Gaussian 09 GINC-KIMIK2070 CBGUSER 000261973 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,9,10,7,8,11,12,18,17,15,16,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s6;s9;s10;s1s11;s2s12;s3s12s15;s4s11s16;s13;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-425.inp" -scrdir="/scratch/" chk=000261973.chk nprocshared=4 mem=3GB #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 000261973 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R48 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 19 19 19 20 20 20 21 21 21 22 22 22 15 21 16 22 17 18 7 11 31 8 12 32 9 23 24 10 25 26 13 27 28 14 29 30 15 18 16 17 19 33 34 20 35 36 17 18 37 38 39 40 41 42 43 44 45 46 47 48 1.3917 1.4563 1.3917 1.4563 1.2187 1.2187 1.4823 1.3553 1.0273 1.4823 1.3553 1.0273 1.5336 1.1143 1.1229 1.5336 1.1143 1.1229 1.5352 1.1078 1.1091 1.5352 1.1078 1.1091 1.3827 1.5474 1.3827 1.5474 1.5262 1.1081 1.1088 1.5262 1.1081 1.1088 1.4445 1.4445 1.0965 1.0964 1.0961 1.0965 1.0964 1.0961 1.0938 1.0971 1.0902 1.0938 1.0971 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 15 16 7 7 11 8 8 12 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 13 13 27 8 8 8 14 14 29 5 5 15 6 6 16 9 9 9 19 19 33 10 10 10 20 20 35 1 1 11 2 2 12 3 3 12 4 4 11 13 13 13 37 37 38 14 14 14 40 40 41 1 1 1 43 43 44 2 2 2 46 46 47 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 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 21 21 21 21 21 21 22 22 22 22 22 22 21 22 11 31 31 12 32 32 9 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 18 18 16 17 17 19 33 34 33 34 34 20 35 36 35 36 36 11 17 17 12 18 18 12 15 15 11 16 16 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 113.9139 113.9144 124.4888 117.4131 118.0958 124.4896 117.4129 118.0952 110.1391 109.1299 109.4598 111.1323 110.9345 105.9434 110.1392 109.1301 109.46 111.1323 110.9344 105.9432 110.5661 110.7547 110.1988 109.6944 109.6646 105.8542 110.5661 110.7547 110.1989 109.6943 109.6646 105.8542 127.3205 113.2283 119.449 127.3213 113.2277 119.4488 111.4789 110.0242 109.8776 109.7103 109.6681 105.9303 111.4789 110.0242 109.8775 109.7103 109.6681 105.9302 119.2139 116.8924 123.7191 119.2142 116.8921 123.7191 116.9818 126.6014 116.4138 116.9819 126.6015 116.4136 111.722 111.1112 111.8116 107.252 107.3727 107.3237 111.722 111.1111 111.8116 107.2521 107.3727 107.3237 102.0418 109.3947 110.4529 110.931 112.0345 111.5758 102.042 109.3948 110.4529 110.931 112.0344 111.5757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 15 22 22 16 16 16 11 11 11 31 31 31 7 7 31 31 12 12 12 32 32 32 8 8 32 32 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 5 5 18 18 5 5 15 15 6 6 17 17 6 6 16 16 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 1 1 11 11 2 2 12 12 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 15 15 21 21 21 16 16 22 22 22 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 11 17 43 44 45 12 18 46 47 48 9 23 24 9 23 24 15 18 15 18 10 25 26 10 25 26 16 17 16 17 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 19 33 34 19 33 34 19 33 34 20 35 36 20 35 36 20 35 36 1 17 1 17 4 16 4 16 2 18 2 18 3 15 3 15 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 12 3 12 4 11 4 11 116.2972 -68.3255 -178.7182 63.7425 -59.4451 116.2982 -68.3241 -178.718 63.7427 -59.4449 156.1328 -81.6147 33.911 -23.3036 98.9488 -145.5255 0.9123 -178.5361 -179.6548 0.8968 156.1418 -81.6057 33.9199 -23.296 98.9565 -145.5179 0.9119 -178.5362 -179.6538 0.898 -179.8069 58.3827 -58.4068 59.1312 -62.6792 -179.4687 -58.4606 179.729 62.9395 -179.8061 58.3837 -58.406 59.1318 -62.6784 -179.468 -58.4596 179.7302 62.9406 -179.9549 -58.0063 58.251 -57.5224 64.4263 -179.3165 58.3296 -179.7217 -63.4645 -179.9543 -58.0055 58.2516 -57.5219 64.4269 -179.316 58.3301 -179.7212 -63.4641 -5.0539 179.9036 174.364 -0.6785 -8.1033 172.4773 172.4004 -7.019 -5.0533 179.9037 174.3643 -0.6787 -8.1064 172.4772 172.3976 -7.0188 -60.0981 -179.8357 60.2752 177.772 58.0344 -61.8546 61.8173 -57.9203 -177.8094 -60.0981 -179.8359 60.2752 177.7719 58.0341 -61.8548 61.8172 -57.9206 -177.8095 13.0958 -167.552 -171.7555 7.5966 13.0921 -167.5524 -171.7587 7.5968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 13616 LenP2D= 41466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.62D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00300 0.00303 0.00322 0.00325 0.00407 0.00419 0.00604 0.00688 0.00888 0.00947 0.01133 0.01163 0.01243 0.01528 0.01667 0.01735 0.01879 0.01895 0.01957 0.01961 0.02270 0.02766 0.03522 0.03531 0.03552 0.03578 0.03802 0.04297 0.04423 0.04480 0.04815 0.04818 0.04826 0.04841 0.05382 0.05391 0.05515 0.05516 0.05556 0.05556 0.08198 0.08202 0.08336 0.08340 0.09037 0.09079 0.09847 0.10055 0.10562 0.10651 0.12112 0.12117 0.12206 0.12215 0.12504 0.12581 0.14586 0.15766 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16011 0.16029 0.16043 0.16177 0.21380 0.21790 0.21877 0.21899 0.21904 0.21954 0.21996 0.22029 0.22732 0.24613 0.24890 0.24907 0.24973 0.24994 0.24999 0.26394 0.27500 0.27757 0.28067 0.28948 0.29013 0.29094 0.29283 0.29777 0.29934 0.31272 0.31277 0.32095 0.32148 0.32696 0.32699 0.32727 0.32732 0.32806 0.32808 0.32827 0.32831 0.33730 0.34038 0.34059 0.34074 0.34078 0.34082 0.34104 0.34114 0.34203 0.34312 0.34377 0.34382 0.34700 0.34787 0.35885 0.37421 0.37781 0.39291 0.40955 0.42511 0.43081 0.43191 0.46179 0.47159 0.50804 0.51801 0.53921 0.59207 0.72897 0.95977 RFO step: Lambda=-2.64431331D-07. 1 2 3 0.00191920 0.00000360 0.00000000 0.00000139 0.00000012 0.00000012 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 R48 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 A85 A86 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 2.67535 2.79755 2.67535 2.79755 2.44076 2.44076 2.78430 2.56796 1.95818 2.78430 2.56796 1.95818 2.91298 2.09794 2.08254 2.91297 2.09794 2.08254 2.92017 2.09826 2.09459 2.92017 2.09826 2.09459 2.65003 2.90419 2.65003 2.90418 2.91696 2.09575 2.09506 2.91696 2.09575 2.09506 2.71955 2.71955 2.09018 2.08837 2.09055 2.09018 2.08837 2.09055 2.08095 2.08251 2.09460 2.08095 2.08251 2.09460 2.02756 2.02757 2.26592 2.07087 1.94620 2.26591 2.07088 1.94621 1.92167 1.91666 1.90737 1.91514 1.94144 1.86061 1.92167 1.91666 1.90737 1.91515 1.94144 1.86061 1.95558 1.91467 1.90866 1.90538 1.91251 1.86482 1.95558 1.91467 1.90866 1.90538 1.91251 1.86482 2.23135 1.93478 2.11678 2.23135 1.93478 2.11679 1.96553 1.90741 1.90686 1.91205 1.91207 1.85673 1.96554 1.90741 1.90686 1.91205 1.91206 1.85673 2.08032 2.10700 2.09071 2.08031 2.10701 2.09071 2.04109 2.16747 2.07457 2.04109 2.16747 2.07457 1.93753 1.94302 1.93818 1.88154 1.87919 1.88172 1.93753 1.94302 1.93818 1.88154 1.87919 1.88172 1.83263 1.92419 1.93075 1.93332 1.91961 1.92177 1.83263 1.92419 1.93075 1.93332 1.91961 1.92177 2.28589 -0.96481 -3.08402 1.11607 -1.01379 2.28584 -0.96488 -3.08402 1.11606 -1.01380 2.89195 -1.28059 0.75462 -0.27210 1.83854 -2.40944 -0.03453 3.13206 3.12825 0.01166 2.89209 -1.28044 0.75476 -0.27192 1.83873 -2.40925 -0.03455 3.13208 3.12819 0.01164 3.10590 0.98669 -1.05321 0.99434 -1.12486 3.11842 -1.06018 3.10380 1.06390 3.10592 0.98671 -1.05320 0.99436 -1.12485 3.11843 -1.06016 3.10382 1.06391 3.13968 -1.01424 1.01078 -1.01897 1.11030 3.13532 1.01781 -3.13611 -1.11109 3.13965 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0.00290 0.00144 0.00149 0.00018 0.00024 -0.00121 -0.00122 -0.00118 -0.00125 -0.00126 -0.00121 -0.00112 -0.00113 -0.00108 -0.00121 -0.00122 -0.00117 -0.00125 -0.00126 -0.00121 -0.00112 -0.00113 -0.00108 -0.00040 -0.00045 -0.00045 -0.00038 -0.00043 -0.00043 -0.00050 -0.00054 -0.00055 -0.00040 -0.00045 -0.00045 -0.00038 -0.00043 -0.00043 -0.00050 -0.00054 -0.00055 0.00036 0.00112 0.00031 0.00106 -0.00039 -0.00029 -0.00035 -0.00024 0.00036 0.00112 0.00031 0.00107 -0.00038 -0.00029 -0.00034 -0.00025 -0.00092 -0.00095 -0.00089 -0.00090 -0.00093 -0.00088 -0.00084 -0.00087 -0.00082 -0.00091 -0.00094 -0.00089 -0.00090 -0.00093 -0.00087 -0.00084 -0.00087 -0.00081 0.00002 -0.00008 -0.00074 -0.00084 0.00003 -0.00008 -0.00073 -0.00084 2.67529 2.79779 2.67529 2.79779 2.44063 2.44063 2.78435 2.56780 1.95811 2.78435 2.56780 1.95811 2.91292 2.09795 2.08261 2.91292 2.09795 2.08261 2.92015 2.09820 2.09460 2.92015 2.09820 2.09460 2.65007 2.90412 2.65007 2.90412 2.91689 2.09573 2.09506 2.91689 2.09573 2.09506 2.71955 2.71955 2.09013 2.08834 2.09049 2.09013 2.08834 2.09049 2.08093 2.08248 2.09436 2.08093 2.08247 2.09436 2.02738 2.02740 2.26557 2.07108 1.94637 2.26556 2.07109 1.94638 1.92176 1.91658 1.90742 1.91526 1.94139 1.86046 1.92176 1.91658 1.90743 1.91527 1.94139 1.86046 1.95555 1.91470 1.90875 1.90539 1.91250 1.86473 1.95554 1.91470 1.90876 1.90539 1.91250 1.86473 2.23144 1.93498 2.11650 2.23143 1.93498 2.11650 1.96549 1.90744 1.90693 1.91202 1.91209 1.85668 1.96549 1.90744 1.90693 1.91202 1.91209 1.85668 2.08036 2.10686 2.09074 2.08035 2.10688 2.09074 2.04093 2.16740 2.07480 2.04092 2.16741 2.07480 1.93761 1.94311 1.93819 1.88148 1.87917 1.88163 1.93761 1.94311 1.93819 1.88148 1.87917 1.88163 1.83257 1.92404 1.93052 1.93293 1.91980 1.92238 1.83257 1.92404 1.93052 1.93293 1.91980 1.92238 2.28516 -0.96630 -3.08575 1.11491 -1.01545 2.28510 -0.96638 -3.08575 1.11491 -1.01545 2.89360 -1.27878 0.75624 -0.26912 1.84167 -2.40649 -0.03309 3.13355 3.12843 0.01189 2.89369 -1.27869 0.75633 -0.26900 1.84181 -2.40636 -0.03312 3.13357 3.12837 0.01187 3.10468 0.98547 -1.05439 0.99309 -1.12612 3.11721 -1.06130 3.10268 1.06282 3.10470 0.98549 -1.05437 0.99311 -1.12611 3.11722 -1.06128 3.10269 1.06283 3.13928 -1.01469 1.01033 -1.01935 1.10987 3.13489 1.01731 -3.13665 -1.11163 3.13925 -1.01472 1.01030 -1.01938 1.10984 3.13486 1.01729 -3.13668 -1.11166 -0.05845 -3.09122 3.05575 0.02299 0.00262 -3.12839 -3.11583 0.03634 -0.05849 -3.09123 3.05567 0.02293 0.00236 -3.12838 -3.11606 0.03639 -1.04518 -3.14145 1.04488 3.11138 1.01511 -1.08174 1.08084 -1.01542 -3.11227 -1.04519 -3.14146 1.04487 3.11137 1.01510 -1.08175 1.08083 -1.01544 -3.11229 0.06433 -3.08897 3.09541 -0.05788 0.06410 -3.08889 3.09516 -0.05783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000023 0.008974 0.001919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.328219e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 19 19 19 20 20 20 21 21 21 22 22 22 15 21 16 22 17 18 7 11 31 8 12 32 9 23 24 10 25 26 13 27 28 14 29 30 15 18 16 17 19 33 34 20 35 36 17 18 37 38 39 40 41 42 43 44 45 46 47 48 1.4157 1.4804 1.4157 1.4804 1.2916 1.2916 1.4734 1.3589 1.0362 1.4734 1.3589 1.0362 1.5415 1.1102 1.102 1.5415 1.1102 1.102 1.5453 1.1103 1.1084 1.5453 1.1103 1.1084 1.4023 1.5368 1.4023 1.5368 1.5436 1.109 1.1087 1.5436 1.109 1.1087 1.4391 1.4391 1.1061 1.1051 1.1063 1.1061 1.1051 1.1063 1.1012 1.102 1.1084 1.1012 1.102 1.1084 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 A85 A86 15 16 7 7 11 8 8 12 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 13 13 27 8 8 8 14 14 29 5 5 15 6 6 16 9 9 9 19 19 33 10 10 10 20 20 35 1 1 11 2 2 12 3 3 12 4 4 11 13 13 13 37 37 38 14 14 14 40 40 41 1 1 1 43 43 44 2 2 2 46 46 47 1 2 5 5 5 6 6 6 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116.9456 124.1871 118.8643 111.0123 111.3271 111.0494 107.8043 107.6698 107.8148 111.0123 111.327 111.0495 107.8043 107.6697 107.8148 105.0021 110.248 110.6241 110.7711 109.9854 110.1096 105.002 110.2481 110.624 110.7713 109.9853 110.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 21 21 15 15 15 22 22 16 16 16 11 11 11 31 31 31 7 7 31 31 12 12 12 32 32 32 8 8 32 32 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 5 5 18 18 5 5 15 15 6 6 17 17 6 6 16 16 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 1 1 11 11 2 2 12 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 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 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 15 15 21 21 21 16 16 22 22 22 7 7 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 11 17 43 44 45 12 18 46 47 48 9 23 24 9 23 24 15 18 15 18 10 25 26 10 25 26 16 17 16 17 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 19 33 34 19 33 34 19 33 34 20 35 36 20 35 36 20 35 36 1 17 1 17 4 16 4 16 2 18 2 18 3 15 3 15 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 12 3 12 4 11 4 130.9717 -55.2797 -176.7011 63.9459 -58.0857 130.9689 -55.2836 -176.7016 63.9454 -58.0863 165.6967 -73.3724 43.2364 -15.5902 105.3406 -138.0505 -1.9783 179.454 179.2356 0.6679 165.7045 -73.364 43.2447 -15.5801 105.3513 -138.04 -1.9796 179.4552 179.2321 0.6668 177.9547 56.5332 -60.3446 56.9717 -64.4498 178.6724 -60.7438 177.8347 60.9569 177.9559 56.5342 -60.3437 56.9725 -64.4491 178.6729 -60.7426 177.8357 60.9578 179.8904 -58.1119 57.9136 -58.3825 63.6153 179.6407 58.3162 -179.6861 -63.6606 179.8887 -58.1135 57.9119 -58.384 63.6138 179.6392 58.3146 -179.6875 -63.6622 -3.3697 -177.1776 175.0642 1.2562 0.1725 -179.2274 -178.5041 2.096 -3.3717 -177.1785 175.0595 1.2526 0.1568 -179.2261 -178.5175 2.0995 -59.8321 -179.9376 59.9185 178.3205 58.215 -61.9288 61.9759 -58.1296 -178.2734 -59.833 -179.9385 59.9177 178.3196 58.2141 -61.9297 61.975 -58.1305 -178.2743 3.6847 -176.9803 177.3963 -3.2687 3.6711 -176.9756 177.3815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 284.1821999999998 AuxInfo=1/0/N:19,20,21,22,13,14,9,10,7,8,11,12,18,17,15,16,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s6;s9;s10;s1s11;s2s12;s3s12s15;s4s11s16;s13;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.630666 0.000000 2.824087 4.755873 0.000000 4.755864 2.824081 5.363454 0.000000 2.888655 4.822475 4.825965 2.644735 0.000000 4.822466 2.888687 2.644724 4.825985 5.606962 0.000000 2.738094 6.226744 5.310300 4.118071 1.482259 6.630864 0.000000 6.226748 2.738160 4.118061 5.310352 6.630895 1.482263 7.799680 0.000000 4.166184 7.159490 6.764196 4.778161 2.472716 7.918778 1.533594 8.990588 0.000000 7.159514 4.166316 4.778136 6.764301 7.918855 2.472720 8.990627 1.533596 10.193075 0.000000 2.393138 3.801373 3.625347 2.364459 1.355286 4.259289 2.511759 5.332313 3.738758 6.604050 0.000000 3.801371 2.393150 2.364457 3.625357 4.259288 1.355289 5.332288 2.511774 6.603984 3.738797 2.914773 0.000000 4.776069 8.581020 7.563668 6.279531 3.830967 9.057562 2.522479 10.229824 1.535206 11.359082 4.991546 7.785261 0.000000 8.581046 4.776201 6.279512 7.563783 9.057650 3.830974 10.229875 2.522483 11.359101 1.535208 7.785331 4.991582 12.601622 0.000000 1.391663 4.257277 2.381366 3.598704 2.453794 3.720475 3.035440 5.041032 4.461734 6.128744 1.382743 2.543503 5.435251 7.473977 0.000000 4.257273 1.391666 3.598704 2.381369 3.720479 2.453811 5.041020 3.035481 6.128708 4.461821 2.543503 1.382749 7.473939 5.435337 2.875216 0.000000 2.416968 3.810025 1.218684 4.157783 3.772632 2.425958 4.479649 3.854244 5.890326 4.825923 2.493193 1.547358 6.861935 6.235323 1.444473 2.531831 0.000000 3.810018 2.416969 4.157778 1.218685 2.425966 3.772646 3.854241 4.479692 4.825913 5.890418 1.547359 2.493199 6.235311 6.862033 2.531829 1.444475 2.949011 0.000000 6.244171 9.627896 9.005667 7.200882 5.002721 10.355535 3.884400 11.452801 2.530212 12.594012 6.246510 9.068989 1.526198 13.775248 6.827538 8.632486 8.252256 7.336042 0.000000 9.627936 6.244334 7.200854 9.005814 10.355654 5.002728 11.452879 3.884403 12.594060 2.530215 9.069085 6.246557 13.775274 1.526198 8.632539 6.827647 7.336058 8.252382 14.958953 0.000000 1.456272 6.501058 3.003141 5.685405 3.864328 5.366004 3.529102 6.818522 4.981842 7.706407 3.422171 4.499844 5.349339 9.166981 2.387573 5.114117 3.018290 4.758952 6.873236 10.175345 0.000000 6.501059 1.456274 5.685416 3.003140 5.366006 3.864380 6.818515 3.529193 7.706417 4.981957 4.499843 3.422195 9.166983 5.349471 5.114122 2.387583 4.758969 3.018285 10.175359 6.873376 7.201356 0.000000 2.896001 6.702376 5.420067 4.594560 2.126348 6.942129 1.114316 8.162722 2.196774 9.379491 2.975010 5.668846 2.781562 10.650611 3.316725 5.466202 4.706865 4.321269 4.202490 11.887515 3.206390 7.148161 0.000000 2.067339 6.399674 4.810082 4.691691 2.137023 6.391729 1.122863 7.650865 2.200747 8.703186 2.699972 5.185730 2.776687 10.019077 2.753969 5.145371 4.136100 4.178369 4.199456 11.142623 3.012665 7.183966 1.786033 0.000000 6.702343 2.895916 4.594552 5.419998 6.942065 2.126353 8.162644 1.114316 9.379387 2.196775 5.668784 2.974966 10.650503 2.781570 5.466160 3.316652 4.321245 4.706792 11.887389 4.202494 7.148149 3.206336 8.415851 8.130347 0.000000 6.399711 2.067530 4.691697 4.810239 6.391841 2.137029 7.650937 1.122863 8.703214 2.200747 5.185829 2.700033 10.019089 2.776680 5.145431 2.754103 4.178403 4.136239 11.142602 4.199456 7.184014 3.012902 8.130495 7.568067 1.786030 0.000000 4.919057 7.259806 7.374260 4.634168 2.726696 8.329570 2.187076 9.310452 1.107826 10.606184 4.081208 6.982024 2.174960 11.696045 5.016024 6.334632 6.422429 4.934611 2.757172 13.002804 5.640705 7.611616 2.565980 3.124502 9.595494 8.976348 0.000000 4.476356 6.967536 6.930825 4.712709 2.718836 7.866587 2.180938 8.854234 1.109070 10.004329 3.871604 6.584608 2.175506 11.114621 4.653456 6.046409 6.007457 4.794423 2.763615 12.317699 5.526468 7.628559 3.114752 2.561626 9.333063 8.459555 1.768793 0.000000 7.259816 4.919127 4.634143 7.374297 8.329593 2.726706 9.310442 2.187077 10.606141 1.107827 6.982043 4.081222 11.695987 2.174961 6.334641 5.016059 4.934607 6.422461 13.002720 2.757170 7.611581 5.640734 9.595548 8.976274 2.565975 3.124502 11.049642 10.507493 0.000000 6.967592 4.476578 4.712676 6.931024 7.866746 2.718835 8.854343 2.180941 10.004391 1.109070 6.584746 3.871683 11.114658 2.175507 6.046490 4.653620 4.794452 6.007638 12.317697 2.763621 7.628560 5.526664 9.333233 8.459601 3.114754 2.561636 10.507594 9.733478 1.768794 0.000000 3.910567 4.807414 5.667391 2.221766 1.027317 6.097267 2.157459 6.950863 2.580591 8.307538 2.050266 4.750052 4.081416 9.323180 3.345466 3.931837 4.542495 2.503128 5.014059 10.678795 4.858598 5.180489 2.760983 2.995022 7.198388 6.580431 2.461377 2.701963 8.807089 8.300932 0.000000 4.807390 3.910597 2.221741 5.667399 6.097246 1.027316 6.950806 2.157459 8.307427 2.580565 4.750036 2.050262 9.323055 4.081404 3.931816 3.345475 2.503107 4.542497 10.678634 5.014036 5.180472 4.858646 7.198439 6.580283 2.761031 2.995001 8.807042 8.300730 2.461389 2.701883 6.710019 0.000000 4.871656 8.945540 7.650987 6.612917 4.127846 9.300797 2.753268 10.523322 2.179367 11.682750 5.248286 8.031767 1.108065 12.959847 5.605112 7.779605 7.022553 6.545479 2.167441 14.152511 5.147041 9.430170 2.546731 3.097770 10.861555 10.403280 2.543435 3.095703 11.938099 11.511431 4.435243 9.521473 0.000000 4.434027 8.711650 7.233376 6.668046 4.124955 8.894132 2.753260 10.126293 2.178040 11.144081 5.091041 7.693934 1.108800 12.441557 5.290173 7.549786 6.652420 6.442437 2.167450 13.530086 5.033480 9.445085 3.106182 2.537267 10.634876 9.963732 3.094188 2.535388 11.444175 10.814176 4.572584 9.062029 1.769655 0.000000 8.945539 4.871688 6.612904 7.651007 9.300809 4.127854 10.523308 2.753266 11.682711 2.179369 8.031772 5.248286 12.959795 1.108064 7.779604 5.605123 6.545474 7.022566 14.152439 2.167441 9.430158 5.147070 10.861601 10.403205 2.546735 3.097750 11.938101 11.511338 2.543440 3.095704 9.521509 4.435266 13.251758 12.872649 0.000000 8.711689 4.434223 6.668029 7.233563 8.894273 4.124960 10.126391 2.753267 11.144144 2.178042 7.694049 5.091098 12.441598 1.108801 7.549849 5.290306 6.442461 6.652577 13.530098 2.167451 9.445104 5.033709 10.635031 9.963765 3.106200 2.537264 11.444278 10.814183 3.094189 2.535385 9.062217 4.572553 12.872740 12.318695 1.769655 0.000000 6.489799 9.536241 9.170067 7.206714 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3.947376 2.013445 5.648620 5.945512 1.036225 6.909032 2.169980 8.294343 2.576224 4.591673 1.988209 9.425852 4.096116 3.771413 3.323653 2.334229 4.436837 10.799105 5.037163 4.890666 5.128346 7.075753 6.710915 2.815535 2.960440 8.632471 8.370187 2.451312 2.666278 6.462436 0.000000 5.144670 8.966111 7.969381 6.454407 4.133282 9.403706 2.785330 10.663760 2.179434 11.868528 5.308523 8.116631 1.109025 13.206480 5.782097 7.799006 7.214829 6.494099 2.181381 14.436158 5.696806 9.171279 2.547025 3.157936 10.844501 10.715655 2.530025 3.095944 11.931068 11.862535 4.457028 9.541484 0.000000 4.836651 8.946227 7.676424 6.546883 4.152747 9.228541 2.783117 10.524607 2.178755 11.627869 5.242053 7.977240 1.108658 13.005210 5.594508 7.752451 6.997681 6.492474 2.181121 14.157124 5.626329 9.394629 3.095720 2.602864 10.882752 10.509178 3.093325 2.534786 11.752422 11.457677 4.582103 9.310588 1.775571 0.000000 8.966105 5.144597 6.454418 7.969334 9.403668 4.133294 10.663739 2.785338 11.868480 2.179434 8.116601 5.308510 13.206452 1.109025 7.798996 5.782048 6.494109 7.214776 14.436106 2.181381 9.171187 5.696587 10.844542 10.715608 2.547048 3.157934 11.931026 11.862442 2.530015 3.095943 9.541424 4.457072 13.340279 13.284673 0.000000 8.946224 4.836635 6.546909 7.676405 9.228549 4.152730 10.524621 2.783099 11.627846 2.178755 7.977244 5.242049 13.005202 1.108658 7.752445 5.594509 6.492461 6.997693 14.157088 2.181120 9.394529 5.626212 10.882826 10.509169 3.095709 2.602827 11.752402 11.457607 3.093325 2.534794 9.310601 4.582064 13.284692 13.031057 1.775571 0.000000 6.870866 9.671877 9.531861 6.948431 5.211423 10.617201 4.266229 11.740880 2.836202 12.970719 6.495007 9.299119 2.197832 14.213859 7.264429 8.729779 8.642626 7.341337 1.106076 15.467649 7.873060 9.914100 4.794567 4.485165 12.068446 11.513915 3.162947 2.617010 13.269085 12.809277 5.128439 10.899578 3.107704 2.546716 14.477080 14.063647 0.000000 7.235256 10.725449 10.069064 8.021832 5.979441 11.425927 4.755238 12.639949 3.532968 13.850891 7.257429 10.114830 2.201082 15.159907 7.856634 9.670608 9.287578 8.291913 1.105118 16.394252 7.952854 10.924683 4.905688 4.956572 12.904416 12.545375 3.813482 3.818669 14.023416 13.740523 6.063779 11.611636 2.526955 2.526250 15.370290 15.119033 1.786671 0.000000 7.093159 9.691354 9.771610 6.861799 5.196760 10.771663 4.268518 11.867492 2.837530 13.189133 6.550026 9.420632 2.198448 14.400310 7.411612 8.772366 8.821318 7.343746 1.106272 15.725919 7.924642 9.702417 4.458756 4.831199 12.034751 11.704760 2.611982 3.167294 13.429466 13.175729 5.017277 11.099565 2.547234 3.107882 14.529418 14.301336 1.786072 1.786949 0.000000 9.671921 6.870877 6.948503 9.531877 10.617264 5.211422 11.740956 4.266224 12.970755 2.836211 9.299170 6.495033 14.213916 2.197831 8.729816 7.264466 7.341354 8.642685 15.467680 1.106076 9.914007 7.872957 12.068583 11.513969 4.794578 4.485132 13.269121 12.809263 3.162980 2.617004 10.899651 5.128403 14.477165 14.063716 3.107704 2.546709 15.376454 16.346500 15.758666 0.000000 10.725466 7.235226 8.021874 10.069045 11.425938 5.979441 12.639976 4.755234 13.850883 3.532969 10.114840 7.257433 15.159920 2.201081 9.670619 7.856627 8.291923 9.287582 16.394238 1.105118 10.924582 7.952685 12.904501 12.545381 4.905701 4.956547 14.023407 13.740470 3.813490 3.818663 11.611643 6.063776 15.370328 15.119060 2.526949 2.526255 16.346457 17.312420 16.581484 1.786671 0.000000 9.691378 7.093125 6.861838 9.771597 10.771674 5.196769 11.867523 4.268523 13.189134 2.837527 9.420643 6.550033 14.400335 2.198449 8.772383 7.411602 7.343769 8.821316 15.725922 1.106272 9.702314 7.924466 12.034845 11.704764 4.458786 4.831184 13.429472 13.175681 2.611994 3.167266 11.099565 5.017298 14.529472 14.301372 2.547241 3.107883 15.758638 16.581502 15.968125 1.786072 1.786949 0.000000 2.061109 7.643775 3.902401 6.764381 4.644158 6.304901 4.116186 7.767415 5.481378 8.453114 4.371106 5.545688 5.667035 9.970083 3.340012 6.236967 4.050478 5.798887 7.194655 10.833375 1.101192 8.423158 3.739404 3.514119 8.104793 8.270395 6.184518 6.037259 8.139033 8.364707 5.670967 5.878372 5.407005 5.240315 10.216665 10.401849 7.651806 7.559077 7.768259 10.811353 11.893145 10.633178 0.000000 2.129609 6.601028 2.300385 6.412925 4.885996 4.782250 4.901947 6.218123 6.415040 6.771423 4.111055 4.286995 6.952036 8.287293 2.776793 5.268772 2.818765 5.245100 8.487815 9.091771 1.102015 7.494301 4.659243 4.411621 6.569725 6.844827 7.011042 6.851619 6.379281 6.722919 5.858245 4.221704 6.784986 6.623826 8.535261 8.798953 8.853932 9.001941 8.976633 9.101890 10.154795 8.846628 1.813225 0.000000 2.139186 6.585583 3.456331 5.854432 4.111684 5.426621 3.981382 6.808557 5.457858 7.654204 3.652098 4.630761 5.953636 9.092412 2.742830 5.233598 3.353985 4.880774 7.481416 10.084653 1.108413 7.163895 3.402609 3.828438 6.932840 7.372289 5.872919 6.130604 7.318906 7.791527 5.036733 5.144603 5.582645 5.854957 9.167625 9.552823 8.016307 7.995321 7.819232 10.235102 11.089690 9.875345 1.809846 1.811892 0.000000 7.643802 2.061108 6.764349 3.902520 6.304961 4.644107 7.767479 4.116081 8.453187 5.481260 5.545736 4.371091 9.970157 5.666873 6.236993 3.340017 5.798893 4.050514 10.833444 7.194494 8.423148 1.101192 8.104872 8.270433 3.739181 3.514105 8.139111 8.364776 6.184353 6.037220 5.878431 5.670925 10.216738 10.401924 5.406785 5.240186 10.811410 11.893217 10.633253 7.651687 7.558898 7.768080 9.447536 8.439583 8.204157 0.000000 6.601076 2.129610 6.412904 2.300582 4.782334 4.885957 6.218206 4.901859 6.771536 6.414962 4.287062 4.111046 8.287396 6.951917 5.268814 2.776799 5.245119 2.818816 9.091881 8.487706 7.494312 1.102015 6.569783 6.844904 4.659000 4.411646 6.379379 6.723064 7.010900 6.851646 4.221787 5.858219 8.535334 8.799072 6.784785 6.623752 9.102013 10.154901 8.846728 8.853886 9.001811 8.976491 8.439606 7.730552 7.231530 1.813226 0.000000 6.585651 2.139186 5.854349 3.456607 5.426761 4.111596 6.808706 3.981211 7.654399 5.457640 4.630875 3.652073 9.092604 5.953374 5.233671 2.742843 4.880807 3.354064 10.084860 7.481144 7.163921 1.108414 6.933004 7.372385 3.402297 3.828393 7.319132 7.791714 5.872636 6.130471 5.144733 5.036673 9.167814 9.552998 5.582320 5.854746 10.235297 11.089897 9.875570 8.016085 7.995031 7.818931 8.204189 7.231546 6.778416 1.809845 1.811892 0.000000 0.5552439 0.1054169 0.0907395 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= 250 250 250 250 250 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 13448 LenP2D= 40964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.93D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 249 250 251 251 251 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1033.85085684147 -1033.99400615549 -0.143149314020 -1034.06965906427 -0.075652908778 -1033.51213192476 0.557527139511 -1034.26683967129 -0.754707746536 -1034.31299716853 -0.046157497231 -1034.31496106887 -0.001963900344 -1034.31505943905 -0.000098370177 -1034.31511479736 -0.000055358312 -1034.31511857910 -0.000003781739 -1034.31498140226 0.000137176836 -1034.31498576522 -0.000004362956 -1034.31497346277 0.000012302452 -1034.31498593833 -0.000012475563 -1034.31498677395 -0.000000835622 -1034.31498677532 -0.000000001364 -1034.31498677556 -0.000000000245 -1034.31498677558 -0.000000000018 -1034.31498677562 -0.000000000045 -1034.31498678 19 1.030293939162e+03 -6.105474952182e+03 2.195524567156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. 4.81544740e-05 -4.28971949e-05 -5.80133685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004604580 -0.008676339 0.006811483 0.004608423 0.008671474 0.006811985 0.024023647 -0.084803997 -0.005910438 -0.024023276 0.084802390 -0.005909855 -0.009342236 -0.011831898 0.003922992 0.009342972 0.011834345 0.003923164 0.001818461 -0.002626302 0.005996597 -0.001822575 0.002626755 0.005996495 0.001641876 -0.001278503 -0.001452618 -0.001641729 0.001279376 -0.001452518 0.014103184 0.014355396 -0.000678568 -0.014102657 -0.014350493 -0.000677025 -0.000266568 -0.001665071 -0.000523052 0.000265249 0.001664988 -0.000522282 0.004056152 -0.002878054 0.003528822 -0.004051896 0.002875905 0.003525903 -0.010597253 0.089157607 0.005321397 0.010596312 -0.089157388 0.005325065 -0.006201623 -0.001789534 0.001873416 0.006201099 0.001789360 0.001872969 -0.001649171 -0.011350303 0.009182690 0.001647744 0.011347906 0.009182579 -0.002274877 0.001534301 0.001762626 -0.002714500 0.013661037 -0.006916747 0.002274575 -0.001534743 0.001762856 0.002712555 -0.013658029 -0.006917922 -0.001065008 0.000843853 -0.002289132 0.001173269 -0.001835958 -0.000090919 0.001064380 -0.000843110 -0.002289262 -0.001173369 0.001836017 -0.000090246 0.006806129 0.000522216 -0.001539449 -0.006805871 -0.000522986 -0.001539231 0.000504639 0.000475572 -0.001038035 0.001085374 0.000571852 0.000176704 -0.000504683 -0.000475536 -0.001038283 -0.001085211 -0.000572081 0.000176511 0.002518506 0.001765976 0.005561249 -0.005361573 -0.003149908 0.000751643 -0.000903677 0.005106943 -0.004231253 -0.002518140 -0.001766690 0.005561305 0.005361770 0.003149835 0.000751858 0.000903595 -0.005106558 -0.004232127 -0.004127975 -0.007142965 -0.006383594 0.001556532 -0.003331499 -0.003394777 -0.003991788 0.003589960 -0.010443094 0.004128266 0.007143071 -0.006382737 -0.001556175 0.003331355 -0.003394518 0.003991703 -0.003589547 -0.010442632 0.089157607 0.015701476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1034.34347568985 -1034.34352204635 -0.000046356498 -1034.34350551114 0.000016535211 -1034.34352151496 -0.000016003821 -1034.34370084495 -0.000179329993 -1034.34370162000 -0.000000775048 -1034.34368939084 0.000012229158 -1034.34370440315 -0.000015012313 -1034.34370501433 -0.000000611175 -1034.34370502472 -0.000000010387 -1034.34370502538 -0.000000000667 -1034.34370502544 -0.000000000054 -1034.34370502544 -0.000000000007 -1034.34370503 13 1.029276893576e+03 -6.048157869425e+03 2.167491710642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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-0.027551 -0.027629 -0.687824 -0.687824 -0.521375 -0.521371 0.210553 0.258284 0.210556 0.258277 0.196242 0.213911 0.196250 0.213907 0.347324 0.347328 0.195159 0.201140 0.195160 0.201138 0.213033 0.218888 0.210348 0.213032 0.218888 0.210349 0.223421 0.275746 0.201835 0.223424 0.275737 0.201835 0.00000 5.66542931e-05 4.94728481e-05 -9.68714682e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0001 -2.4622 2.4622 -100.5597 -140.8652 -132.4360 4.1821 0.0005 -0.0016 24.0606 -16.2449 -7.8157 4.1821 0.0005 -0.0016 -0.0013 0.0196 -62.5641 0.0011 0.0070 -18.7152 -0.0010 0.0037 -48.5582 -11.1522 -12477.4175 -2233.2534 -358.0776 187.1093 0.0606 296.1507 -0.0386 0.0599 -0.0325 -2553.0902 -2253.7827 -435.5029 -0.0172 0.0276 55.5244 0 -1034.343705 3.746E-9 4.371E-5 17.8884696,-12.0776903,-5.8107793,3.1092891,0.0003529,-0.001167 C01 [X(C16H26N2O4)] 0.0000567 0.0000495 -0.9687147 @ -0.000002147 0.000102522 0.000037580 0.000001553 -0.000101107 0.000037491 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AuxInfo=1/0/N:19,20,21,22,13,14,9,10,7,8,11,12,18,17,15,16,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s6;s9;s10;s1s11;s2s12;s3s12s15;s4s11s16;s13;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000261973 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:19,20,21,22,13,14,9,10,7,8,11,12,18,17,15,16,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s6;s9;s10;s1s11;s2s12;s3s12s15;s4s11s16;s13;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29588.inp" -scrdir="/scratch/" chk=000261973-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 000261973 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000198 0.000050 0.069549 0.025018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.029681e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1817.0455391950 272 632 272 84 84 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 48 48 48 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 0 0 284.1821999999998 AuxInfo=1/0/N:19,20,21,22,13,14,9,10,7,8,11,12,18,17,15,16,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s6;s9;s10;s1s11;s2s12;s3s12s15;s4s11s16;s13;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.787003 0.000000 2.892878 4.842964 0.000000 4.842964 2.892887 5.491495 0.000000 2.931952 4.867629 4.880340 2.608570 0.000000 4.867623 2.931935 2.608575 4.880332 5.575068 0.000000 2.910775 6.311951 5.504025 4.043590 1.473389 6.702958 0.000000 6.311943 2.910739 4.043599 5.504003 6.702947 1.473390 7.944669 0.000000 4.403556 7.201585 6.978932 4.570752 2.471509 8.000618 1.541480 9.153825 0.000000 7.201599 4.403545 4.570784 6.978932 8.000638 2.471509 9.153856 1.541479 10.420541 0.000000 2.430554 3.872848 3.661842 2.414333 1.358905 4.224534 2.565589 5.397050 3.790742 6.663014 0.000000 3.872843 2.430548 2.414334 3.661839 4.224535 1.358904 5.397060 2.565583 6.662997 3.790751 2.881506 0.000000 5.107149 8.681577 7.908643 6.103081 3.851360 9.245161 2.559747 10.478521 1.545287 11.682134 5.090594 7.939371 0.000000 8.681584 5.107118 6.103109 7.908623 9.245163 3.851360 10.478535 2.559744 11.682115 1.545288 7.939372 5.090594 13.004599 0.000000 1.415735 4.374649 2.414154 3.693902 2.480244 3.711415 3.163329 5.092704 4.614363 6.142085 1.402336 2.562855 5.664938 7.556823 0.000000 4.374652 1.415734 3.693907 2.414158 3.711418 2.480239 5.092712 3.163310 6.142074 4.614370 2.562859 1.402336 7.556821 5.664927 2.960716 0.000000 2.481353 3.852806 1.291595 4.203010 3.754640 2.386505 4.593298 3.835821 6.014926 4.759125 2.458225 1.536828 7.099369 6.214131 1.439121 2.562532 0.000000 3.852813 2.481360 4.203018 1.291594 2.386504 3.754637 3.835822 4.593281 4.759115 6.014943 1.536829 2.458225 6.214126 7.099365 2.562531 1.439123 2.916169 0.000000 6.603064 9.704239 9.360057 6.965278 5.041328 10.549316 3.940579 11.715539 2.570057 12.963463 6.353316 9.220483 1.543590 14.234564 7.072518 8.696612 8.494130 7.298088 0.000000 9.704263 6.603043 6.965324 9.360047 10.549339 5.041329 11.715576 3.940577 12.963465 2.570057 9.220502 6.353325 14.234588 1.543590 8.696629 7.072521 7.298102 8.494145 15.500213 0.000000 1.480397 6.634106 2.977476 5.970101 4.126105 5.271191 3.944542 6.722385 5.438472 7.463498 3.601958 4.512145 5.909709 8.962705 2.458583 5.241500 3.047147 4.923327 7.451286 9.881649 0.000000 6.634146 1.480398 5.970065 2.977646 5.271272 4.126052 6.722468 3.944433 7.463599 5.438356 4.512211 3.601944 8.962803 5.909554 5.241539 2.458590 4.923342 3.047197 9.881750 7.451134 7.410817 0.000000 2.975370 6.718252 5.595798 4.580041 2.124250 6.932959 1.110184 8.202332 2.182678 9.402846 2.992516 5.669096 2.782689 10.741916 3.378236 5.464556 4.779233 4.295533 4.226515 11.971582 3.614045 7.021628 0.000000 2.386016 6.625241 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3.947375 2.013445 5.648620 5.945513 1.036224 6.909033 2.169979 8.294343 2.576224 4.591674 1.988209 9.425852 4.096116 3.771413 3.323653 2.334229 4.436836 10.799105 5.037163 4.890667 5.128346 7.075753 6.710915 2.815535 2.960440 8.632472 8.370186 2.451312 2.666278 6.462436 0.000000 5.144669 8.966111 7.969381 6.454408 4.133283 9.403706 2.785330 10.663760 2.179435 11.868528 5.308523 8.116631 1.109026 13.206480 5.782097 7.799007 7.214829 6.494099 2.181382 14.436158 5.696806 9.171280 2.547025 3.157936 10.844501 10.715656 2.530025 3.095945 11.931069 11.862535 4.457027 9.541484 0.000000 4.836650 8.946227 7.676425 6.546884 4.152748 9.228541 2.783117 10.524607 2.178756 11.627870 5.242053 7.977241 1.108658 13.005210 5.594509 7.752451 6.997681 6.492475 2.181121 14.157125 5.626329 9.394630 3.095720 2.602865 10.882752 10.509179 3.093325 2.534787 11.752423 11.457677 4.582103 9.310589 1.775572 0.000000 8.966105 5.144597 6.454418 7.969334 9.403668 4.133294 10.663739 2.785338 11.868480 2.179433 8.116601 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10.725467 7.235226 8.021874 10.069045 11.425939 5.979442 12.639976 4.755234 13.850884 3.532969 10.114841 7.257433 15.159920 2.201082 9.670619 7.856628 8.291924 9.287582 16.394239 1.105119 10.924583 7.952686 12.904501 12.545381 4.905701 4.956547 14.023408 13.740470 3.813490 3.818664 11.611644 6.063775 15.370329 15.119061 2.526950 2.526256 16.346457 17.312420 16.581484 1.786671 0.000000 9.691378 7.093125 6.861838 9.771597 10.771674 5.196769 11.867522 4.268523 13.189134 2.837527 9.420643 6.550032 14.400335 2.198449 8.772383 7.411602 7.343769 8.821315 15.725922 1.106272 9.702314 7.924466 12.034845 11.704764 4.458786 4.831184 13.429473 13.175680 2.611993 3.167266 11.099565 5.017297 14.529472 14.301372 2.547242 3.107883 15.758638 16.581501 15.968125 1.786071 1.786949 0.000000 2.061109 7.643775 3.902401 6.764382 4.644158 6.304901 4.116186 7.767415 5.481378 8.453114 4.371107 5.545688 5.667035 9.970084 3.340013 6.236968 4.050478 5.798888 7.194655 10.833375 1.101192 8.423159 3.739404 3.514119 8.104793 8.270396 6.184518 6.037259 8.139033 8.364707 5.670967 5.878373 5.407005 5.240315 10.216665 10.401849 7.651806 7.559077 7.768259 10.811353 11.893146 10.633178 0.000000 2.129609 6.601027 2.300385 6.412925 4.885996 4.782250 4.901947 6.218122 6.415040 6.771423 4.111055 4.286995 6.952036 8.287293 2.776793 5.268772 2.818765 5.245100 8.487816 9.091771 1.102016 7.494301 4.659243 4.411621 6.569724 6.844827 7.011042 6.851619 6.379281 6.722918 5.858245 4.221704 6.784986 6.623827 8.535261 8.798953 8.853932 9.001941 8.976633 9.101890 10.154794 8.846628 1.813225 0.000000 2.139185 6.585583 3.456331 5.854431 4.111684 5.426620 3.981382 6.808557 5.457857 7.654204 3.652098 4.630761 5.953636 9.092413 2.742831 5.233599 3.353985 4.880774 7.481416 10.084653 1.108413 7.163895 3.402609 3.828438 6.932840 7.372290 5.872919 6.130604 7.318906 7.791527 5.036733 5.144604 5.582644 5.854957 9.167625 9.552823 8.016307 7.995321 7.819231 10.235103 11.089691 9.875345 1.809846 1.811893 0.000000 7.643803 2.061109 6.764350 3.902519 6.304962 4.644108 7.767479 4.116082 8.453187 5.481260 5.545736 4.371092 9.970156 5.666873 6.236993 3.340017 5.798893 4.050514 10.833445 7.194494 8.423149 1.101192 8.104872 8.270433 3.739182 3.514105 8.139112 8.364776 6.184353 6.037221 5.878432 5.670925 10.216738 10.401925 5.406785 5.240186 10.811410 11.893217 10.633253 7.651687 7.558898 7.768080 9.447537 8.439584 8.204158 0.000000 6.601075 2.129610 6.412904 2.300581 4.782334 4.885957 6.218206 4.901860 6.771536 6.414962 4.287062 4.111046 8.287395 6.951917 5.268814 2.776798 5.245119 2.818816 9.091881 8.487706 7.494311 1.102015 6.569783 6.844903 4.659000 4.411647 6.379380 6.723063 7.010900 6.851647 4.221788 5.858218 8.535334 8.799072 6.784785 6.623753 9.102013 10.154901 8.846728 8.853886 9.001812 8.976491 8.439606 7.730552 7.231530 1.813226 0.000000 6.585650 2.139186 5.854349 3.456606 5.426761 4.111596 6.808706 3.981211 7.654398 5.457639 4.630874 3.652073 9.092603 5.953374 5.233671 2.742843 4.880806 3.354063 10.084860 7.481144 7.163920 1.108413 6.933004 7.372384 3.402297 3.828392 7.319133 7.791713 5.872636 6.130472 5.144734 5.036673 9.167814 9.552998 5.582319 5.854746 10.235297 11.089897 9.875570 8.016085 7.995032 7.818931 8.204188 7.231545 6.778415 1.809846 1.811892 0.000000 C16H26N2O4 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 0 0 284.1821999999998 AuxInfo=1/0/N:19,20,21,22,13,14,9,10,7,8,11,12,18,17,15,16,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:48OOO1O1NNCCCCC3C3CCC3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s7;s8;s5;s6;s9;s10;s1s11;s2s12;s3s12s15;s4s11s16;s13;s14;s1;s2;s7;s7;s8;s8;s9;s9;s10;s10;s5;s6;s13;s13;s14;s14;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5552439 0.1054169 0.0907395 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 85618 LenC2= 13448 LenP2D= 40964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.93D-05 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 251 251 251 251 251 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1033.88260449921 -1034.00098690746 -0.118382408249 -1034.03098430758 -0.029997400117 -1033.57333240969 0.457651897882 -1034.31521913605 -0.741886726357 -1034.33965106873 -0.024431932678 -1034.34314755407 -0.003496485342 -1034.34333905384 -0.000191499769 -1034.34338519412 -0.000046140280 -1034.34338688805 -0.000001693929 -1034.34366952080 -0.000282632749 -1034.34366327863 0.000006242170 -1034.34366374273 -0.000000464103 -1034.34367556893 -0.000011826203 -1034.34367566394 -0.000000095002 -1034.34367567189 -0.000000007956 -1034.34367567396 -0.000000002068 -1034.34367567401 -0.000000000050 -1034.34367567406 -0.000000000054 -1034.34367567 19 1.029277088048e+03 -6.048158251049e+03 2.167491948132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652428 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= 660000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 1.36D+03 3.16D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 7.79D+02 3.62D+00. 144 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.53D+00 1.34D-01. 143 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 5.60D-04 1.84D-03. 74 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 4.91D-08 1.85D-05. 3 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 5.13D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.46D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 655 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.707 25.116 225.611 0.001 0.004 129.723 664.278 243.865 572.141 0.007 0.015 216.367 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5771S Thu Mar 8 03:46:44 2018 -18.77327 -18.77326 -18.74453 -18.74453 -14.03521 -14.03520 -9.98133 -9.98131 -9.96606 -9.96603 -9.94944 -9.94941 -9.93458 -9.93458 -9.92874 -9.92874 -9.90263 -9.90263 -9.90006 -9.90006 -9.88654 -9.88654 -0.95596 -0.94983 -0.93211 -0.92694 -0.86830 -0.86603 -0.75264 -0.73136 -0.72041 -0.68764 -0.66422 -0.66390 -0.62748 -0.61240 -0.59774 -0.58772 -0.57479 -0.55147 -0.53189 -0.52532 -0.51364 -0.48574 -0.46646 -0.46065 -0.44297 -0.44168 -0.43487 -0.43411 -0.40859 -0.40777 -0.39770 -0.39436 -0.38657 -0.38487 -0.38005 -0.37852 -0.37436 -0.36629 -0.36323 -0.35647 -0.34713 -0.34291 -0.34207 -0.33073 -0.32543 -0.32450 -0.30552 -0.30478 -0.30321 -0.29852 -0.29826 -0.28999 -0.28769 -0.28610 -0.27626 -0.26805 -0.23772 -0.23517 -0.20515 -0.20413 -0.18898 -0.16021 -0.11970 -0.00946 -0.00298 0.04087 0.04525 0.07430 0.07519 0.08507 0.08520 0.09119 0.09216 0.09974 0.11173 0.11366 0.11791 0.12339 0.13165 0.13578 0.14022 0.14657 0.14704 0.14912 0.15214 0.15467 0.15989 0.16531 0.17147 0.17384 0.17412 0.17791 0.17830 0.18612 0.18887 0.19033 0.19264 0.19485 0.20517 0.21079 0.21512 0.21752 0.22140 0.22595 0.23054 0.23629 0.24011 0.24467 0.25041 0.25504 0.25898 0.26163 0.26387 0.26534 0.27692 0.28125 0.28375 0.29286 0.29617 0.30066 0.30353 0.30809 0.31007 0.31170 0.31931 0.32810 0.32911 0.32988 0.33829 0.34542 0.35847 0.36089 0.37102 0.37817 0.38093 0.38650 0.39489 0.39816 0.40277 0.41434 0.42498 0.42626 0.43905 0.44862 0.45685 0.46164 0.47522 0.48013 0.49123 0.49140 0.49738 0.50466 0.52054 0.52073 0.54001 0.56344 0.57015 0.59668 0.60484 0.62649 0.63028 0.64383 0.65284 0.68886 0.72429 0.73142 0.76235 0.76997 0.78796 0.78890 0.81887 0.83446 0.83928 0.84233 0.85043 0.86572 0.87236 0.88870 0.89898 0.90616 0.92784 0.92823 0.93881 0.95445 0.97202 0.97306 0.97641 0.98226 0.98955 1.00938 1.01547 1.03321 1.03796 1.04235 1.04546 1.06877 1.07312 1.08103 1.08497 1.08976 1.09169 1.10312 1.10835 1.11336 1.12269 1.12594 1.13609 1.14609 1.16504 1.17905 1.18396 1.18602 1.18997 1.19710 1.20554 1.22971 1.23666 1.24931 1.29321 1.35530 1.38614 1.43106 1.48643 1.57962 1.70212 1.73271 1.75524 1.80264 22.26654 22.49695 22.49723 22.52695 22.53805 22.55647 22.57879 22.58534 22.61185 22.62223 22.63875 22.64086 22.65998 22.66035 22.71659 22.76414 31.50351 31.54884 41.55004 41.56323 41.56810 41.59932 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 47 48 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.301495 -0.301489 -0.289021 -0.288998 -0.378521 -0.378527 -0.331420 -0.331405 -0.401748 -0.401764 0.228538 0.228548 -0.339977 -0.339976 0.084548 0.084535 -0.027530 -0.027607 -0.687823 -0.687824 -0.521350 -0.521345 0.210554 0.258289 0.210556 0.258281 0.196233 0.213905 0.196241 0.213901 0.347324 0.347327 0.195154 0.201132 0.195156 0.201130 0.213030 0.218885 0.210344 0.213030 0.218885 0.210344 0.223413 0.275736 0.201829 0.223416 0.275727 0.201829 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.301495 -0.301489 -0.289021 -0.288998 -0.031197 -0.031199 0.137422 0.137432 0.008390 0.008378 0.228538 0.228548 0.056308 0.056310 0.084548 0.084535 -0.027530 -0.027607 -0.045564 -0.045564 0.179628 0.179627 0.00000 5.59049141e-05 -5.30835722e-05 9.68718690e-01 3.35707395e+02 2.51162697e+01 2.25611166e+02 1.21930298e-03 3.71882182e-03 1.29722978e+02 -6.9831 -6.3698 -0.0009 -0.0008 0.0006 2.9074 15.2962 29.2853 37.3919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2962 28.1355 37.3082 40.9999 47.4680 57.1098 60.5978 75.2552 89.0444 93.4779 96.8584 114.2931 114.4587 148.8867 161.8496 166.1479 172.7972 181.0336 184.2730 193.6404 202.2825 235.8575 237.4276 241.7923 273.5646 277.8021 320.1365 323.1453 360.5258 385.9083 417.0696 419.8672 435.8716 440.7053 474.2247 478.9883 514.0720 594.2634 634.0469 650.7262 718.2478 732.6311 732.6557 768.3760 770.2893 790.2356 791.7409 806.5362 807.7727 836.8504 887.2659 898.7839 904.4772 931.0287 931.9392 978.1909 1013.9819 1020.3625 1042.9679 1050.5745 1075.1059 1081.4113 1093.9323 1098.8755 1109.9660 1110.1994 1129.4490 1130.9122 1152.0481 1152.0713 1158.7594 1159.7408 1219.8043 1220.1413 1247.4775 1256.7561 1275.8877 1277.1452 1281.9227 1283.9445 1290.4539 1290.6468 1310.7958 1311.4780 1341.0536 1344.8222 1362.4233 1366.1643 1394.0144 1394.0622 1424.2981 1424.8600 1450.2368 1450.5291 1466.4656 1467.7615 1470.7882 1472.3878 1478.3800 1479.4506 1479.4603 1482.8183 1486.0854 1487.4301 1488.6017 1488.9516 1492.8073 1492.9984 1543.5954 1557.1594 1619.7519 1623.4518 2960.9870 2961.0181 2962.7903 2962.7960 2964.1982 2964.9611 2973.5296 2973.5530 2976.0982 2976.1449 3008.2758 3008.2783 3034.5325 3034.5663 3072.2544 3072.2627 3076.8541 3076.8723 3077.1413 3077.2482 3079.7494 3079.7817 3121.9750 3122.0015 3329.0329 3335.3424 4.2683 3.9535 2.5271 1.6136 2.1824 3.3580 3.4356 4.2972 2.5423 3.4006 2.7952 1.9799 1.9967 1.7441 1.2422 2.5614 3.4407 3.2563 3.6370 3.4970 4.7712 1.3448 1.1244 2.2764 6.4717 5.0165 7.0518 5.5796 3.9596 3.7991 5.3010 5.8182 8.0003 5.6789 5.0653 4.0888 8.7632 6.5447 9.1813 7.3711 10.6989 1.0707 1.0712 1.1134 1.2140 1.2573 1.1783 5.1232 5.3350 7.4366 4.6572 1.8995 2.1951 1.1919 1.1905 5.7460 5.1095 3.4948 3.5157 3.7071 2.6646 2.3823 3.5412 3.3378 1.2889 1.3220 2.5897 2.6332 1.7574 1.7543 1.5289 1.4924 1.3124 1.3084 1.8794 1.8922 1.2073 1.1550 1.4508 1.6526 1.0996 1.0862 4.0120 6.0067 1.4111 1.5603 1.5906 1.6066 1.2145 1.2146 1.2166 1.1946 1.0764 1.0657 1.1489 1.0767 1.1431 1.0780 1.3377 1.0420 1.0439 1.1294 1.1507 1.0771 1.1134 1.4987 1.2481 1.6449 2.4995 3.0367 11.2007 11.1751 1.0667 1.0663 1.0627 1.0627 1.0357 1.0363 1.0607 1.0608 1.0363 1.0364 1.0977 1.0977 1.1013 1.1013 1.0999 1.0999 1.0992 1.0992 1.0959 1.0958 1.0950 1.0950 1.1049 1.1049 1.0741 1.0750 0.0006 0.0018 0.0021 0.0016 0.0029 0.0065 0.0074 0.0143 0.0119 0.0175 0.0155 0.0152 0.0154 0.0228 0.0192 0.0417 0.0605 0.0629 0.0728 0.0773 0.1150 0.0441 0.0373 0.0784 0.2854 0.2281 0.4258 0.3433 0.3032 0.3334 0.5433 0.6043 0.8955 0.6498 0.6712 0.5527 1.3645 1.3617 2.1747 1.8390 3.2519 0.3386 0.3388 0.3873 0.4244 0.4626 0.4352 1.9635 2.0510 3.0685 2.1601 0.9041 1.0580 0.6087 0.6092 3.2394 3.0952 2.1438 2.2532 2.4107 1.8146 1.6415 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