Gaussian 09 GINC-KIMIK2025 CBGUSER 000200430 EM64L-G09RevD.01 5-Nov-2017 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 244.2059999999999 2 1 AuxInfo=1/0/N:19,20,9,10,5,6,15,17,16,18,3,4,11,13,12,14,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46NNCCCCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s5;s6;s1;s2;s1;s2;s7s11;s8s12;s7s13;s8s14;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25405.inp" -scrdir="/scratch/" chk=000200430.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 000200430 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 3 11 13 4 12 14 5 21 22 6 23 24 9 25 26 10 27 28 8 15 17 16 18 19 29 30 20 31 32 15 33 16 34 17 35 18 36 37 38 39 40 41 42 43 44 45 46 1.5032 1.3766 1.3766 1.5032 1.3766 1.3766 1.5336 1.119 1.119 1.5336 1.119 1.119 1.5401 1.1092 1.1091 1.5401 1.1092 1.1091 1.4842 1.404 1.4039 1.4039 1.404 1.5233 1.1096 1.1096 1.5233 1.1096 1.1096 1.3976 1.1093 1.3976 1.1092 1.3976 1.1092 1.3976 1.1093 1.1008 1.1008 1.1008 1.1008 1.102 1.0969 1.0969 1.102 1.0969 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 11 4 4 12 1 1 1 5 5 21 2 2 2 6 6 23 3 3 3 9 9 25 4 4 4 10 10 27 8 8 15 7 7 16 5 5 5 19 19 29 6 6 6 20 20 31 1 1 15 2 2 16 1 1 17 2 2 18 7 7 11 8 8 12 7 7 13 8 8 14 9 9 9 41 41 42 10 10 10 44 44 45 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 13 13 12 14 14 5 21 22 21 22 22 6 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 15 17 17 16 18 18 19 29 30 29 30 30 20 31 32 31 32 32 15 33 33 16 34 34 17 35 35 18 36 36 11 37 37 12 38 38 13 39 39 14 40 40 41 42 43 42 43 43 44 45 46 45 46 46 120.0233 120.0174 119.9383 120.0179 120.0229 119.9382 110.5727 109.5649 109.5699 110.7339 110.7332 105.5422 110.5726 109.5655 109.5697 110.7334 110.7335 105.5422 110.0458 111.2232 111.2213 109.0773 109.0767 106.0895 110.0457 111.2229 111.2215 109.0773 109.0767 106.0897 120.6423 120.698 118.6596 120.6981 120.6423 118.6596 110.888 110.4825 110.4807 109.4235 109.4247 106.0183 110.888 110.4826 110.4807 109.4235 109.4246 106.0182 120.6743 118.389 120.9367 120.6772 118.3826 120.9402 120.6772 118.3826 120.9402 120.6743 118.3887 120.937 120.0247 121.09 118.8841 120.0216 121.0867 118.8908 120.0214 121.0867 118.8909 120.0247 121.09 118.8841 110.8048 112.6711 112.6702 106.2984 106.2983 107.6898 110.8048 112.6712 112.6701 106.2984 106.2984 107.6898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 11 11 11 13 13 13 3 3 13 13 3 3 11 11 12 12 12 14 14 14 4 4 14 14 4 4 12 12 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 15 15 17 17 8 8 17 17 8 8 15 15 7 7 18 18 7 7 16 16 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 33 33 2 2 34 34 1 1 35 35 2 2 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 3 3 3 3 3 3 11 11 11 11 13 13 13 13 4 4 4 4 4 4 12 12 12 12 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 21 22 5 21 22 15 33 15 33 17 35 17 35 6 23 24 6 23 24 16 34 16 34 18 36 18 36 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 19 29 30 19 29 30 19 29 30 20 31 32 20 31 32 20 31 32 16 18 16 18 11 37 11 37 13 39 13 39 12 38 12 38 14 40 14 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 7 37 7 37 8 38 8 38 7 39 7 39 8 40 8 40 89.2926 -148.3835 -33.0338 -89.0381 33.2859 148.6355 -178.9232 1.1253 -0.5913 179.4573 179.1352 -0.9377 0.8031 -179.2697 -89.0532 33.2704 148.6202 89.2771 -148.3992 -33.0494 179.1349 -0.9381 0.8031 -179.2699 -178.9229 1.1258 -0.5912 179.4575 -179.9985 59.0087 -59.0076 58.3646 -62.6282 179.3554 -58.3556 -179.3484 62.6352 -179.9975 59.0099 -59.0066 58.3651 -62.6274 179.3561 -58.3549 -179.3475 62.636 -179.9645 -58.4636 58.5344 -57.6933 63.8077 -179.1944 57.7669 179.2679 -63.7342 -179.9644 -58.4635 58.5344 -57.6936 63.8074 -179.1947 57.7669 179.2678 -63.7343 -69.6094 110.3155 110.4657 -69.6094 -179.625 -0.0216 0.3014 179.9048 179.8326 -0.5277 -0.0937 179.5459 179.8327 -0.5277 -0.0936 179.5459 -179.6251 -0.0216 0.3013 179.9047 -179.9889 -61.0373 61.0603 57.8904 176.842 -61.0605 -57.8697 61.0819 -176.8206 -179.9886 -61.037 61.0605 57.8905 176.8422 -61.0604 -57.8694 61.0823 -176.8203 0.0367 -179.5754 179.9869 0.3748 -0.4596 179.893 179.6152 -0.0322 -0.4596 179.8929 179.6152 -0.0324 0.0367 -179.5754 179.9868 0.3746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 11372 LenP2D= 35358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.35D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00217 0.00236 0.00311 0.00321 0.00327 0.00442 0.00458 0.00639 0.01335 0.01341 0.01640 0.01706 0.01823 0.02012 0.02015 0.02049 0.02052 0.02068 0.02072 0.02073 0.02085 0.02087 0.02088 0.02167 0.02703 0.03032 0.03604 0.03623 0.03664 0.03683 0.04006 0.04091 0.04104 0.04836 0.04844 0.04846 0.04969 0.05229 0.05403 0.05476 0.05634 0.05641 0.07803 0.07925 0.08089 0.08143 0.08563 0.09278 0.11691 0.11822 0.11907 0.12063 0.12513 0.12701 0.13397 0.14912 0.15580 0.15870 0.15988 0.15992 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16040 0.16233 0.19653 0.20558 0.21691 0.21814 0.21887 0.21889 0.21977 0.22000 0.22127 0.22570 0.22967 0.23295 0.23991 0.24583 0.24966 0.25035 0.25426 0.28174 0.28511 0.29091 0.29662 0.30055 0.31273 0.31631 0.31661 0.31663 0.31935 0.32043 0.32629 0.32638 0.32638 0.32641 0.32670 0.32679 0.32681 0.32687 0.32690 0.32697 0.32716 0.33075 0.33320 0.33459 0.33590 0.33597 0.33602 0.33634 0.33940 0.34017 0.34026 0.34027 0.34521 0.41745 0.41763 0.42410 0.42861 0.44140 0.45237 0.46014 0.46562 0.47871 0.48274 0.48772 0.49328 RFO step: Lambda=-4.07420437D-09. 1 2 0.00092136 0.00000058 0.00000031 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.85961 2.59707 2.59782 2.85961 2.59781 2.59708 2.92402 2.08629 2.08549 2.92402 2.08628 2.08549 2.92976 2.09415 2.09355 2.92975 2.09414 2.09355 2.81758 2.68801 2.68839 2.68839 2.68801 2.91763 2.09372 2.09359 2.91762 2.09372 2.09359 2.64743 2.06366 2.64642 2.06376 2.64641 2.06376 2.64742 2.06366 2.06553 2.06545 2.06545 2.06554 2.08492 2.08844 2.08833 2.08492 2.08844 2.08833 2.09606 2.08988 2.09603 2.08993 2.09602 2.09603 1.95378 1.87421 1.87500 1.93498 1.93537 1.88759 1.95379 1.87421 1.87499 1.93497 1.93537 1.88759 1.92930 1.91949 1.91987 1.90993 1.91078 1.87361 1.92930 1.91948 1.91987 1.90994 1.91077 1.87361 2.11712 2.11817 2.04788 2.11818 2.11711 2.04788 1.94661 1.91408 1.91422 1.91188 1.91182 1.86336 1.94663 1.91409 1.91422 1.91185 1.91183 1.86336 2.11069 2.03761 2.13480 2.11089 2.03706 2.13524 2.11089 2.03705 2.13525 2.11069 2.03761 2.13480 2.10040 2.12502 2.05712 2.10040 2.12492 2.05757 2.10040 2.12492 2.05757 2.10040 2.12501 2.05712 1.92608 1.94680 1.94645 1.87701 1.87727 1.88738 1.92607 1.94682 1.94644 1.87700 1.87726 1.88738 1.60029 -2.55525 -0.52837 -1.48855 0.63909 2.66597 -3.09983 0.05583 -0.01117 -3.13870 3.10234 -0.04133 0.01349 -3.13017 -1.48880 0.63885 2.66572 1.60007 -2.55547 -0.52860 3.10236 -0.04130 0.01349 -3.13016 -3.09986 0.05582 -0.01118 -3.13869 3.13883 1.02792 -1.03215 1.04640 -1.06450 -3.12457 -1.05066 3.12162 1.06154 3.13902 1.02811 -1.03196 1.04659 -1.06432 -3.12439 -1.05047 3.12180 1.06173 -3.13585 -1.01479 1.02624 -1.01928 1.10179 -3.14037 1.02973 -3.13239 -1.09136 -3.13568 -1.01463 1.02639 -1.01911 1.10194 -3.14022 1.02990 -3.13223 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0.00017 0.00017 0.00016 0.00017 0.00017 0.00016 0.00027 0.00024 0.00030 0.00027 0.00006 0.00005 0.00003 0.00003 -0.00007 -0.00004 -0.00004 -0.00001 -0.00006 -0.00004 -0.00004 -0.00001 0.00006 0.00005 0.00004 0.00003 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00007 -0.00004 -0.00005 -0.00002 -0.00003 0.00005 0.00004 0.00002 0.00002 -0.00004 -0.00005 0.00014 0.00017 0.00015 0.00020 0.00023 0.00022 0.00002 0.00001 -0.00004 -0.00005 -0.00001 -0.00003 0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00006 -0.00005 -0.00005 -0.00006 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00009 -0.00007 -0.00008 -0.00009 -0.00007 -0.00007 0.00009 0.00010 0.00010 0.00011 0.00011 0.00012 0.00009 0.00010 0.00010 0.00008 0.00009 0.00009 0.00009 0.00010 0.00010 0.00007 0.00008 0.00009 -0.00007 -0.00006 -0.00007 -0.00006 -0.00006 -0.00009 -0.00006 -0.00009 0.00006 0.00000 0.00006 0.00000 0.00007 0.00001 0.00006 0.00000 -0.00006 -0.00009 -0.00005 -0.00008 -0.00023 -0.00023 -0.00022 -0.00023 -0.00023 -0.00021 -0.00022 -0.00022 -0.00021 -0.00021 -0.00021 -0.00019 -0.00020 -0.00021 -0.00019 -0.00020 -0.00020 -0.00019 0.00000 0.00003 0.00002 0.00005 -0.00002 0.00004 -0.00001 0.00005 -0.00001 0.00005 0.00000 0.00005 0.00000 0.00003 0.00002 0.00005 0.00002 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 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 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00070 0.00073 0.00071 0.00063 0.00065 0.00063 -0.00007 -0.00008 0.00001 0.00000 0.00007 0.00003 -0.00001 -0.00004 0.00081 0.00083 0.00081 0.00087 0.00090 0.00088 0.00006 0.00003 -0.00001 -0.00004 -0.00006 -0.00008 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00008 -0.00005 -0.00006 -0.00006 -0.00004 -0.00005 0.00028 0.00028 0.00028 0.00028 0.00028 0.00028 0.00027 0.00027 0.00027 0.00025 0.00026 0.00026 0.00026 0.00026 0.00027 0.00024 0.00025 0.00025 0.00020 0.00018 0.00023 0.00021 0.00000 -0.00004 -0.00002 -0.00006 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00017 -0.00017 -0.00016 -0.00017 -0.00017 -0.00015 -0.00016 -0.00016 -0.00014 -0.00015 -0.00015 -0.00013 -0.00015 -0.00015 -0.00013 -0.00014 -0.00014 -0.00013 0.00001 0.00004 0.00002 0.00006 -0.00001 0.00002 0.00003 0.00006 0.00000 0.00003 0.00003 0.00006 0.00000 0.00004 0.00003 0.00006 2.85963 2.59706 2.59783 2.85963 2.59782 2.59706 2.92401 2.08630 2.08549 2.92401 2.08630 2.08549 2.92975 2.09414 2.09354 2.92975 2.09414 2.09354 2.81755 2.68800 2.68841 2.68841 2.68801 2.91763 2.09372 2.09358 2.91762 2.09373 2.09358 2.64743 2.06367 2.64641 2.06377 2.64640 2.06377 2.64743 2.06367 2.06553 2.06546 2.06546 2.06554 2.08492 2.08844 2.08833 2.08492 2.08844 2.08833 2.09608 2.08988 2.09603 2.08991 2.09605 2.09603 1.95380 1.87423 1.87497 1.93498 1.93537 1.88758 1.95382 1.87422 1.87496 1.93498 1.93537 1.88757 1.92930 1.91951 1.91987 1.90991 1.91079 1.87360 1.92929 1.91950 1.91987 1.90991 1.91079 1.87360 2.11713 2.11818 2.04785 2.11819 2.11712 2.04785 1.94662 1.91407 1.91424 1.91188 1.91180 1.86336 1.94664 1.91408 1.91423 1.91186 1.91181 1.86336 2.11070 2.03762 2.13478 2.11088 2.03706 2.13524 2.11088 2.03706 2.13524 2.11070 2.03762 2.13478 2.10041 2.12502 2.05711 2.10042 2.12491 2.05756 2.10042 2.12491 2.05756 2.10041 2.12501 2.05711 1.92608 1.94682 1.94645 1.87700 1.87725 1.88738 1.92607 1.94684 1.94645 1.87699 1.87725 1.88738 1.60099 -2.55452 -0.52766 -1.48793 0.63975 2.66660 -3.09989 0.05574 -0.01116 -3.13871 3.10240 -0.04129 0.01348 -3.13021 -1.48799 0.63969 2.66653 1.60094 -2.55456 -0.52772 3.10242 -0.04127 0.01348 -3.13020 -3.09991 0.05574 -0.01117 -3.13870 3.13882 1.02794 -1.03214 1.04635 -1.06453 -3.12461 -1.05070 3.12161 1.06153 3.13898 1.02810 -1.03198 1.04651 -1.06437 -3.12445 -1.05053 3.12177 1.06169 -3.13558 -1.01451 1.02652 -1.01900 1.10207 -3.14009 1.03000 -3.13211 -1.09109 -3.13543 -1.01437 1.02666 -1.01885 1.10221 -3.13995 1.03015 -3.13198 -1.09095 -0.56617 2.56774 2.58310 -0.56617 -3.12656 -0.02456 0.00765 3.10964 3.12881 -0.03954 -0.00539 3.10944 3.12882 -0.03954 -0.00539 3.10944 -3.12657 -0.02457 0.00764 3.10964 -3.13937 -1.05401 1.05838 1.02147 3.10683 -1.06397 -1.01687 1.06848 -3.10231 -3.13940 -1.05404 1.05835 1.02144 3.10679 -1.06399 -1.01690 1.06846 -3.10233 0.00045 -3.10306 3.12720 0.02369 -0.00508 -3.12092 3.13873 0.02289 -0.00508 -3.12092 3.13874 0.02289 0.00046 -3.10305 3.12719 0.02369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.004059 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.998662e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 19 19 20 20 20 3 11 13 4 12 14 5 21 22 6 23 24 9 25 26 10 27 28 8 15 17 16 18 19 29 30 20 31 32 15 33 16 34 17 35 18 36 37 38 39 40 41 42 43 44 45 46 1.5132 1.3743 1.3747 1.5132 1.3747 1.3743 1.5473 1.104 1.1036 1.5473 1.104 1.1036 1.5504 1.1082 1.1079 1.5504 1.1082 1.1079 1.491 1.4224 1.4226 1.4226 1.4224 1.5439 1.1079 1.1079 1.5439 1.108 1.1079 1.401 1.092 1.4004 1.0921 1.4004 1.0921 1.401 1.092 1.093 1.093 1.093 1.093 1.1033 1.1052 1.1051 1.1033 1.1052 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 3 3 11 4 4 12 1 1 1 5 5 21 2 2 2 6 6 23 3 3 3 9 9 25 4 4 4 10 10 27 8 8 15 7 7 16 5 5 5 19 19 29 6 6 6 20 20 31 1 1 15 2 2 16 1 1 17 2 2 18 7 7 11 8 8 12 7 7 13 8 8 14 9 9 9 41 41 42 10 10 10 44 44 45 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 13 13 12 14 14 5 21 22 21 22 22 6 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 15 17 17 16 18 18 19 29 30 29 30 30 20 31 32 31 32 32 15 33 33 16 34 34 17 35 35 18 36 36 11 37 37 12 38 38 13 39 39 14 40 40 41 42 43 42 43 43 44 45 46 45 46 46 120.0955 119.7413 120.0939 119.7441 120.0929 120.0938 111.9433 107.3844 107.4295 110.866 110.8883 108.1511 111.9441 107.3843 107.4291 110.8659 110.8883 108.1508 110.5409 109.9786 110.0002 109.4311 109.4796 107.3499 110.5408 109.9782 110.0004 109.4317 109.4793 107.3498 121.3019 121.362 117.3347 121.3626 121.3013 117.3347 111.5327 109.6688 109.6769 109.5424 109.5393 106.7626 111.5338 109.6692 109.6766 109.541 109.5396 106.7625 120.9336 116.7464 122.3149 120.9448 116.7148 122.3402 120.9448 116.7144 122.3407 120.9337 116.7462 122.315 120.3441 121.7544 117.8643 120.3438 121.7491 117.89 120.3438 121.749 117.8902 120.3441 121.7542 117.8645 110.3561 111.5433 111.5231 107.5448 107.5595 108.139 110.3557 111.5447 111.523 107.5443 107.5593 108.1387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 11 11 11 13 13 13 3 3 13 13 3 3 11 11 12 12 12 14 14 14 4 4 14 14 4 4 12 12 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 15 15 17 17 8 8 17 17 8 8 15 15 7 7 18 18 7 7 16 16 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 33 33 2 2 34 34 1 1 35 35 2 2 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 3 3 3 3 3 3 11 11 11 11 13 13 13 13 4 4 4 4 4 4 12 12 12 12 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 21 22 5 21 22 15 33 15 33 17 35 17 35 6 23 24 6 23 24 16 34 16 34 18 36 18 36 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 19 29 30 19 29 30 19 29 30 20 31 32 20 31 32 20 31 32 16 18 16 18 11 37 11 37 13 39 13 39 12 38 12 38 14 40 14 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 7 37 7 37 8 38 8 38 7 39 7 39 8 40 8 91.6897 -146.405 -30.2734 -85.2878 36.6174 152.7491 -177.607 3.1986 -0.6402 -179.8345 177.7508 -2.3679 0.7732 -179.3454 -85.302 36.6036 152.7345 91.677 -146.4174 -30.2865 177.752 -2.3661 0.773 -179.3451 -177.6088 3.1981 -0.6405 -179.8336 179.8416 58.8957 -59.1377 59.9544 -60.9915 -179.0249 -60.1986 178.8554 60.822 179.8526 58.9063 -59.127 59.9651 -60.9812 -179.0145 -60.1875 178.8662 60.8329 -179.6712 -58.143 58.7991 -58.4003 63.1279 -179.93 58.9994 -179.4725 -62.5304 -179.6614 -58.134 58.8081 -58.3907 63.1367 -179.9213 59.0092 -179.4635 -62.5214 -32.4511 147.11 147.9878 -32.4512 -179.1388 -1.4054 0.4394 178.1728 179.268 -2.2635 -0.3099 178.1586 179.2679 -2.2635 -0.3099 178.1587 -179.1391 -1.4059 0.439 178.1722 -179.863 -60.3807 60.6493 58.5356 178.0179 -60.9521 -58.2535 61.2288 -177.7412 -179.866 -60.3836 60.647 58.5323 178.0147 -60.9547 -58.2559 61.2265 -177.743 0.0255 -177.7944 179.1742 1.3542 -0.2903 -178.8169 179.8346 1.3079 -0.2906 -178.8172 179.8348 1.3083 0.0261 -177.7937 179.1735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,9,10,5,6,15,17,16,18,3,4,11,13,12,14,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46NNCCCCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s5;s6;s1;s2;s1;s2;s7s11;s8s12;s7s13;s8s14;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.089288 0.000000 1.503204 8.592399 0.000000 8.592399 1.503204 10.095506 0.000000 2.496361 9.230278 1.533628 10.716705 0.000000 9.230270 2.496362 10.716696 1.533630 11.263918 0.000000 2.802584 4.286766 4.305654 5.789853 5.039636 6.475787 0.000000 4.286764 2.802585 5.789851 4.305655 6.475792 5.039633 1.484198 0.000000 3.853937 10.754308 2.518548 12.244785 1.540089 12.789657 6.530786 7.985029 0.000000 10.754301 3.853937 12.244777 2.518548 12.789661 1.540089 7.985026 6.530784 14.318473 0.000000 1.376561 6.507322 2.495045 7.992512 3.301144 8.816956 2.426559 3.789928 4.651915 10.299414 0.000000 6.513555 1.376585 7.993255 2.494998 8.444324 3.298926 3.790336 2.426489 9.981888 4.650349 5.872194 0.000000 1.376585 6.513555 2.494991 7.993254 3.298782 8.444296 2.426488 3.790335 4.650238 9.981862 2.383553 6.039686 0.000000 6.507319 1.376564 7.992507 2.495043 8.816940 3.301002 3.789927 2.426559 10.299398 4.651806 6.033840 2.383555 5.872192 0.000000 2.410673 5.142573 3.787180 6.616654 4.522799 7.497192 1.403957 2.509584 5.958445 8.957819 1.397641 4.525192 2.776629 4.739769 0.000000 5.150572 2.410724 6.617572 3.787195 7.049479 4.522613 2.510253 1.403925 8.586146 5.958315 4.528307 1.397636 4.744366 2.776722 3.225856 0.000000 2.410724 5.150573 3.787191 6.617571 4.522509 7.049446 1.403927 2.510254 5.958230 8.586117 2.776723 4.744366 1.397636 4.528306 2.415111 3.527943 0.000000 5.142571 2.410675 6.616650 3.787177 7.497172 4.522690 2.509585 1.403957 8.957799 5.958357 4.739769 2.776630 4.525191 1.397640 3.525676 2.415110 3.225856 0.000000 5.018941 11.560118 3.874011 13.020306 2.522903 13.501933 7.481548 8.870688 1.523256 15.013723 5.718720 10.662134 5.715665 11.246531 6.932262 9.284672 6.931578 9.958368 0.000000 11.560107 5.018943 13.020293 3.874013 13.501933 2.522904 8.870682 7.481545 15.013715 1.523257 11.246557 5.715835 10.662090 5.718553 9.958400 6.931717 9.284624 6.932119 15.651586 0.000000 2.153702 9.035859 1.119023 10.529044 2.195307 11.060919 4.803094 6.259774 2.764118 12.593676 3.355687 8.553414 2.649279 8.316942 4.525381 7.212407 4.021981 6.926101 4.181611 13.296096 0.000000 2.153782 9.032629 1.119044 10.528750 2.195313 11.276169 4.803230 6.259706 2.764043 12.783387 2.648330 8.465374 3.356587 8.403646 4.021988 7.107304 4.525608 7.033333 4.181934 13.651190 1.782004 0.000000 9.035875 2.153708 10.529062 1.119021 11.060946 2.195301 6.259790 4.803108 12.593705 2.764114 8.316989 2.649228 8.553402 3.355745 6.926152 4.021954 7.212389 4.525429 13.296130 4.181605 11.058826 10.923076 0.000000 9.032623 2.153779 10.528744 1.119044 11.276171 2.195319 6.259703 4.803227 12.783388 2.764041 8.403607 3.356537 8.465406 2.648389 7.033285 4.525568 7.107344 4.022026 13.651196 4.181936 10.923050 10.887816 1.782003 0.000000 2.760318 9.025165 2.194053 10.487126 1.109178 10.893591 4.972962 6.339641 2.172279 12.419655 3.726783 8.217325 3.105177 8.659695 4.738204 6.849306 4.262123 7.379977 2.740643 13.025360 2.569897 3.124654 10.861209 11.114824 0.000000 2.760265 9.021817 2.194003 10.486702 1.109142 11.110822 4.972961 6.339442 2.172245 12.610856 3.108596 8.125994 3.723852 8.742439 4.262545 6.738991 4.737806 7.480056 2.741211 13.385640 3.124595 2.569896 10.723555 11.080252 1.772672 0.000000 9.025169 2.760323 10.487130 2.194052 10.893604 1.109178 6.339648 4.972969 12.419664 2.172280 8.659758 3.105389 8.217271 3.726620 7.380051 4.262282 6.849239 4.738075 13.025373 2.740647 10.861198 11.114834 2.569881 3.124655 10.449904 10.711791 0.000000 9.021789 2.760260 10.486673 2.194005 11.110799 1.109141 6.339421 4.972943 12.610826 2.172245 8.742414 3.724016 8.125971 3.108382 7.480033 4.737927 6.738970 4.262377 13.385614 2.741212 10.723506 11.080230 3.124590 2.569908 10.711756 11.066893 1.772673 0.000000 4.156207 11.119054 2.758983 12.611989 2.190699 13.086765 6.875397 8.338874 1.109638 14.625400 5.168881 10.441010 4.741735 10.562176 6.457868 9.057167 6.117445 9.197862 2.162359 15.260846 2.534978 3.095660 13.046091 13.118616 2.542774 3.099438 12.743134 12.816844 0.000000 4.156546 11.116441 2.759529 12.611722 2.190680 13.268165 6.875596 8.338879 1.109645 14.788130 4.742884 10.369277 5.168352 10.630352 6.117659 8.974033 6.458091 9.278626 2.162378 15.569458 3.096656 2.535484 12.931744 13.089508 3.099457 2.542230 12.958699 13.115183 1.772611 0.000000 11.119065 4.156213 12.612000 2.758983 13.086790 2.190700 8.338885 6.875407 14.625424 1.109639 10.562228 4.741817 10.440981 5.168822 9.197919 6.117513 9.057131 6.457821 15.260878 2.162359 13.046082 13.118633 2.534974 3.095653 12.743145 12.816895 2.542774 3.099438 15.007838 15.070482 0.000000 11.116424 4.156542 12.611703 2.759530 13.268159 2.190682 8.338868 6.875587 14.788120 1.109645 10.630329 5.168416 10.369272 4.742806 9.278603 6.458138 8.974031 6.117593 15.569455 2.162379 12.931702 13.089497 3.096658 2.535483 12.958680 13.115204 3.099459 2.542232 15.070448 15.205343 1.772611 0.000000 2.139481 7.296054 2.676074 8.748790 3.350989 9.672799 3.439039 4.693129 4.492493 11.121813 1.109259 6.618862 3.378837 6.876810 2.185840 5.310853 3.885756 5.634726 5.533782 12.134811 3.665644 2.412868 8.983221 9.127791 4.039708 2.956932 9.529063 9.664637 5.145913 4.348329 11.317459 11.432139 0.000000 7.306098 2.139410 8.750093 2.675832 9.057014 3.345550 4.693769 3.438968 10.589981 4.488410 6.621794 1.109232 6.883326 3.378752 5.309773 2.185849 5.638302 3.885619 11.148703 5.526648 9.372666 9.229991 2.415326 3.667293 8.798160 8.646681 2.948559 4.033445 11.113739 10.994111 4.345676 5.144157 7.296547 0.000000 2.139411 7.306100 2.675822 8.750091 3.345292 9.056972 3.438970 4.693770 4.488202 10.589941 3.378751 6.883328 1.109233 6.621793 3.885619 5.638303 2.185850 5.309774 5.526329 11.148636 2.415439 3.667372 9.372639 9.230048 2.948164 4.033164 8.798067 8.646660 4.345522 5.144034 11.113685 10.994114 4.273379 7.717534 0.000000 7.296053 2.139480 8.748786 2.676063 9.672772 3.350736 4.693130 3.439040 11.121786 4.492288 6.876812 3.378836 6.618863 1.109258 5.634727 3.885754 5.310854 2.185841 12.134766 5.533470 8.983159 9.127857 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13.021112 13.185921 3.100691 2.535948 12.912004 13.080763 1.778474 0.000000 11.196075 4.181579 12.696526 2.770183 13.186253 2.188034 8.390116 6.919873 14.735816 1.107950 10.541443 4.748208 10.619109 5.202104 9.157069 6.127659 9.249114 6.492794 15.394164 2.180743 13.157021 13.103864 2.567611 3.126582 12.896477 12.845486 2.539353 3.100832 15.156173 15.113960 0.000000 11.199616 4.186927 12.702356 2.775736 13.277054 2.188076 8.396091 6.925672 14.817080 1.107879 10.720009 5.179381 10.447948 4.783933 9.366629 6.475545 9.048233 6.157303 15.543180 2.180670 13.020894 13.185872 3.132333 2.575995 12.911618 13.080842 3.100691 2.535880 15.113556 15.259283 1.778474 0.000000 2.105263 7.357844 2.646501 8.822801 3.404403 9.625408 3.454324 4.724614 4.545823 11.103138 1.092043 6.496537 3.348719 7.109963 2.188822 5.131783 3.874863 5.903496 5.646359 12.039877 3.592974 2.324304 8.972262 9.329201 4.088376 3.037833 9.306396 9.653062 5.157782 4.379631 11.242989 11.533372 0.000000 7.369935 2.105302 8.825819 2.638611 9.310993 3.289215 4.725399 3.454332 10.834387 4.453865 6.498774 1.092095 7.123054 3.348441 5.126289 2.188642 5.913354 3.874744 11.539951 5.500886 9.454321 9.101540 2.371288 3.623749 9.214911 8.856232 2.861682 3.962108 11.370657 11.084279 4.311421 5.108792 7.072154 0.000000 2.105302 7.369919 2.638551 8.825788 3.288926 9.310937 3.454333 4.725395 4.453491 10.834279 3.348436 7.123054 1.092095 6.498741 3.874743 5.913357 2.188642 5.126264 5.500517 11.539892 2.371332 3.623767 9.454314 9.101508 2.861265 3.961914 9.215025 8.856020 4.310982 5.108448 11.370664 11.084009 4.207003 8.063195 0.000000 7.357821 2.105266 8.822764 2.646448 9.625265 3.404154 4.724606 3.454324 11.102960 4.545476 7.109957 3.348717 6.496502 1.092043 5.903495 3.874862 5.131755 2.188818 12.039641 5.646058 8.972200 9.329260 3.593005 2.324328 9.306045 9.653088 4.088228 3.037466 11.242676 11.533335 5.157456 4.379211 8.044542 4.207006 7.072115 0.000000 3.384567 5.051525 4.644892 6.455701 5.372648 7.339158 2.203296 2.793774 6.758404 8.761185 2.142150 4.101922 3.875219 5.053649 1.093034 2.817602 3.440403 4.102700 7.727680 9.782494 5.416781 4.641799 6.515715 7.017922 5.681820 4.952223 7.040877 7.509743 7.321885 6.776562 8.824204 9.204642 2.496074 4.636894 4.965169 6.070582 0.000000 5.070263 3.384943 6.460168 4.640117 6.896944 5.286437 2.795306 2.203388 8.397848 6.685646 4.115338 2.141922 5.065508 3.875460 2.821845 1.092991 4.107752 3.440298 9.123032 7.602508 7.190694 6.705147 4.669484 5.443340 6.902204 6.398635 4.822274 5.576241 8.987690 8.609672 6.723092 7.283163 4.652577 2.496382 6.084958 4.965398 2.359518 0.000000 3.384944 5.070234 4.640084 6.460121 5.286226 6.896842 2.203390 2.795294 6.685368 8.397685 3.875460 5.065490 2.141919 4.115296 3.440296 4.107740 1.092991 2.821814 7.602187 9.122913 4.669500 5.443378 7.190664 6.705128 4.821886 5.576148 6.902248 6.398388 6.722714 7.282971 8.987620 8.609369 4.965399 6.084939 2.496386 4.652535 4.379281 4.634779 0.000000 5.051491 3.384571 6.455649 4.644863 7.338984 5.372511 2.793761 2.203298 8.760967 6.758182 5.053626 3.875220 4.101883 2.142148 4.102685 3.440401 2.817572 1.093034 9.782229 7.727497 6.515646 7.017976 5.416814 4.641784 7.040504 7.509725 5.681824 4.951935 8.823868 9.204537 7.321727 6.776220 6.070563 4.965170 4.636855 2.496074 4.631297 4.379280 2.359483 0.000000 6.020062 12.754035 4.728006 14.225025 3.516687 14.576128 8.593894 10.012364 2.187715 16.116877 6.761740 12.005864 6.696889 12.276697 8.022149 10.637185 7.967056 10.946871 1.103293 16.646205 4.909860 4.914115 14.618427 14.772204 3.798119 3.801114 14.124572 14.286343 2.512976 2.511089 16.488263 16.626639 6.508977 12.613024 6.382225 13.067269 8.700934 10.180823 8.589260 10.769744 0.000000 5.271550 11.569541 4.262391 13.008542 2.831154 13.318641 7.570844 8.914486 2.204141 14.840949 5.766281 10.711180 6.039333 11.242937 6.916306 9.363017 7.151146 9.977600 1.105154 15.348151 4.810704 4.471910 13.335830 13.643985 3.156914 2.610730 12.784268 13.107825 3.110681 2.548997 15.151738 15.424625 5.481912 11.225750 5.969715 12.111624 7.492424 8.802289 7.853024 9.960034 1.781500 0.000000 5.269228 11.569092 4.259934 13.005877 2.832960 13.230843 7.568158 8.911647 2.203845 14.762576 6.121872 10.882325 5.673762 11.074551 7.220863 9.561508 6.838273 9.782601 1.105098 15.199720 4.462031 4.812860 13.472642 13.567174 2.606740 3.167870 12.772308 12.874772 2.546970 3.110302 15.197758 15.283094 6.127055 11.513800 5.300971 11.836419 7.994586 9.177935 7.335866 9.609787 1.781623 1.789706 0.000000 12.754113 6.020071 14.225097 4.727998 14.576190 3.516692 10.012432 8.593948 16.116910 2.187708 12.276873 6.697104 12.005838 6.761575 10.947049 7.967267 10.637144 8.022029 16.646219 1.103293 14.618436 14.772330 4.909874 4.914066 14.124424 14.286634 3.798072 3.801193 16.488073 16.626867 2.512926 2.511101 13.067506 6.382597 12.612940 6.508644 10.770010 8.589586 10.180679 8.700716 17.745753 16.439172 16.301751 0.000000 11.569585 5.271628 13.008563 4.262494 13.318602 2.831216 8.914547 7.570912 14.840850 2.204158 11.243073 6.039570 10.711135 5.766186 9.977751 7.151357 9.362971 6.916230 15.348012 1.105156 13.335816 13.644059 4.810794 4.472067 12.784025 13.107993 3.156870 2.610885 15.151426 15.424707 3.110680 2.549006 12.111808 5.970082 11.225649 5.481677 9.960263 7.853320 8.802151 7.492255 16.439007 15.210567 14.935467 1.781497 0.000000 11.569305 5.269243 13.006093 4.259879 13.231053 2.832956 8.911820 7.568295 14.762770 2.203841 11.074846 5.673992 10.882440 6.121763 9.782882 6.838537 9.561594 7.220832 15.199887 1.105098 13.472823 13.567418 4.461910 4.812801 12.772325 12.875184 2.606669 3.167981 15.197748 15.283475 2.546962 3.110303 11.836768 5.301327 11.513869 6.126794 9.610136 7.336245 9.177921 7.994483 16.301909 14.935769 14.851463 1.781621 1.789704 0.000000 1.0864722 0.0839325 0.0825199 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 74418 LenC2= 11332 LenP2D= 35213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.43D-03 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= 231 231 231 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -809.014815722406 -808.288311915296 0.726503807110 -809.227388916842 -0.939077001545 -809.330910801414 -0.103521884573 -809.349676356232 -0.018765554817 -809.367922194210 -0.018245837978 -809.368224371709 -0.000302177499 -809.368335332395 -0.000110960686 -809.368340951526 -0.000005619131 -809.368364059863 -0.000023108337 -809.368363871614 0.000000188249 -809.368364270539 -0.000000398925 -809.368364305413 -0.000000034874 -809.368364319436 -0.000000014023 -809.368364320601 -0.000000001165 -809.368364320680 -0.000000000079 -809.368364320676 0.000000000005 -809.368364321 17 8.053540423204e+02 -4.648690868775e+03 1.629845757826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45735728e-03 -8.13810408e-01 9.05654927e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002818427 -0.005764711 -0.003735319 -0.002819515 -0.005759211 0.003743921 -0.008811809 -0.007289836 -0.006129455 0.008812402 -0.007279380 0.006138076 -0.002429186 0.004123650 0.002505905 0.002428407 0.004118527 -0.002510720 0.006122453 -0.000180929 0.000823781 -0.006121753 -0.000182340 -0.000823563 -0.002741336 -0.004544799 -0.003447622 0.002742748 -0.004539008 0.003454635 -0.008724519 -0.005071056 0.007256751 0.006815487 0.005648091 0.008650364 -0.006815600 0.005637612 -0.008658169 0.008726547 -0.005078779 -0.007248679 -0.001474978 -0.006167872 0.012980314 -0.001600309 0.007432181 0.012062969 0.001598596 0.007416058 -0.012070818 0.001475710 -0.006184556 -0.012973003 -0.010896423 0.005593424 0.002600164 0.010895659 0.005589802 -0.002608367 0.006146215 0.001632516 0.007753576 0.007130205 0.007124188 -0.000095836 -0.006146623 0.001619321 -0.007754742 -0.007130124 0.007124394 0.000084404 0.000622240 -0.001480439 -0.001791758 0.000487310 -0.002239102 -0.000636125 -0.000622809 -0.001478390 0.001794605 -0.000486325 -0.002236630 0.000638277 0.001590835 0.000110515 0.000412006 0.001637391 0.000262907 0.000218034 -0.001591969 0.000108736 -0.000412347 -0.001637571 0.000263359 -0.000219045 0.003670249 0.006002424 -0.009440868 -0.001394595 -0.006944970 -0.009364496 0.001395081 -0.006933687 0.009373660 -0.003670595 0.006014029 0.009432961 -0.002949201 0.001998949 -0.003734605 0.003722841 -0.002194196 -0.002795557 -0.003722790 -0.002190381 0.002797731 0.002948795 0.002004293 0.003731993 -0.001506223 -0.000783095 -0.000723330 0.002376864 -0.001355830 0.005200647 0.003338199 0.004098258 -0.002605808 0.001506253 -0.000782035 0.000724521 -0.002376507 -0.001363694 -0.005198533 -0.003338156 0.004101694 0.002599469 0.012980314 0.005148179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.376997901528 -809.377027959489 -0.000030057962 -809.377027979506 -0.000000020016 -809.377027982840 -0.000000003334 -809.377027989084 -0.000000006244 -809.377027989632 -0.000000000548 -809.377027989682 -0.000000000050 -809.377027990 7 8.051817882851e+02 -4.632924312267e+03 1.622047080776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428571. IVT= 212178 IEndB= 212178 NGot= 939524096 MDV= 431192538 LenX= 431192538 LenY= 431128593 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.363634 -14.363633 -10.233858 -10.233853 -10.233674 -10.233669 -10.224632 -10.224498 -10.200880 -10.200878 -10.200861 -10.200849 -10.181315 -10.181315 -10.111328 -10.111327 -10.076523 -10.076523 -10.040055 -10.040054 -1.198753 -1.198354 -1.064763 -1.021508 -0.994548 -0.990875 -0.956701 -0.938339 -0.897891 -0.886830 -0.870553 -0.867920 -0.853055 -0.827856 -0.791562 -0.789527 -0.761907 -0.754082 -0.727795 -0.720921 -0.718285 -0.708325 -0.706344 -0.693067 -0.681700 -0.678694 -0.672748 -0.665732 -0.665360 -0.636984 -0.634969 -0.634496 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15.954418 15.957399 15.957407 15.957752 15.957756 15.958751 15.958781 15.957274 15.957288 1.911817 1.916940 1.587106 1.604980 1.687079 1.715836 1.485813 1.519533 1.521154 1.535778 1.505433 1.642383 1.508751 1.518139 1.330381 1.403254 1.255864 1.420278 1.227407 1.473357 1.333694 1.322434 1.378243 1.365738 1.464406 1.184766 1.206065 1.265351 1.294691 1.010306 1.539228 1.028579 1.334822 1.296462 1.523155 1.342018 1.138904 1.005397 1.009247 1.299553 1.129225 1.136233 1.171697 1.177227 1.400300 1.063973 1.067411 1.312578 1.317521 1.151584 1.173124 1.041141 1.041116 1.680655 1.779201 1.459100 1.499425 1.807563 1.618803 1.648066 1.636626 1.567357 1.835118 1.274749 1.432717 1.528458 1.433867 1.157794 1.303258 1.518388 1.077537 1.396548 1.515603 1.310821 1.052681 1.182619 1.380612 1.165668 1.712246 1.163338 0.951243 1.288499 1.280190 1.115415 1.222227 1.343699 1.241825 1.299173 1.296318 1.169670 1.051906 1.240109 1.473274 1.262916 1.177813 1.763036 1.254183 1.261564 1.442338 1.166284 1.224041 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57.406748 57.399305 57.405757 57.403865 57.409388 57.412207 57.412168 57.400526 57.402028 57.405716 57.400772 57.398839 57.390835 57.390857 57.390998 57.377669 57.375663 57.375825 80.071736 80.071559 8.051817882851D+02 PT10514.800S Sun Nov 5 05:59:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.038352 -0.038353 -0.417864 -0.417865 -0.352915 -0.352916 0.327030 0.327031 -0.338551 -0.338551 -0.115359 -0.115174 -0.115164 -0.115347 -0.298418 -0.298649 -0.298657 -0.298424 -0.685635 -0.685635 0.266882 0.267130 0.266874 0.267139 0.230753 0.230554 0.230754 0.230553 0.217343 0.217460 0.217344 0.217459 0.310560 0.310421 0.310424 0.310564 0.289927 0.289463 0.289464 0.289927 0.257562 0.222877 0.222947 0.257562 0.222875 0.222948 2.00000 -10.23367 -10.22463 -10.22450 -10.20088 -10.20088 -10.20086 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22.44718 22.44720 22.46143 22.48006 22.48028 31.16560 31.17442 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 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0.18984 0.12635 1.17423 0.81438 0.72419 0.69784 0.92771 0.85562 0.92688 0.22302 0.12381 0.20177 1.17423 0.81438 0.72419 0.69784 0.92771 0.85566 0.92684 0.22302 0.12385 0.20174 0.50794 0.22747 0.50843 0.23121 0.50794 0.22747 0.50843 0.23121 0.51073 0.26637 0.51041 0.26500 0.51073 0.26637 0.51041 0.26501 0.51148 0.27303 0.51147 0.27203 0.51148 0.27304 0.51147 0.27203 0.50470 0.18597 0.50473 0.18396 0.50473 0.18396 0.50470 0.18596 0.50603 0.21115 0.50611 0.21134 0.50611 0.21134 0.50603 0.21115 0.50710 0.23691 0.50903 0.27115 0.50909 0.27146 0.50710 0.23691 0.50903 0.27114 0.50909 0.27146 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.042337 -0.042335 -0.400454 -0.400454 -0.336250 -0.336243 0.372070 0.372069 -0.337987 -0.337984 -0.138326 -0.134563 -0.134552 -0.138319 -0.297956 -0.300452 -0.300458 -0.297957 -0.669437 -0.669440 0.264591 0.260357 0.264583 0.260362 0.222899 0.224590 0.222901 0.224583 0.215490 0.216495 0.215487 0.216495 0.309337 0.311308 0.311312 0.309341 0.282817 0.282550 0.282549 0.282816 0.255985 0.219821 0.219445 0.255984 0.219823 0.219446 2.00000 -1.51444026e-03 -1.16423161e+00 1.10008741e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0038 -2.9592 0.0028 2.9592 67.8819 -111.0693 -91.3695 0.0060 2.8687 0.0103 112.7342 -66.2170 -46.5172 0.0060 2.8687 0.0103 -0.0803 -20.2656 0.0336 0.0594 40.5668 -0.0318 0.0207 -21.0281 -0.0177 14.9189 -8853.9465 -922.3212 -506.9308 -0.0441 18.4157 -0.1100 0.1702 42.7752 0.1709 -2492.8932 -2495.0260 -239.4689 -0.0334 -21.6414 0.0425 0 -809.377028 9.07E-9 3.467E-6 83.8151187,-49.2307239,-34.5843948,0.0044789,2.1328431,0.0076364 C01 [X(C18H26N2)] -0.0000138 -1.4783276 0.001122 @ 0.000002759 -0.000001238 -0.000001485 -0.000003407 -0.000003799 -0.000005636 -0.000001562 0.000003598 0.000001356 0.000002731 0.000004744 0.000001345 -0.000000723 0.000000749 -0.000006400 -0.000000539 0.000000116 0.000005444 0.000012281 -0.000000126 0.000003655 -0.000012289 -0.000001322 -0.000005378 0.000004297 0.000001262 -0.000002286 -0.000003384 0.000001428 0.000002917 0.000000566 0.000001317 -0.000003727 -0.000009840 0.000002732 0.000004968 0.000008956 0.000001092 -0.000003462 0.000000612 0.000000831 0.000006330 -0.000007161 0.000002437 -0.000000974 0.000011923 -0.000001863 0.000002766 -0.000009735 -0.000002168 -0.000001543 0.000004960 0.000003005 0.000001824 0.000001943 -0.000004979 -0.000004561 -0.000001989 -0.000004800 0.000004460 -0.000001861 -0.000002135 -0.000004112 0.000000925 -0.000001320 -0.000001255 0.000001711 -0.000003103 0.000004130 -0.000000965 -0.000000392 0.000000747 -0.000001680 -0.000000645 0.000000019 -0.000000390 0.000000037 -0.000003292 0.000001911 -0.000000015 0.000000350 0.000000362 -0.000000316 0.000003944 -0.000000439 -0.000001189 -0.000003800 -0.000001354 0.000001758 -0.000001798 0.000000230 -0.000001372 0.000003925 0.000001363 0.000001815 0.000001907 -0.000001970 -0.000000589 0.000000994 -0.000000211 0.000000286 0.000004012 0.000000447 0.000000391 -0.000004162 0.000001691 -0.000000290 -0.000001292 0.000000176 -0.000001888 -0.000001922 -0.000003006 0.000000785 -0.000000594 0.000002976 0.000000995 0.000000445 -0.000000231 -0.000001626 0.000001560 -0.000000087 0.000001028 -0.000005544 -0.000003724 0.000002062 -0.000003016 0.000000161 -0.000000035 -0.000002204 0.000000124 0.000001027 0.000005490 0.000003518 0.000001863 0.000003403 -0.000000076 -0.000000147 0.000002453 244.2059999999999 AuxInfo=1/0/N:19,20,9,10,5,6,15,17,16,18,3,4,11,13,12,14,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46NNCCCCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s5;s6;s1;s2;s1;s2;s7s11;s8s12;s7s13;s8s14;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000200430 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H26N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.2059999999999 2 1 AuxInfo=1/0/N:19,20,9,10,5,6,15,17,16,18,3,4,11,13,12,14,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46NNCCCCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s5;s6;s1;s2;s1;s2;s7s11;s8s12;s7s13;s8s14;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6799.inp" -scrdir="/scratch/" chk=000200430-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 000200430 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.006051 0.002044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.690909e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.3184278903 252 584 252 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,9,10,5,6,15,17,16,18,3,4,11,13,12,14,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46NNCCCCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s5;s6;s1;s2;s1;s2;s7s11;s8s12;s7s13;s8s14;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.143415 0.000000 1.513239 8.656296 0.000000 8.656295 1.513238 10.169043 0.000000 2.536547 9.318961 1.547325 10.810826 0.000000 9.319004 2.536558 10.810863 1.547324 11.276768 0.000000 2.826436 4.317355 4.339021 5.830022 5.093348 6.536700 0.000000 4.317353 2.826438 5.830021 4.339022 6.536657 5.093387 1.491000 0.000000 3.900235 10.852211 2.545833 12.348772 1.550360 12.824536 6.594183 8.055562 0.000000 10.852246 3.900238 12.348803 2.545829 12.824552 1.550357 8.055595 6.594211 14.372876 0.000000 1.374308 6.562643 2.502853 8.057941 3.362445 8.817420 2.449380 3.821391 4.714536 10.321415 0.000000 6.569819 1.374701 8.059335 2.498765 8.624812 3.300939 3.821543 2.449089 10.158907 4.667611 5.809758 0.000000 1.374705 6.569805 2.498735 8.059313 3.300763 8.624791 2.449089 3.821536 4.667402 10.158852 2.381841 6.211986 0.000000 6.562626 1.374314 8.057916 2.502825 8.817311 3.362316 3.821385 2.449379 10.321289 4.714356 6.203069 2.381842 5.809729 0.000000 2.414714 5.196024 3.800418 6.680009 4.578389 7.476703 1.422431 2.539715 6.018787 8.963398 1.400960 4.419744 2.783827 4.939813 0.000000 5.205869 2.414724 6.682321 3.797356 7.244940 4.533075 2.540644 1.422632 8.772917 5.981663 4.425281 1.400426 4.947419 2.783996 3.047057 0.000000 2.414722 5.205856 3.797331 6.682298 4.532924 7.244910 1.422636 2.540640 5.981480 8.772849 2.783996 4.947417 1.400422 4.425255 2.430150 3.779632 0.000000 5.196008 2.414716 6.679984 3.800396 7.476588 4.578309 2.539710 1.422435 8.963264 6.018654 4.939808 2.783827 4.419720 1.400955 3.774955 2.430150 3.047037 0.000000 5.094183 11.688280 3.924194 13.151536 2.558217 13.483846 7.571526 8.968344 1.543941 15.022785 5.823607 10.934886 5.748519 11.234465 7.032590 9.574349 6.970055 9.920671 0.000000 11.688372 5.094206 13.151620 3.924199 13.483905 2.558230 8.968427 7.571596 15.022813 1.543940 11.234647 5.748742 10.934882 5.823465 9.920857 6.970273 9.574330 7.032497 15.547136 0.000000 2.122982 9.058920 1.104015 10.563454 2.197722 11.211988 4.797547 6.260760 2.800912 12.743534 3.320102 8.609184 2.625258 8.312460 4.496767 7.274307 3.999988 6.912644 4.234957 13.548369 0.000000 2.123265 9.058052 1.103595 10.565500 2.197687 11.315445 4.799320 6.262862 2.803049 12.834205 2.603031 8.391290 3.338788 8.533024 3.986881 7.010830 4.511103 7.183035 4.239964 13.715582 1.787703 0.000000 9.058943 2.122979 10.563486 1.104015 11.211988 2.197718 6.260775 4.797557 12.743569 2.800992 8.312507 2.625234 8.609183 3.320129 6.912687 3.999982 7.274303 4.496788 13.548333 4.234961 11.034541 10.865963 0.000000 9.058000 2.123260 10.565446 1.103595 11.315358 2.197687 6.262822 4.799288 12.834110 2.802957 8.532970 3.338759 8.391248 2.603033 7.182981 4.511069 7.010799 3.986861 13.715449 4.239957 10.865874 10.959447 1.787700 0.000000 2.784187 9.103751 2.189519 10.569997 1.108175 10.911459 5.012022 6.387331 2.185127 12.458768 3.780119 8.492298 3.081402 8.546825 4.788445 7.159534 4.248051 7.224035 2.785781 13.024040 2.546663 3.110438 11.057812 11.072521 0.000000 2.786290 9.105919 2.189558 10.575098 1.107857 11.020762 5.016532 6.392327 2.185518 12.554536 3.172105 8.274736 3.709439 8.764080 4.316557 6.895136 4.734355 7.485623 2.791217 13.200873 3.110550 2.545853 10.892876 11.167189 1.785389 0.000000 9.103989 2.784276 10.570233 2.189511 10.911662 1.108173 6.387551 5.012221 12.458968 2.185131 8.547136 3.081710 8.492454 3.780099 7.224346 4.248365 7.159669 4.788503 13.024185 2.785730 11.058020 11.072794 2.546586 3.110433 10.548684 10.567388 0.000000 9.105797 2.786224 10.574959 2.189563 11.020566 1.107860 6.392221 5.016433 12.554296 2.185515 8.764023 3.709514 8.274556 3.171855 7.485579 4.734384 6.894954 4.316334 13.200597 2.791310 10.892710 11.167101 3.110551 2.545929 10.566998 10.852378 1.785389 0.000000 4.181565 11.195915 2.770253 12.696355 2.188030 13.186062 6.919766 8.389984 1.107949 14.735613 5.202251 10.619051 4.747948 10.541191 6.492866 9.249081 6.127396 9.156820 2.180762 15.393981 2.567593 3.126832 13.156932 13.103633 2.539282 3.100829 12.896507 12.845063 0.000000 4.186941 11.199736 2.775672 12.702490 2.188083 13.277215 6.925746 8.396184 1.107878 14.817272 4.784177 10.448158 5.179219 10.720026 6.157536 9.048443 6.475445 9.366623 2.180668 15.543398 3.132095 2.576024 13.021112 13.185921 3.100692 2.535949 12.912005 13.080763 1.778473 0.000000 11.196075 4.181579 12.696526 2.770183 13.186253 2.188034 8.390116 6.919873 14.735816 1.107950 10.541443 4.748208 10.619110 5.202104 9.157070 6.127659 9.249114 6.492794 15.394164 2.180743 13.157022 13.103865 2.567611 3.126582 12.896477 12.845487 2.539353 3.100832 15.156173 15.113960 0.000000 11.199615 4.186927 12.702355 2.775736 13.277054 2.188076 8.396091 6.925671 14.817080 1.107879 10.720008 5.179381 10.447948 4.783932 9.366629 6.475546 9.048233 6.157302 15.543180 2.180671 13.020895 13.185872 3.132333 2.575994 12.911617 13.080842 3.100691 2.535881 15.113555 15.259283 1.778474 0.000000 2.105263 7.357845 2.646500 8.822801 3.404402 9.625409 3.454324 4.724615 4.545823 11.103139 1.092044 6.496537 3.348719 7.109964 2.188822 5.131783 3.874863 5.903496 5.646359 12.039878 3.592973 2.324304 8.972262 9.329202 4.088376 3.037832 9.306397 9.653062 5.157781 4.379631 11.242989 11.533372 0.000000 7.369934 2.105302 8.825818 2.638611 9.310993 3.289216 4.725399 3.454331 10.834386 4.453866 6.498773 1.092095 7.123054 3.348441 5.126289 2.188642 5.913354 3.874743 11.539950 5.500886 9.454321 9.101540 2.371288 3.623749 9.214911 8.856232 2.861682 3.962108 11.370656 11.084279 4.311422 5.108792 7.072154 0.000000 2.105301 7.369918 2.638551 8.825788 3.288926 9.310937 3.454333 4.725395 4.453491 10.834279 3.348436 7.123053 1.092094 6.498741 3.874742 5.913356 2.188642 5.126264 5.500517 11.539892 2.371333 3.623767 9.454313 9.101507 2.861265 3.961914 9.215025 8.856019 4.310982 5.108449 11.370664 11.084008 4.207003 8.063194 0.000000 7.357821 2.105265 8.822764 2.646447 9.625265 3.404154 4.724607 3.454324 11.102960 4.545477 7.109957 3.348717 6.496503 1.092043 5.903495 3.874862 5.131755 2.188818 12.039641 5.646059 8.972201 9.329261 3.593005 2.324328 9.306045 9.653088 4.088228 3.037467 11.242676 11.533335 5.157456 4.379210 8.044542 4.207006 7.072115 0.000000 3.384567 5.051525 4.644893 6.455700 5.372648 7.339159 2.203296 2.793774 6.758404 8.761186 2.142150 4.101922 3.875219 5.053649 1.093034 2.817602 3.440403 4.102700 7.727680 9.782495 5.416782 4.641800 6.515715 7.017922 5.681821 4.952223 7.040877 7.509743 7.321885 6.776563 8.824205 9.204642 2.496075 4.636893 4.965169 6.070582 0.000000 5.070263 3.384943 6.460167 4.640118 6.896943 5.286438 2.795305 2.203388 8.397847 6.685646 4.115338 2.141922 5.065507 3.875460 2.821845 1.092991 4.107752 3.440297 9.123031 7.602508 7.190694 6.705147 4.669484 5.443340 6.902203 6.398634 4.822275 5.576240 8.987689 8.609672 6.723093 7.283163 4.652577 2.496382 6.084957 4.965398 2.359518 0.000000 3.384944 5.070234 4.640084 6.460121 5.286225 6.896842 2.203390 2.795295 6.685367 8.397686 3.875460 5.065490 2.141919 4.115297 3.440296 4.107740 1.092991 2.821815 7.602186 9.122914 4.669500 5.443378 7.190664 6.705128 4.821886 5.576148 6.902248 6.398388 6.722713 7.282971 8.987621 8.609369 4.965399 6.084939 2.496386 4.652536 4.379281 4.634779 0.000000 5.051491 3.384571 6.455649 4.644863 7.338984 5.372511 2.793762 2.203298 8.760967 6.758182 5.053626 3.875220 4.101883 2.142148 4.102686 3.440401 2.817572 1.093035 9.782229 7.727497 6.515646 7.017977 5.416814 4.641785 7.040503 7.509724 5.681824 4.951935 8.823868 9.204537 7.321727 6.776220 6.070563 4.965170 4.636855 2.496074 4.631297 4.379280 2.359484 0.000000 6.020063 12.754036 4.728006 14.225025 3.516687 14.576129 8.593894 10.012365 2.187715 16.116877 6.761741 12.005864 6.696888 12.276697 8.022149 10.637185 7.967056 10.946871 1.103293 16.646206 4.909860 4.914115 14.618427 14.772205 3.798119 3.801114 14.124573 14.286342 2.512976 2.511089 16.488264 16.626639 6.508977 12.613024 6.382225 13.067269 8.700935 10.180823 8.589259 10.769744 0.000000 5.271550 11.569541 4.262391 13.008542 2.831154 13.318642 7.570844 8.914486 2.204141 14.840950 5.766281 10.711180 6.039333 11.242937 6.916306 9.363017 7.151146 9.977601 1.105154 15.348152 4.810704 4.471910 13.335830 13.643986 3.156914 2.610730 12.784268 13.107825 3.110681 2.548997 15.151738 15.424625 5.481912 11.225749 5.969715 12.111625 7.492425 8.802289 7.853023 9.960034 1.781500 0.000000 5.269229 11.569092 4.259934 13.005877 2.832960 13.230844 7.568158 8.911647 2.203844 14.762577 6.121872 10.882325 5.673761 11.074551 7.220863 9.561508 6.838273 9.782601 1.105098 15.199721 4.462031 4.812860 13.472642 13.567174 2.606740 3.167870 12.772308 12.874772 2.546970 3.110302 15.197758 15.283094 6.127055 11.513800 5.300971 11.836419 7.994586 9.177934 7.335866 9.609787 1.781622 1.789706 0.000000 12.754113 6.020072 14.225097 4.727998 14.576190 3.516692 10.012432 8.593948 16.116910 2.187708 12.276873 6.697104 12.005839 6.761575 10.947050 7.967268 10.637144 8.022029 16.646219 1.103293 14.618437 14.772331 4.909874 4.914066 14.124424 14.286634 3.798073 3.801193 16.488073 16.626868 2.512926 2.511102 13.067507 6.382598 12.612940 6.508645 10.770010 8.589586 10.180680 8.700717 17.745754 16.439172 16.301751 0.000000 11.569585 5.271628 13.008562 4.262494 13.318601 2.831215 8.914547 7.570912 14.840850 2.204158 11.243073 6.039570 10.711136 5.766185 9.977751 7.151357 9.362971 6.916230 15.348012 1.105156 13.335817 13.644060 4.810794 4.472067 12.784025 13.107993 3.156870 2.610885 15.151426 15.424708 3.110680 2.549006 12.111808 5.970082 11.225648 5.481677 9.960264 7.853320 8.802151 7.492255 16.439006 15.210568 14.935467 1.781497 0.000000 11.569305 5.269243 13.006093 4.259879 13.231053 2.832956 8.911820 7.568294 14.762770 2.203841 11.074846 5.673992 10.882440 6.121762 9.782882 6.838538 9.561594 7.220831 15.199887 1.105098 13.472824 13.567418 4.461909 4.812801 12.772325 12.875184 2.606669 3.167981 15.197748 15.283475 2.546963 3.110304 11.836768 5.301327 11.513868 6.126794 9.610136 7.336245 9.177921 7.994482 16.301909 14.935769 14.851463 1.781621 1.789704 0.000000 C18H26N2(2+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.2059999999999 AuxInfo=1/0/N:19,20,9,10,5,6,15,17,16,18,3,4,11,13,12,14,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14,15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46NNCCCCC3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s5;s6;s1;s2;s1;s2;s7s11;s8s12;s7s13;s8s14;s9;s10;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0864723 0.0839325 0.0825199 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= 14878 NPrTT= 74418 LenC2= 11332 LenP2D= 35213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.43D-03 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= 231 231 231 231 231 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -809.039027553638 -808.360275466101 0.678752087537 -809.252645753559 -0.892370287458 -809.344898040296 -0.092252286737 -809.357604803953 -0.012706763657 -809.376492949488 -0.018888145535 -809.376764958458 -0.000272008970 -809.376872747085 -0.000107788626 -809.376877874746 -0.000005127662 -809.377029839390 -0.000151964644 -809.377029922981 -0.000000083591 -809.377030078184 -0.000000155203 -809.377030142626 -0.000000064441 -809.377030162965 -0.000000020339 -809.377030163644 -0.000000000679 -809.377030163688 -0.000000000043 -809.377030163723 -0.000000000035 -809.377030164 17 8.051817803309e+02 -4.632924316447e+03 1.622047078062e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428995. IVT= 212602 IEndB= 212602 NGot= 939524096 MDV= 431192114 LenX= 431192114 LenY= 431128169 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516229949. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 9.20D+02 1.56D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.32D+02 2.64D+00. 138 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 3.36D-01 6.92D-02. 138 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.82D-04 1.18D-03. 63 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.33D-08 1.00D-05. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.69D-12 1.30D-07. 1 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 9.32D-16 2.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 621 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.546 -0.001 137.975 0.609 0.018 174.935 607.286 -0.002 214.284 2.772 0.068 373.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3298.300S Sun Nov 5 06:13:56 2017 -14.36363 -14.36363 -10.23386 -10.23385 -10.23367 -10.23367 -10.22463 -10.22450 -10.20088 -10.20088 -10.20086 -10.20085 -10.18132 -10.18131 -10.11133 -10.11133 -10.07652 -10.07652 -10.04005 -10.04005 -1.19875 -1.19835 -1.06476 -1.02151 -0.99455 -0.99088 -0.95670 -0.93834 -0.89789 -0.88683 -0.87055 -0.86792 -0.85305 -0.82786 -0.79156 -0.78953 -0.76191 -0.75408 -0.72779 -0.72092 -0.71829 -0.70832 -0.70634 -0.69307 -0.68170 -0.67869 -0.67275 -0.66573 -0.66536 -0.63698 -0.63497 -0.63450 -0.62090 -0.60854 -0.60343 -0.59515 -0.58116 -0.56916 -0.56891 -0.55883 -0.53572 -0.53526 -0.52836 -0.52721 -0.52454 -0.51199 -0.51188 -0.48232 -0.48068 -0.46791 -0.46728 -0.46015 -0.46014 -0.38695 -0.33539 -0.33443 -0.32827 -0.22611 -0.18959 -0.18395 -0.18257 -0.15572 -0.14880 -0.14615 -0.13507 -0.13482 -0.11741 -0.11600 -0.11469 -0.11246 -0.11105 -0.10866 -0.08940 -0.08885 -0.07938 -0.07878 -0.06915 -0.06146 -0.05985 -0.05895 -0.05171 -0.03946 -0.03185 -0.03039 -0.02419 -0.02346 -0.02104 -0.01774 -0.01550 -0.00639 -0.00433 0.00390 0.00715 0.01146 0.01172 0.02277 0.02622 0.02746 0.02925 0.03907 0.03959 0.04870 0.04878 0.05304 0.05797 0.06187 0.06621 0.06640 0.07669 0.07684 0.08043 0.08224 0.08368 0.09335 0.09736 0.10159 0.10212 0.10858 0.11033 0.11502 0.11639 0.11747 0.11906 0.13017 0.14322 0.14406 0.15194 0.15724 0.15887 0.16608 0.17676 0.18094 0.18714 0.19218 0.20796 0.20867 0.21663 0.21958 0.22937 0.23128 0.23770 0.24663 0.25877 0.26517 0.27909 0.28748 0.30009 0.31367 0.31832 0.32374 0.33065 0.33498 0.35341 0.35975 0.39406 0.39704 0.42187 0.42664 0.43828 0.43999 0.45979 0.50612 0.53545 0.60951 0.61656 0.62410 0.64340 0.64626 0.64790 0.66105 0.67894 0.68026 0.68961 0.70314 0.70539 0.74185 0.75373 0.75620 0.77558 0.79195 0.80024 0.80472 0.82429 0.82781 0.82925 0.85012 0.85406 0.86582 0.87756 0.90511 0.91922 0.92685 0.92692 0.93473 0.94040 0.94924 0.95789 0.96311 0.99090 0.99455 1.00239 1.01088 1.03887 1.04605 1.08437 1.09904 1.11902 1.12702 1.22302 1.22739 1.24004 1.26397 22.02163 22.17396 22.21034 22.23524 22.26537 22.27855 22.28301 22.37267 22.37554 22.39115 22.40373 22.40879 22.43039 22.44718 22.44720 22.46143 22.48006 22.48028 31.16560 31.17441 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.042337 -0.042337 -0.400455 -0.400458 -0.336250 -0.336244 0.372071 0.372073 -0.337987 -0.337984 -0.138327 -0.134563 -0.134553 -0.138319 -0.297957 -0.300454 -0.300458 -0.297958 -0.669437 -0.669441 0.264592 0.260357 0.264584 0.260363 0.222900 0.224590 0.222902 0.224584 0.215491 0.216495 0.215488 0.216495 0.309337 0.311309 0.311313 0.309341 0.282817 0.282550 0.282549 0.282816 0.255985 0.219821 0.219445 0.255984 0.219823 0.219446 2.00000 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 N N C C C C C C C C C C C C C C C C C C -0.042337 -0.042337 0.124494 0.124489 0.111239 0.111242 0.372071 0.372073 0.093999 0.093999 0.171010 0.176745 0.176759 0.171022 -0.015140 -0.017904 -0.017909 -0.015143 0.025814 0.025812 2.00000 3.55434658e-05 -1.47832902e+00 3.41380973e-04 4.11546205e+02 -6.10591266e-04 1.37975065e+02 6.09433374e-01 1.81608691e-02 1.74935045e+02 -0.0004 0.0011 0.0012 3.3528 5.4414 13.4747 23.0832 26.8271 30.6301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0681 26.6862 30.6200 49.0674 64.0834 70.6430 74.0770 96.5431 103.6485 113.1289 118.8712 172.1766 184.9659 229.8220 233.1971 234.4090 256.4732 314.5167 334.1832 365.1270 378.5980 388.3750 397.7638 401.9527 433.7052 456.2031 533.8824 559.2476 599.3571 653.8360 666.4237 685.9987 731.3091 742.7981 742.8135 752.4106 784.1192 796.4424 796.5493 814.4010 843.6767 864.4852 864.6068 875.3941 907.2015 908.4470 933.1783 933.2601 977.1697 980.3096 983.9875 984.2871 1004.2036 1004.5915 1023.4484 1045.1169 1046.5178 1053.6142 1053.8558 1093.8192 1097.1462 1100.4282 1101.2984 1126.5993 1133.0535 1163.7083 1165.4876 1213.3058 1214.4812 1228.4367 1240.1114 1263.1813 1263.2877 1267.5389 1267.8530 1284.6463 1284.7815 1299.9579 1308.6505 1327.9194 1328.5419 1334.1603 1334.2239 1335.4045 1363.3288 1372.6234 1404.6361 1404.6557 1438.1354 1458.6429 1459.3248 1462.6952 1470.1054 1472.0047 1474.9784 1478.7311 1478.7351 1479.1218 1485.9847 1488.9378 1501.8103 1524.8010 1538.4362 1558.0576 1633.3423 1634.1211 2977.6845 2977.7065 2987.3042 2987.3448 2990.4849 2990.4965 3024.6344 3024.6368 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