 7.697006 9.174452 9.331051 9.871649 7.644282 7.952789 9.181872 3.371951 2.377267 4.169906 6.372037 4.338628 0.000000 6.357027 6.229656 5.027483 8.444830 7.855365 6.814170 6.533838 7.383971 8.546800 9.925359 7.766298 8.328230 5.804658 7.657916 4.733854 3.449280 2.175980 3.916154 1.096147 3.438099 2.180077 8.566530 9.444151 10.097565 10.444763 10.525136 6.708948 8.401116 7.920999 9.089401 6.839064 8.138464 8.452509 5.064769 5.587348 5.106632 6.958208 2.509906 5.013755 0.000000 7.352300 7.421843 5.804332 10.015481 9.622826 8.345946 8.204771 9.436316 10.651072 11.549983 9.665219 10.561052 7.060904 9.799659 4.732384 3.450572 3.918930 2.178299 3.439111 1.096076 2.179442 9.637767 11.649431 12.100585 11.894163 11.964281 8.604855 10.083244 10.263968 11.502533 9.183501 9.846525 10.833965 5.293936 4.725251 5.837961 7.835978 5.015062 2.504559 4.346555 0.000000 7.594724 7.709380 6.204416 9.944712 9.536378 8.393588 8.238479 9.304204 10.437162 11.474139 9.290444 10.324453 7.297577 9.632271 5.468435 3.943170 3.445013 3.444231 2.183474 2.181418 1.095863 9.818665 11.369574 11.819475 11.853473 12.052859 8.186591 9.745867 9.658767 11.183529 8.868271 9.931096 10.541123 5.939280 5.934952 6.207599 8.089211 4.352583 4.348414 2.514321 2.513764 0.000000 0.4897005 0.1541748 0.1295658 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= 241 241 241 241 241 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 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 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 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= 14196 NPrTT= 72135 LenC2= 12165 LenP2D= 38055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.68D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 244 244 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.061541582790 -902.046993996289 0.014547586501 -902.308077769794 -0.261083773505 -901.415133506467 0.892944263326 -902.445609186331 -1.030475679863 -902.508639626747 -0.063030440416 -902.516477626251 -0.007837999504 -902.516907028416 -0.000429402165 -902.517032230669 -0.000125202253 -902.517038152688 -0.000005922019 -902.517052884247 -0.000014731559 -902.517056625690 -0.000003741444 -902.517053883616 0.000002742075 -902.517057627159 -0.000003743543 -902.517057780648 -0.000000153489 -902.517057783019 -0.000000002371 -902.517057783078 -0.000000000059 -902.517057783052 0.000000000026 -902.517057783 18 8.993562886340e+02 -5.325311616810e+03 1.911948317191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.93336634e-01 1.63397754e-01 1.89328587e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017549917 -0.030790570 -0.010043906 0.017799691 -0.009450691 -0.036222608 -0.023145567 0.007421019 -0.005395588 -0.021113833 -0.004904435 0.003424630 -0.016363123 0.003154892 0.002159736 -0.001988456 0.026998459 0.004373940 -0.008791698 -0.001186840 0.010900404 0.005259498 0.017337855 -0.001461455 0.001875858 0.007657581 0.001307459 0.000187736 -0.000081846 -0.004199426 0.001034290 -0.001302856 0.002417730 -0.009492596 0.005998709 0.001862260 0.016786163 -0.010737899 0.023046343 0.006061279 0.004996501 -0.001129659 0.003929064 -0.011232277 -0.000980103 -0.011326346 -0.015089936 0.000076952 0.003408616 0.003249827 -0.015238413 0.004687420 0.002858555 0.011128078 0.003062807 0.004756210 -0.010029497 0.005149598 0.003934919 0.011536338 0.010567639 0.008620735 0.000015488 0.004225852 -0.008550615 -0.002653165 -0.006811400 0.000339372 0.001242950 -0.000717968 0.006601716 0.001266314 -0.005584940 -0.003617467 0.001096933 0.001970002 -0.000141345 -0.005648995 0.004030678 -0.001088355 0.006037479 -0.005877221 -0.003438114 0.000504957 -0.000746494 0.006342588 0.000838113 0.003036112 0.005665923 -0.000087636 0.008776923 -0.001778255 0.001565216 0.006347044 -0.002357191 -0.003983938 -0.002183969 0.004427779 0.001215538 -0.002877734 -0.000729527 -0.005589734 0.001550903 -0.004392298 0.005212102 -0.003508754 0.002551476 0.002859378 -0.009618557 -0.012966524 0.006507627 -0.005506051 -0.003109060 -0.003366435 -0.002923761 -0.004188918 0.005594084 0.002218656 0.002335277 -0.005797751 0.003546322 0.001760454 0.005665812 0.005516401 0.004125171 -0.000027555 0.036222608 0.008748635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.548358557807 -902.548378567667 -0.000020009860 -902.548377987922 0.000000579746 -902.548378705030 -0.000000717108 -902.548378709943 -0.000000004913 -902.548378719292 -0.000000009349 -902.548378719554 -0.000000000262 -902.548378719584 -0.000000000030 -902.548378720 8 8.979044647846e+02 -5.264961279859e+03 1.882578923547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811195 -18.714787 -14.003998 -9.990515 -9.979195 -9.935763 -9.924223 -9.922316 -9.921324 -9.921285 -9.911148 -9.910898 -9.903134 -9.902341 -9.901813 -9.901507 -9.901254 -9.900379 -9.899724 -9.898384 -9.872754 -0.987752 -0.928798 -0.826653 -0.787957 -0.770442 -0.746178 -0.698009 -0.688500 -0.680584 -0.669263 -0.633563 -0.625944 -0.610855 -0.572271 -0.562556 -0.542693 -0.536716 -0.520146 -0.518623 -0.480685 -0.467048 -0.453676 -0.442359 -0.430090 -0.411499 -0.409034 -0.402983 -0.396457 -0.388078 -0.381926 -0.374861 -0.367952 -0.367305 -0.357467 -0.351482 -0.349241 -0.344887 -0.340822 -0.331255 -0.325870 -0.320118 -0.316514 -0.314580 -0.307962 -0.301507 -0.297395 -0.295398 -0.293609 -0.287535 -0.222310 -0.221029 -0.219766 -0.204278 -0.199244 -0.185972 -0.062852 -0.034707 -0.032710 -0.032189 0.012164 0.019208 0.074404 0.091575 0.096180 0.097782 0.101861 0.106770 0.108805 0.114312 0.115773 0.125684 0.129785 0.134166 0.134943 0.144551 0.148304 0.153213 0.156525 0.160791 0.164764 0.167332 0.168394 0.172150 0.178489 0.186502 0.189055 0.193110 0.193973 0.201517 0.209104 0.217458 0.226193 0.231471 0.237923 0.242666 0.250105 0.254084 0.259107 0.264216 0.273906 0.281090 0.284065 0.291848 0.296453 0.302392 0.306520 0.313955 0.323602 0.326133 0.331594 0.335317 0.343023 0.347460 0.352409 0.355085 0.359551 0.361746 0.371085 0.375623 0.376777 0.380985 0.388757 0.395940 0.400079 0.408266 0.409726 0.412126 0.417364 0.422757 0.431996 0.437355 0.442089 0.443412 0.447981 0.451961 0.460927 0.475593 0.481624 0.493975 0.501001 0.504410 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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 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 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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|41 H 1S|2S|42 H 1S|2S 1.13224 0.85954 0.93674 0.90834 1.16840 1.13242 1.17107 0.42492 0.36567 0.40397 1.13250 0.85921 0.96809 0.86898 1.21766 1.11552 1.04972 0.39878 0.39715 0.28789 1.15917 0.83110 0.82434 0.72718 0.97391 1.09088 1.04694 0.15230 0.34307 0.24730 1.17433 0.81412 0.71771 0.61956 0.86981 0.88679 0.85643 0.07462 0.15680 0.05714 1.17432 0.81394 0.74508 0.40555 0.88276 0.86580 0.85818 -0.17878 0.02561 0.03846 1.17445 0.81370 0.76319 0.41332 0.91412 0.77762 0.82971 0.06692 0.11581 0.09285 1.17430 0.81383 0.74005 0.53506 0.88096 0.87181 0.86080 0.01691 0.05404 0.06521 1.17445 0.81383 0.75883 0.43681 0.90476 0.82994 0.82018 -0.09130 -0.05964 0.01210 1.17438 0.81398 0.75221 0.55751 0.93244 0.84406 0.83981 0.18851 0.12296 0.15672 1.17425 0.81430 0.72391 0.71199 0.85551 0.92290 0.92741 0.13388 0.21841 0.23649 1.17427 0.81431 0.72483 0.68884 0.92165 0.91726 0.85913 0.22037 0.21637 0.13288 1.17436 0.81401 0.74850 0.55250 0.90217 0.86833 0.85386 0.10126 0.23804 0.23494 1.17452 0.81388 0.78330 0.28321 0.88412 0.78295 0.82176 0.09731 0.14132 0.07892 1.17419 0.81427 0.72566 0.72522 0.93294 0.90065 0.89811 0.19896 0.21130 0.20725 1.17424 0.81420 0.72643 0.69693 0.77836 0.95017 0.93457 0.06564 0.24110 0.12887 1.17442 0.81401 0.75786 0.39259 0.83768 0.89305 0.84573 0.02387 -0.21039 -0.01483 1.17439 0.81403 0.75163 0.55765 0.85352 0.89713 0.86195 0.20456 0.15302 0.10770 1.17439 0.81407 0.75107 0.55509 0.84311 0.90503 0.86424 0.16213 0.20710 0.17004 1.17442 0.81414 0.75562 0.52100 0.83481 0.90606 0.86182 0.09668 0.14589 0.11615 1.17442 0.81416 0.75558 0.52015 0.84532 0.89982 0.85737 0.18670 0.08167 0.08542 1.17442 0.81418 0.75518 0.52908 0.84438 0.88602 0.87194 0.16713 0.02203 0.18105 0.51717 0.30469 0.51741 0.24351 0.51095 0.27832 0.51077 0.26783 0.50996 0.25722 0.51145 0.26557 0.51054 0.27173 0.50884 0.26262 0.51678 0.25000 0.50556 0.25209 0.50388 0.23664 0.51461 0.28145 0.50163 0.23144 0.51358 0.26337 0.47662 0.15179 0.47625 0.15287 0.51441 0.23788 0.51624 0.25312 0.51629 0.25969 0.51638 0.25966 0.51608 0.25697 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.503298 -0.295501 -0.396174 -0.227307 0.369055 0.038307 -0.012951 0.400040 -0.382582 -0.719046 -0.669904 -0.487978 0.138720 -0.788543 -0.510508 0.486016 -0.375583 -0.446270 -0.226591 -0.220604 -0.245409 0.178145 0.239086 0.210725 0.221399 0.232815 0.222975 0.217721 0.228534 0.233224 0.242340 0.259480 0.203941 0.266934 0.223050 0.371588 0.370875 0.247709 0.230642 0.224012 0.223965 0.226952 0.00000 -1.48710907e+00 -6.24427202e-01 1.52462193e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7799 -1.5871 3.8752 5.6412 -109.7382 -116.9529 -129.8165 -3.1881 2.0773 -1.1628 9.0977 1.8830 -10.9807 -3.1881 2.0773 -1.1628 -26.4086 -32.5289 33.2173 15.9703 -29.9358 46.0852 9.0130 -2.6839 -1.1094 21.6604 -7929.4368 -1100.3156 -2349.6812 307.0953 -415.5755 431.4122 380.1968 -455.9058 413.2024 -1427.3986 -1622.6596 -537.0384 84.7894 -150.8589 156.7580 0 -902.5483787 8.607E-9 1.204E-5 6.7639089,1.3999563,-8.1638652,-2.3702424,1.544451,-0.8645415 C01 [X(C18H21N1O2)] -1.4871091 -0.6244272 1.5246219 @ -0.000019621 0.000005269 -0.000005247 0.000000574 0.000009267 -0.000009268 -0.000024895 -0.000014392 -0.000002307 -0.000011205 -0.000023350 0.000007363 -0.000056140 0.000025733 -0.000003859 0.000053313 -0.000015743 -0.000009338 -0.000008540 -0.000015103 0.000019747 -0.000037097 0.000014810 -0.000000361 0.000004400 -0.000032514 0.000022868 0.000015387 0.000010713 0.000017495 0.000010960 -0.000002310 0.000013703 0.000027472 0.000002653 -0.000013599 0.000013150 0.000010655 -0.000013418 0.000015989 0.000000879 -0.000005159 0.000010897 0.000004099 -0.000013716 -0.000002178 0.000014044 0.000006585 -0.000002544 0.000001373 -0.000011537 0.000000428 -0.000000212 -0.000001126 0.000008892 0.000002695 0.000007245 0.000003220 -0.000001711 -0.000005418 0.000000541 0.000003035 -0.000000403 0.000006606 0.000008379 -0.000001941 -0.000002559 0.000001109 -0.000001429 -0.000000492 -0.000010969 -0.000006654 -0.000005346 -0.000008292 -0.000001620 -0.000003057 -0.000008786 -0.000002086 -0.000000561 -0.000005098 0.000001646 -0.000003203 -0.000014582 -0.000002371 -0.000002238 -0.000005604 0.000001878 -0.000006424 0.000000709 0.000003805 -0.000005957 0.000005097 0.000004273 -0.000002395 0.000006841 0.000003118 -0.000007281 0.000005916 0.000002881 -0.000001307 0.000004392 0.000004319 0.000001846 0.000001773 -0.000005119 0.000007756 0.000006003 0.000006917 0.000014414 -0.000000927 -0.000000793 -0.000000428 0.000002714 0.000001950 0.000003369 0.000003818 -0.000004756 -0.000002365 0.000002384 0.000000419 0.000004510 0.000002893 -0.000003915 0.000002107 0.000002337 -0.000000770 262.19809999999984 AuxInfo=1/0/N:10,11,14,21,19,20,17,18,12,9,15,4,8,16,5,7,6,13,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:42OO1NCC3C3C3C3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s4;s4;s8s9;s2s3s7;s8;s3;s15;s16;s16;s17;s18;s19s20;s4;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s3;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000019777 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:10,11,14,21,19,20,17,18,12,9,15,4,8,16,5,7,6,13,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:42OO1NCC3C3C3C3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s4;s4;s8s9;s2s3s7;s8;s3;s15;s16;s16;s17;s18;s19s20;s4;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s3;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20179.inp" -scrdir="/scratch/" chk=000019777-Freq.chk nprocshared=4 mem=3GB #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 000019777 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000053 0.081681 0.026762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.480191e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.9295643320 252 588 252 76 76 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 0 262.19809999999984 AuxInfo=1/0/N:10,11,14,21,19,20,17,18,12,9,15,4,8,16,5,7,6,13,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:42OO1NCC3C3C3C3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s4;s4;s8s9;s2s3s7;s8;s3;s15;s16;s16;s17;s18;s19s20;s4;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s3;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.191227 0.000000 2.609010 2.314193 0.000000 2.879309 6.299004 5.329770 0.000000 2.441829 4.950810 4.388938 1.535532 0.000000 1.420118 3.740218 2.968805 2.570175 1.423431 0.000000 2.442043 2.445698 2.486938 3.911446 2.517033 1.430465 0.000000 3.743579 2.909464 3.776326 4.421393 2.886916 2.452278 1.438157 0.000000 3.710914 5.149523 5.183556 2.583096 1.410042 2.414795 2.857394 2.471875 0.000000 4.357228 7.477080 6.759038 1.546126 2.578776 3.877255 5.074355 5.264457 2.969578 0.000000 3.296055 6.877219 5.632794 1.558705 2.545312 3.271275 4.560483 5.145949 3.503128 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1.105325 2.777298 4.242290 6.823562 6.705675 8.707923 9.339619 9.136473 10.412937 10.036194 11.215123 11.045414 3.073706 2.211160 0.000000 4.919744 8.379421 7.452325 2.186208 3.522348 4.703205 5.996441 6.308769 4.061325 1.104868 2.797697 5.461729 7.286706 7.783036 8.830099 9.430702 9.402538 10.323668 10.263376 11.117618 11.093083 2.421572 3.681229 1.779482 0.000000 4.641816 7.405523 6.912465 2.206898 2.811378 4.049321 5.108679 5.189104 2.984456 1.104345 3.520711 4.264246 6.471253 6.576065 8.321352 9.168086 9.235957 10.171662 10.280394 11.132853 11.186638 2.522082 2.594797 1.791284 1.790804 0.000000 2.749518 6.347769 4.881594 2.228601 2.783110 3.009394 4.217576 5.013889 3.887374 3.525403 1.105486 4.848068 5.117075 6.418110 6.139672 6.287911 5.962339 7.200290 6.622264 7.759933 7.500994 2.583171 4.316312 3.809052 3.815379 4.397893 0.000000 4.034657 7.866957 6.467315 2.208901 3.509217 4.234664 5.582609 6.218387 4.469242 2.785776 1.105774 5.722758 6.641183 7.695978 7.741704 7.954232 7.711486 8.770363 8.323895 9.317645 9.113250 2.502354 4.502913 3.096528 2.583364 3.817972 1.792924 0.000000 4.047984 7.152419 6.147808 2.193566 2.831413 3.716762 4.816510 5.137178 3.377363 2.791916 1.104957 4.504316 6.035514 6.520152 7.512888 7.768330 7.317269 8.800986 7.987550 9.370153 9.001085 3.098585 3.376280 2.568362 3.168060 3.800281 1.779928 1.789448 0.000000 5.294292 4.975415 5.894115 4.747630 3.436842 3.874358 3.443866 2.164333 2.166623 4.986748 5.529920 1.095317 4.713556 2.662028 7.186377 8.122850 7.873982 9.480602 9.034108 10.468295 10.272937 5.512541 2.480855 4.684122 6.088334 4.807357 5.778837 6.540079 5.198384 0.000000 5.256381 2.473470 4.169080 6.451304 4.949095 4.249705 2.908541 2.186850 4.532681 7.382805 6.913409 3.297645 2.935844 1.102842 4.947861 5.797651 5.520941 7.180093 6.712931 8.136000 7.938116 6.920121 5.418787 7.354204 8.417254 7.364732 6.567314 8.010340 6.802106 3.508665 0.000000 5.352346 2.451746 4.446867 6.458405 4.939013 4.300295 2.982551 2.178584 4.464706 7.227259 7.282720 3.213750 3.076492 1.102574 5.236246 6.426496 6.507080 7.718154 7.831197 8.866550 8.920597 6.780863 5.320648 7.334498 8.274927 6.953077 7.084308 8.338805 7.315193 3.376346 1.750373 0.000000 5.886428 3.806174 5.453424 6.337824 4.834246 4.604756 3.497183 2.157713 3.958009 6.916187 7.012247 2.551482 4.110873 1.104700 6.432116 7.403569 7.168771 8.784058 8.367051 9.790287 9.609977 6.935106 4.595585 6.750289 8.011646 6.740946 6.947975 8.097013 6.775682 2.232751 1.799151 1.800668 0.000000 4.662554 2.284633 2.066731 7.353931 6.292083 4.888729 4.016004 4.940535 6.870772 8.738453 7.669402 6.302056 2.504848 4.931293 1.106765 2.183591 2.977036 3.190790 4.272094 4.426055 4.865863 7.197380 7.965123 9.196224 9.475457 8.804554 6.888743 8.518957 8.114112 7.088213 4.447194 4.713717 6.010244 0.000000 4.182367 3.430480 2.125549 7.032743 6.259592 4.857197 4.436438 5.656084 7.126994 8.438980 7.385473 6.870537 3.135053 6.026479 1.109135 2.165682 3.456438 2.634867 4.620339 4.044757 4.859728 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8.885019 8.631497 5.496826 7.285089 6.669447 6.911855 4.571180 5.702829 6.196696 2.996068 3.807348 3.059584 5.251962 0.000000 5.780495 5.512707 3.986398 8.627286 8.082083 6.716944 6.470604 7.732396 9.077412 10.116318 8.645499 8.920685 5.211787 8.091587 2.755778 2.178160 3.436021 1.097607 3.917612 2.178239 3.442437 8.163640 10.120433 10.758005 10.552426 10.339608 7.697005 9.174452 9.331051 9.871649 7.644282 7.952789 9.181872 3.371951 2.377267 4.169906 6.372037 4.338628 0.000000 6.357027 6.229656 5.027484 8.444830 7.855365 6.814170 6.533838 7.383971 8.546801 9.925359 7.766298 8.328230 5.804659 7.657915 4.733854 3.449280 2.175980 3.916154 1.096147 3.438099 2.180077 8.566530 9.444151 10.097565 10.444764 10.525136 6.708948 8.401117 7.920999 9.089401 6.839064 8.138465 8.452509 5.064770 5.587348 5.106632 6.958208 2.509906 5.013755 0.000000 7.352300 7.421843 5.804331 10.015480 9.622826 8.345946 8.204771 9.436315 10.651073 11.549983 9.665218 10.561052 7.060904 9.799659 4.732383 3.450573 3.918929 2.178299 3.439111 1.096076 2.179443 9.637767 11.649430 12.100584 11.894163 11.964281 8.604855 10.083244 10.263968 11.502533 9.183500 9.846526 10.833965 5.293936 4.725251 5.837960 7.835978 5.015062 2.504559 4.346555 0.000000 7.594725 7.709380 6.204417 9.944712 9.536378 8.393589 8.238479 9.304204 10.437163 11.474140 9.290444 10.324453 7.297578 9.632271 5.468435 3.943170 3.445013 3.444231 2.183475 2.181418 1.095864 9.818666 11.369574 11.819475 11.853473 12.052859 8.186591 9.745868 9.658768 11.183529 8.868271 9.931097 10.541124 5.939280 5.934953 6.207599 8.089211 4.352582 4.348415 2.514322 2.513765 0.000000 C18H21NO2 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 0 262.19809999999984 AuxInfo=1/0/N:10,11,14,21,19,20,17,18,12,9,15,4,8,16,5,7,6,13,3,1,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:42OO1NCC3C3C3C3C3CCC3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s6;s7;s5;s4;s4;s8s9;s2s3s7;s8;s3;s15;s16;s16;s17;s18;s19s20;s4;s9;s10;s10;s10;s11;s11;s11;s12;s14;s14;s14;s15;s15;s3;s1;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4897006 0.1541748 0.1295658 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= 14196 NPrTT= 72135 LenC2= 12165 LenP2D= 38055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.68D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 244 244 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -902.125123317374 -902.055271074268 0.069852243106 -902.320627784992 -0.265356710725 -901.725789963242 0.594837821750 -902.508980693149 -0.783190729907 -902.539668575436 -0.030687882287 -902.547981074231 -0.008312498795 -902.548279352173 -0.000298277942 -902.548336424715 -0.000057072542 -902.548284244056 0.000052180658 -902.548288752496 -0.000004508439 -902.548285322572 0.000003429924 -902.548289773789 -0.000004451217 -902.548290022965 -0.000000249176 -902.548290027650 -0.000000004685 -902.548290027899 -0.000000000249 -902.548290027955 -0.000000000056 -902.548290027963 -0.000000000009 -902.548290028 18 8.979049296122e+02 -5.264962370864e+03 1.882579586892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212590 IEndB= 212590 NGot= 402653184 MDV= 402520991 LenX= 402520991 LenY= 402457046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 4.27D+02 8.36D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.69D+02 2.37D+00. 126 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 4.34D-01 4.32D-02. 126 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.24D-04 1.02D-03. 79 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.20D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.31D-12 9.82D-08. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 1.27D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 591 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.229 -15.996 209.282 -15.902 6.059 159.415 430.763 -44.450 401.317 -51.670 24.165 305.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5006.900S 2017-04-27T08:52:12.000+02:00 -18.81119 -18.71478 -14.00400 -9.99050 -9.97916 -9.93576 -9.92422 -9.92229 -9.92131 -9.92128 -9.91113 -9.91089 -9.90313 -9.90234 -9.90181 -9.90151 -9.90125 -9.90038 -9.89972 -9.89839 -9.87275 -0.98775 -0.92879 -0.82665 -0.78795 -0.77045 -0.74617 -0.69800 -0.68849 -0.68058 -0.66926 -0.63356 -0.62594 -0.61085 -0.57227 -0.56255 -0.54269 -0.53671 -0.52014 -0.51862 -0.48068 -0.46705 -0.45368 -0.44235 -0.43008 -0.41150 -0.40903 -0.40298 -0.39645 -0.38807 -0.38192 -0.37486 -0.36795 -0.36730 -0.35746 -0.35148 -0.34924 -0.34488 -0.34082 -0.33125 -0.32586 -0.32012 -0.31651 -0.31458 -0.30796 -0.30150 -0.29739 -0.29539 -0.29361 -0.28753 -0.22231 -0.22102 -0.21976 -0.20427 -0.19924 -0.18597 -0.06284 -0.03470 -0.03271 -0.03217 0.01217 0.01922 0.07441 0.09158 0.09618 0.09779 0.10187 0.10679 0.10882 0.11432 0.11579 0.12568 0.12979 0.13417 0.13495 0.14456 0.14831 0.15324 0.15653 0.16082 0.16477 0.16734 0.16840 0.17216 0.17849 0.18651 0.18906 0.19311 0.19397 0.20152 0.20912 0.21747 0.22623 0.23147 0.23798 0.24270 0.25019 0.25409 0.25912 0.26426 0.27393 0.28110 0.28410 0.29186 0.29646 0.30241 0.30656 0.31396 0.32363 0.32613 0.33165 0.33540 0.34302 0.34748 0.35242 0.35508 0.35956 0.36176 0.37111 0.37565 0.37681 0.38100 0.38875 0.39595 0.40009 0.40827 0.40974 0.41213 0.41739 0.42278 0.43201 0.43737 0.44216 0.44342 0.44808 0.45198 0.46095 0.47562 0.48165 0.49400 0.50102 0.50445 0.50625 0.52337 0.53253 0.55510 0.56690 0.58315 0.59934 0.60591 0.60861 0.62248 0.62989 0.64498 0.64987 0.66481 0.67214 0.70479 0.71553 0.72298 0.74369 0.75800 0.77098 0.78557 0.81002 0.83864 0.85943 0.86890 0.89240 0.90267 0.91152 0.91821 0.93276 0.94190 0.94583 0.95618 0.97086 0.98896 0.99755 1.00731 1.02422 1.03288 1.05075 1.05633 1.08132 1.09583 1.09721 1.09996 1.11789 1.12550 1.12953 1.13886 1.14420 1.17174 1.17490 1.18649 1.20102 1.22134 1.23600 1.27499 1.27731 1.28021 1.32008 1.34765 1.38070 1.38801 1.45063 1.48280 1.49963 1.71439 1.75686 22.29775 22.32767 22.53537 22.54289 22.55692 22.56040 22.60093 22.61238 22.62219 22.62821 22.64831 22.66443 22.67118 22.68883 22.70389 22.71634 22.78061 22.80426 31.52726 41.50815 41.59112 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 N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.503456 -0.295546 -0.396206 -0.227362 0.369112 0.038843 -0.013209 0.400069 -0.382652 -0.718992 -0.669869 -0.487844 0.138677 -0.788543 -0.510704 0.486241 -0.375655 -0.446256 -0.226599 -0.220635 -0.245396 0.178132 0.239093 0.210704 0.221389 0.232811 0.222927 0.217723 0.228514 0.233170 0.242312 0.259500 0.203946 0.266963 0.223081 0.371618 0.370871 0.247664 0.230618 0.224019 0.223977 0.226952 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 O O N C C C C C C C C C C C C C C C C C C -0.132585 -0.295546 -0.024588 -0.049230 0.369112 0.038843 -0.013209 0.400069 -0.143559 -0.054089 -0.000705 -0.254673 0.138677 -0.082785 -0.020660 0.486241 -0.127991 -0.215638 -0.002580 0.003342 -0.018444 0.00000 -1.09046518e+00 -1.93332756e+00 7.06113581e-03 2.67228834e+02 -1.59957948e+01 2.09282147e+02 -1.59021612e+01 6.05868319e+00 1.59414683e+02 -7.2439 -4.6770 -0.6882 -0.0008 -0.0005 -0.0004 12.2370 24.5255 26.6430 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 11.1124 24.5163 26.6307 33.0893 56.6751 82.3102 97.1487 125.3785 182.0811 187.6060 201.7539 212.6550 223.1619 233.2499 259.5196 261.9572 276.1945 298.5721 324.0507 336.9912 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