Gaussian 09 GINC-KIMIK2069 CBGUSER 000276383 EM64L-G09RevD.01 26-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 216.15129999999988 0 1 AuxInfo=1/0/N:13,11,12,9,10,14,15,16,17,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:43OONNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s9;s10;s11s12;s3;s4;s1s14;s2s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12245.inp" -scrdir="/scratch/" chk=000276383.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 000276383 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 16 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 16 42 17 43 5 7 14 6 8 15 7 9 18 8 10 19 20 21 22 23 11 24 25 12 26 27 13 28 29 13 30 31 32 33 16 34 35 17 36 37 38 39 40 41 1.4333 0.9766 1.4333 0.9766 1.5014 1.4947 1.4834 1.5014 1.4947 1.4834 1.5201 1.5151 1.1006 1.5201 1.515 1.1006 1.0936 1.0893 1.0936 1.0893 1.5344 1.1108 1.1083 1.5344 1.1083 1.1108 1.5343 1.1082 1.107 1.5343 1.1082 1.107 1.1074 1.1074 1.5388 1.1112 1.1129 1.5388 1.1112 1.1129 1.1062 1.1038 1.1062 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 5 7 6 8 3 3 7 7 9 4 4 8 8 10 3 3 5 5 20 4 4 6 6 22 5 5 5 11 11 24 6 6 6 12 12 26 9 9 9 13 13 28 10 10 10 13 13 30 11 11 11 12 12 32 3 3 3 16 16 34 4 4 4 17 17 36 1 1 1 14 14 38 2 2 2 15 15 40 1 2 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 42 43 14 14 15 15 9 18 9 18 18 10 19 10 19 19 20 21 20 21 21 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 110.6863 110.6864 117.6742 117.2582 117.6741 117.2583 116.2697 119.2903 120.4895 117.9333 113.3756 116.2699 119.2907 120.4904 117.9336 113.3743 114.648 121.6829 120.6318 120.2414 111.1783 114.6497 121.683 120.6317 120.2396 111.1787 111.3136 110.2261 108.9722 109.7332 110.4924 105.9637 111.312 108.9719 110.2271 110.4937 109.7317 105.965 111.2813 109.4362 110.1453 109.9504 109.8978 105.9922 111.2813 109.4339 110.1462 109.9522 109.8977 105.9917 111.3351 109.9373 109.8257 109.8267 109.937 105.8323 107.7624 115.4059 107.3383 109.5689 110.4375 106.2823 107.762 115.4062 107.3391 109.5675 110.438 106.2826 109.4639 103.0621 110.0901 112.1464 112.0981 109.6069 109.4621 103.0626 110.0913 112.1463 112.0984 109.6068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 42 42 43 43 43 14 14 14 14 5 5 5 7 7 7 15 15 15 15 6 6 6 8 8 8 9 9 18 18 3 3 3 7 7 7 18 18 18 10 10 19 19 4 4 4 8 8 8 19 19 19 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 17 17 17 5 5 7 7 14 14 14 14 14 14 6 6 8 8 15 15 15 15 15 15 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 38 39 15 40 41 9 18 20 21 16 34 35 16 34 35 10 19 22 23 17 36 37 17 36 37 20 21 20 21 11 24 25 11 24 25 11 24 25 22 23 22 23 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 13 30 31 13 30 31 13 30 31 12 32 33 12 32 33 12 32 33 11 32 33 11 32 33 11 32 33 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 41 69.0191 -171.4799 -54.6301 69.0422 -171.4575 -54.6069 141.1116 -0.5334 -139.4293 -0.8126 -88.5883 34.1982 152.4564 -158.3383 -35.5518 82.7064 141.1103 -0.5333 -139.4305 -0.8106 -88.6015 34.1831 152.4424 -158.3511 -35.5665 82.6928 1.8901 -144.3331 148.3325 2.1093 -98.6954 23.3099 139.1975 -166.9667 -44.9613 70.9262 45.1767 167.1821 -76.9304 1.888 -144.3323 148.3298 2.1095 -98.6314 139.2612 23.3718 -166.9036 70.989 -44.9005 45.24 -76.8674 167.2431 179.6514 57.9328 -58.212 57.3608 -64.3578 179.4974 -59.1257 179.1557 63.0109 179.6949 57.9755 -58.1679 -59.0828 179.1979 63.0545 57.4052 -64.3142 179.5424 179.2094 57.2699 -58.788 -59.3715 178.689 62.6311 56.9297 -65.0099 178.9323 179.2342 -58.7621 57.2961 -59.3483 62.6554 178.7136 56.9533 178.9569 -64.9849 178.9988 65.2557 -58.5424 52.7003 -61.0428 175.159 -64.0441 -177.7872 58.4147 178.9655 65.2228 -58.5752 52.6678 -61.0749 175.127 -64.0764 -177.819 58.3829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 9706 LenP2D= 30094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.36D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00253 0.00254 0.00310 0.00311 0.00313 0.00321 0.00567 0.00588 0.00596 0.01243 0.01251 0.01920 0.01958 0.02503 0.02930 0.03432 0.03435 0.03457 0.03464 0.03490 0.03603 0.03627 0.04085 0.04331 0.04365 0.04771 0.04780 0.04793 0.04807 0.04882 0.04894 0.04932 0.04944 0.05460 0.05502 0.05543 0.05574 0.05692 0.05922 0.08343 0.08359 0.08369 0.08395 0.08405 0.08634 0.08806 0.09062 0.11495 0.11583 0.11602 0.11895 0.12178 0.12189 0.12221 0.12228 0.12270 0.12302 0.12495 0.12574 0.13108 0.13892 0.14012 0.14874 0.16000 0.16762 0.16989 0.17635 0.17995 0.18077 0.21869 0.21901 0.21919 0.21939 0.21954 0.22058 0.22081 0.22119 0.23628 0.25625 0.26392 0.27648 0.28127 0.28640 0.28928 0.29018 0.29027 0.29054 0.29438 0.30570 0.30915 0.31774 0.31936 0.32298 0.32339 0.32478 0.32510 0.32514 0.32604 0.32783 0.32794 0.32798 0.32811 0.32872 0.32893 0.32916 0.32969 0.33002 0.33036 0.33262 0.33320 0.33612 0.33623 0.34195 0.34402 0.34414 0.34892 0.34947 0.35513 0.40522 0.42897 0.51979 0.52057 RFO step: Lambda=-1.00587831D-07. 1 2 0.00150786 0.00000088 0.00000059 0.00000013 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 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 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 2.78095 1.87155 2.78097 1.87153 2.86418 2.85847 2.81273 2.86434 2.85841 2.81275 2.87279 2.87081 2.08438 2.87270 2.87070 2.08442 2.07000 2.07783 2.07002 2.07792 2.92180 2.09263 2.09754 2.92169 2.09757 2.09269 2.91880 2.09537 2.09828 2.91899 2.09528 2.09834 2.09817 2.09815 2.91118 2.10995 2.09583 2.91117 2.10989 2.09578 2.08353 2.09614 2.08349 2.09613 1.90129 1.90124 2.02845 2.01610 2.02776 2.01616 2.04091 2.01765 2.14075 2.01510 2.00773 2.04164 2.01736 2.14055 2.01499 2.00771 2.01224 2.05980 2.09200 2.05218 2.00738 2.01209 2.06040 2.09175 2.05237 2.00714 1.96723 1.89634 1.90436 1.91081 1.91341 1.86905 1.96803 1.90390 1.89645 1.91307 1.91094 1.86876 1.97202 1.89707 1.91204 1.91096 1.90678 1.86172 1.97154 1.89745 1.91200 1.91153 1.90635 1.86175 1.97508 1.91001 1.90517 1.90536 1.90957 1.85479 1.91169 1.98250 1.87764 1.90020 1.91345 1.87733 1.91163 1.98222 1.87770 1.90026 1.91359 1.87742 1.94988 1.82400 1.94989 1.93167 1.91252 1.89374 1.94993 1.82418 1.94975 1.93146 1.91269 1.89369 1.15960 -3.03418 -0.98995 1.16050 -3.03340 -0.98920 2.45017 0.00083 -2.47469 -0.00729 -1.57660 0.55212 2.62786 -2.76024 -0.63152 1.44422 2.45036 0.00046 -2.47576 -0.00816 -1.57740 0.55117 2.62689 -2.76078 -0.63221 1.44352 0.01251 -2.57431 2.62203 0.03520 -1.44020 0.68082 2.71301 -2.65861 -0.53759 1.49461 1.01302 3.13404 -1.11695 0.01353 -2.57265 2.62237 0.03619 -1.43783 2.71562 0.68396 -2.65649 1.49696 -0.53470 1.01584 -1.11390 3.13762 3.13567 1.01080 -1.01727 1.02288 -1.10199 -3.13006 -1.02266 3.13566 1.10759 3.14100 1.01545 -1.01286 -1.01762 3.14001 1.11171 1.02744 -1.09811 -3.12641 3.13260 1.00355 -1.01965 -1.03356 3.12058 1.09738 0.99940 -1.12965 3.13034 3.12922 -1.02232 1.00074 -1.03637 1.09527 3.11834 0.99671 3.12836 -1.13176 -3.13214 1.12626 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-0.00014 -0.00023 -0.00008 0.00016 0.00006 -0.00006 0.00015 0.00006 0.00000 0.00004 0.00000 0.00003 -0.00001 0.00000 -0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00008 0.00006 -0.00001 0.00004 0.00006 0.00001 -0.00003 0.00003 -0.00002 0.00003 -0.00023 -0.00024 0.00012 0.00015 0.00029 0.00001 -0.00001 0.00001 -0.00005 -0.00004 0.00007 -0.00005 -0.00003 -0.00004 0.00005 0.00004 0.00014 -0.00007 0.00003 -0.00017 0.00005 0.00003 -0.00009 0.00011 -0.00019 0.00008 0.00004 -0.00012 -0.00003 -0.00005 -0.00004 0.00021 -0.00005 0.00009 -0.00016 -0.00003 -0.00007 0.00023 -0.00012 0.00001 0.00001 0.00008 -0.00003 0.00006 -0.00011 -0.00006 0.00008 0.00004 0.00000 0.00006 0.00005 -0.00004 0.00001 -0.00003 0.00000 0.00001 -0.00016 -0.00009 0.00017 -0.00001 0.00004 0.00007 -0.00022 -0.00008 0.00019 0.00000 0.00004 0.00007 0.00007 0.00018 -0.00012 -0.00007 0.00001 -0.00007 0.00004 0.00021 -0.00009 -0.00007 -0.00001 -0.00007 -0.00010 -0.00003 -0.00007 0.00000 0.00006 0.00005 -0.00008 -0.00020 0.00006 0.00026 -0.00048 -0.00067 -0.00054 -0.00061 -0.00081 -0.00067 0.00016 0.00019 0.00047 0.00053 -0.00076 -0.00097 -0.00080 -0.00087 -0.00109 -0.00091 -0.00016 -0.00002 -0.00017 -0.00003 0.00067 0.00055 0.00072 0.00073 0.00061 0.00078 0.00077 0.00065 0.00082 -0.00005 -0.00009 0.00007 0.00004 0.00110 0.00110 0.00087 0.00118 0.00118 0.00095 0.00105 0.00105 0.00082 0.00035 0.00033 0.00025 0.00051 0.00048 0.00040 0.00031 0.00028 0.00020 -0.00005 0.00001 -0.00007 0.00001 0.00008 0.00000 0.00023 0.00029 0.00022 0.00003 0.00007 0.00007 0.00001 0.00005 0.00006 0.00011 0.00015 0.00016 0.00059 0.00054 0.00054 0.00047 0.00042 0.00042 0.00056 0.00051 0.00051 -0.00045 -0.00067 -0.00054 -0.00022 -0.00044 -0.00031 -0.00032 -0.00054 -0.00041 -0.00041 -0.00065 -0.00051 -0.00017 -0.00041 -0.00027 -0.00028 -0.00052 -0.00038 2.78095 1.87168 2.78097 1.87166 2.86402 2.85828 2.81247 2.86427 2.85828 2.81252 2.87271 2.87097 2.08444 2.87264 2.87085 2.08447 2.06999 2.07788 2.07001 2.07795 2.92179 2.09264 2.09748 2.92167 2.09753 2.09268 2.91880 2.09537 2.09828 2.91899 2.09527 2.09835 2.09819 2.09817 2.91126 2.11001 2.09581 2.91121 2.10996 2.09578 2.08351 2.09617 2.08347 2.09616 1.90106 1.90101 2.02856 2.01625 2.02805 2.01616 2.04091 2.01766 2.14070 2.01506 2.00780 2.04159 2.01733 2.14050 2.01504 2.00776 2.01238 2.05973 2.09203 2.05201 2.00743 2.01212 2.06031 2.09186 2.05218 2.00722 1.96727 1.89622 1.90433 1.91076 1.91337 1.86926 1.96799 1.90399 1.89629 1.91304 1.91087 1.86899 1.97190 1.89707 1.91206 1.91104 1.90675 1.86178 1.97143 1.89738 1.91208 1.91157 1.90635 1.86181 1.97514 1.90996 1.90518 1.90533 1.90958 1.85480 1.91153 1.98241 1.87781 1.90019 1.91349 1.87740 1.91141 1.98215 1.87789 1.90026 1.91363 1.87749 1.94995 1.82418 1.94978 1.93161 1.91252 1.89367 1.94998 1.82438 1.94965 1.93139 1.91268 1.89362 1.15950 -3.03422 -0.99002 1.16050 -3.03334 -0.98915 2.45009 0.00063 -2.47463 -0.00703 -1.57708 0.55145 2.62733 -2.76086 -0.63233 1.44355 2.45052 0.00064 -2.47529 -0.00763 -1.57815 0.55020 2.62610 -2.76165 -0.63330 1.44261 0.01235 -2.57433 2.62185 0.03518 -1.43953 0.68137 2.71374 -2.65788 -0.53698 1.49538 1.01379 3.13469 -1.11613 0.01347 -2.57273 2.62244 0.03623 -1.43672 2.71672 0.68483 -2.65531 1.49813 -0.53376 1.01689 -1.11285 3.13844 3.13602 1.01113 -1.01702 1.02339 -1.10150 -3.12966 -1.02235 3.13594 1.10779 3.14094 1.01546 -1.01292 -1.01761 3.14009 1.11171 1.02767 -1.09781 -3.12620 3.13262 1.00362 -1.01957 -1.03355 3.12063 1.09744 0.99951 -1.12949 3.13050 3.12981 -1.02178 1.00128 -1.03590 1.09569 3.11875 0.99727 3.12887 -1.13125 -3.13258 1.12559 -0.96206 0.97352 -1.05149 -3.13914 -1.07597 -3.10098 1.09455 -3.13435 1.12370 -0.96386 0.97211 -1.05302 -3.14058 -1.07761 -3.10275 1.09288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.007709 0.001508 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.497119e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 16 42 17 43 5 7 14 6 8 15 7 9 18 8 10 19 20 21 22 23 11 24 25 12 26 27 13 28 29 13 30 31 32 33 16 34 35 17 36 37 38 39 40 41 1.4716 0.9904 1.4716 0.9904 1.5157 1.5126 1.4884 1.5157 1.5126 1.4884 1.5202 1.5192 1.103 1.5202 1.5191 1.103 1.0954 1.0995 1.0954 1.0996 1.5462 1.1074 1.11 1.5461 1.11 1.1074 1.5446 1.1088 1.1104 1.5447 1.1088 1.1104 1.1103 1.1103 1.5405 1.1165 1.1091 1.5405 1.1165 1.109 1.1026 1.1092 1.1025 1.1092 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0 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 16 17 5 7 6 8 3 3 7 7 9 4 4 8 8 10 3 3 5 5 20 4 4 6 6 22 5 5 5 11 11 24 6 6 6 12 12 26 9 9 9 13 13 28 10 10 10 13 13 30 11 11 11 12 12 32 3 3 3 16 16 34 4 4 4 17 17 36 1 1 1 14 14 38 2 2 2 15 15 40 1 2 3 3 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 42 43 14 14 15 15 9 18 9 18 18 10 19 10 19 19 20 21 20 21 21 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 13 30 31 30 31 31 12 32 33 32 33 33 16 34 35 34 35 35 17 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 108.936 108.9332 116.2216 115.514 116.182 115.5172 116.9358 115.6027 122.6558 115.4567 115.0344 116.9773 115.586 122.6442 115.4503 115.0335 115.2927 118.0178 119.8627 117.5811 115.0143 115.2841 118.0523 119.8486 117.5919 115.0004 112.7142 108.6522 109.1116 109.4811 109.6302 107.0889 112.7598 109.0852 108.6587 109.6106 109.4886 107.0723 112.9886 108.6939 109.5519 109.4897 109.2505 106.6687 112.9609 108.7157 109.5496 109.5229 109.2256 106.6707 113.164 109.4354 109.158 109.1692 109.4104 106.2715 109.5315 113.5891 107.5808 108.8735 109.6325 107.5631 109.5285 113.5731 107.5842 108.8769 109.6404 107.5684 111.7198 104.5076 111.7207 110.6767 109.5791 108.5035 111.7228 104.5177 111.7122 110.6645 109.5889 108.5006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 42 42 43 43 43 14 14 14 14 5 5 5 7 7 7 15 15 15 15 6 6 6 8 8 8 9 9 18 18 3 3 3 7 7 7 18 18 18 10 10 19 19 4 4 4 8 8 8 19 19 19 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 4 4 4 36 36 36 37 37 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 17 17 17 5 5 7 7 14 14 14 14 14 14 6 6 8 8 15 15 15 15 15 15 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 38 39 15 40 41 9 18 20 21 16 34 35 16 34 35 10 19 22 23 17 36 37 17 36 37 20 21 20 21 11 24 25 11 24 25 11 24 25 22 23 22 23 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 13 30 31 13 30 31 13 30 31 12 32 33 12 32 33 12 32 33 11 32 33 11 32 33 11 32 33 1 38 39 1 38 39 1 38 39 2 40 41 2 40 41 2 40 66.44 -173.8458 -56.7197 66.4915 -173.8013 -56.677 140.3845 0.0475 -141.7891 -0.4179 -90.3325 31.6342 150.5654 -158.1503 -36.1836 82.7477 140.3954 0.0262 -141.8505 -0.4678 -90.3782 31.5796 150.51 -158.1808 -36.223 82.7074 0.7168 -147.4973 150.231 2.0169 -82.5173 39.0081 155.4443 -152.327 -30.8016 85.6346 58.0417 179.5672 -63.9966 0.775 -147.4018 150.2505 2.0737 -82.3814 155.5934 39.1878 -152.2055 85.7693 -30.6363 58.2034 -63.8219 179.7726 179.6607 57.9148 -58.2853 58.6066 -63.1393 -179.3393 -58.594 179.6602 63.4601 179.966 58.181 -58.0325 -58.3054 179.9096 63.6961 58.8681 -62.9169 -179.1304 179.4845 57.4992 -58.4215 -59.2188 178.7959 62.8753 57.2614 -64.7239 179.3554 179.2909 -58.5749 57.338 -59.3797 62.7545 178.6675 57.1076 179.2417 -64.8453 -179.4583 64.5299 -55.0912 55.7912 -60.2206 -179.8417 -61.6304 -177.6422 62.7367 -179.5613 64.4203 -55.1958 55.708 -60.3105 -179.9266 -61.7264 -177.7449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 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0.000000 7.145959 5.430195 5.785897 3.348705 5.130425 2.552521 6.488828 3.940483 3.959922 1.546093 2.578500 0.000000 6.825958 6.828938 4.717318 4.719756 3.931441 3.931619 5.197411 5.197519 2.577133 2.576756 1.544563 1.544664 0.000000 2.493358 9.838051 1.488435 9.661168 2.550730 8.999964 2.538320 10.469255 3.819887 8.031862 4.255817 6.567220 5.735119 0.000000 9.835415 2.493403 9.661282 1.488443 9.005985 2.550262 10.474049 2.538345 8.037552 3.819978 6.570830 4.256057 5.737654 10.080852 0.000000 1.471617 8.690710 2.474242 8.889310 3.335476 8.246794 3.834044 9.743124 4.240642 7.488562 4.105750 5.997201 5.510198 1.540531 9.129431 0.000000 8.692001 1.471623 8.893138 2.474199 8.255563 3.335402 9.750997 3.834112 7.496688 4.241168 6.002639 4.106400 5.514205 9.133246 1.540525 8.122761 0.000000 4.394532 8.920559 2.226814 8.274792 1.103007 7.856096 2.229162 9.173939 2.223206 6.749074 2.862799 5.337285 4.311344 2.671750 8.888739 3.326770 7.996230 0.000000 8.909602 4.392588 8.266684 2.226708 7.853895 1.103025 9.169763 2.229059 6.748212 2.223156 5.337699 2.864770 4.311242 8.879771 2.670684 7.984930 3.326541 8.050146 0.000000 5.899691 11.363357 2.214451 10.021449 2.273603 9.227563 1.095396 10.532827 2.904106 7.877173 4.322812 6.748666 5.349285 3.427757 10.886150 4.672729 10.295679 3.160221 9.403160 0.000000 5.071031 11.336029 2.249364 10.527903 2.251201 9.927762 1.099542 11.265965 3.578450 8.689883 4.799274 7.376400 6.124957 2.696143 11.228612 4.152546 10.409512 2.503743 10.081381 1.851340 0.000000 11.357152 5.899875 10.017164 2.214332 9.229057 2.273412 10.533337 1.095407 7.878417 2.903545 6.748475 4.321620 5.348731 10.881933 3.427972 10.288273 4.672661 9.407420 3.160089 10.617462 11.430679 0.000000 11.327742 5.071644 10.521628 2.249765 9.928080 2.251318 11.264319 1.099586 8.690460 3.578066 7.377034 4.799828 6.124775 11.222202 2.696827 10.400324 4.153442 10.084909 2.503812 11.428238 12.171728 1.851244 0.000000 6.058126 9.275921 2.697503 7.529166 2.147144 6.658963 2.772669 7.940666 1.107374 5.277209 2.181482 4.255205 2.812282 4.118951 8.484828 4.601028 8.087366 3.110093 6.886091 2.624495 3.828320 8.024318 8.831989 0.000000 6.539300 8.940023 3.479136 7.204017 2.155015 6.659811 3.136772 7.808942 1.109971 5.281800 2.185341 4.253315 2.815556 4.675427 8.191967 5.204038 7.710763 2.588251 7.100579 3.265617 3.891415 7.792218 8.808996 1.783451 0.000000 8.926833 6.537199 7.192898 3.479771 6.653901 2.154634 7.801830 3.137171 5.277244 1.109988 4.249923 2.185050 2.812475 8.180185 4.674738 7.697084 5.203483 7.096368 2.586693 7.785480 8.802688 3.266769 3.890932 5.165052 5.471539 0.000000 9.274046 6.060776 7.528655 2.699488 6.663030 2.147195 7.944238 2.771762 5.280975 1.107402 4.257160 2.181548 2.813956 8.484517 4.120994 8.084173 4.604107 6.892157 3.110151 8.027636 8.837120 2.622402 3.827075 5.465007 5.173575 1.783297 0.000000 4.692505 7.069107 3.049827 6.052168 2.773836 5.262229 4.032958 6.723542 2.172337 4.254247 1.108823 2.819780 2.181278 3.785963 6.673160 3.361095 6.049872 3.155856 5.237028 4.462230 4.911944 7.123576 7.499276 2.521697 3.092787 4.441101 4.795776 0.000000 5.293385 6.601097 3.765605 5.626563 2.790831 5.247944 4.304025 6.553630 2.184622 4.248024 1.110363 2.801272 2.179326 4.387973 6.277967 4.144110 5.515855 2.652443 5.498777 4.880798 4.974234 6.850000 7.457359 3.098367 2.541117 4.784743 4.452209 1.780084 0.000000 7.072185 4.698265 6.054191 3.051847 5.265428 2.777019 6.726612 4.034245 4.256915 2.172535 2.821572 1.108775 2.181759 6.675747 3.790426 6.051339 3.366793 5.240558 3.162288 7.126735 7.502489 4.460743 4.915095 4.796074 4.445741 3.092749 2.520572 3.168008 2.588154 0.000000 6.589718 5.285925 5.619680 3.762060 5.243405 2.789609 6.549302 4.302666 4.246091 2.184565 2.799720 1.110395 2.179117 6.268971 4.383094 5.504672 4.138180 5.493153 2.652571 6.847677 7.452078 4.879393 4.973658 4.448949 4.785709 2.542351 3.098407 2.584473 3.110691 1.780095 0.000000 7.596395 7.189660 5.262126 4.788687 4.221403 4.220386 5.455772 5.259735 2.803626 2.807436 2.181679 2.178318 1.110306 6.342490 5.949377 6.287400 5.803363 4.517431 4.835048 5.553037 6.317371 5.208356 6.281756 3.133154 2.584871 3.141980 2.588708 3.097386 2.541007 2.527025 3.094058 0.000000 7.181680 7.595052 4.782740 5.261748 4.217977 4.218395 5.257346 5.453001 2.806513 2.801492 2.178075 2.181435 1.110293 5.942705 6.341211 5.794961 6.287759 4.833070 4.513060 5.207147 6.279735 5.550665 6.313419 2.585514 3.144304 2.579549 3.133647 2.527100 3.094077 3.097462 2.541194 1.776610 0.000000 2.710276 9.994266 2.189107 9.975643 2.704127 9.463256 2.710567 10.893514 4.142488 8.503361 4.634486 7.005799 6.169821 1.116538 10.366511 2.175478 9.324528 2.413538 9.416456 3.749336 2.477360 11.281665 11.688622 4.648663 4.807689 8.764271 8.860847 4.358764 4.532380 6.959329 6.819672 6.642355 6.525372 0.000000 2.764720 10.787492 2.107769 10.627832 3.418496 9.887699 2.956762 11.373508 4.667716 8.913669 5.209936 7.487335 6.630582 1.109063 11.041900 2.179760 10.117414 3.668659 9.711672 3.653244 2.979905 11.793675 12.095150 4.773035 5.529121 8.970909 9.405259 4.671179 5.445242 7.675147 7.121883 7.267314 6.709535 1.795554 0.000000 9.986585 2.709732 9.970819 2.188897 9.464880 2.702816 10.893231 2.710544 8.505301 4.141282 7.007115 4.634132 6.170091 10.361278 1.116508 9.316035 2.175494 9.421157 2.411248 11.280770 11.689663 3.749587 2.478405 8.856938 8.772283 4.805191 4.649035 6.954668 6.827241 4.363812 4.527404 6.529452 6.638046 10.739145 11.261914 0.000000 10.787349 2.765645 10.630374 2.107801 9.896426 3.418016 11.381255 2.956487 8.921455 4.668156 7.492072 5.210283 6.634057 11.044629 1.109038 10.115791 2.179837 9.723781 3.667327 11.800614 12.105057 3.653522 2.979746 9.407505 8.985228 5.529020 4.775580 7.673389 7.131770 4.674891 5.440483 6.717559 7.267118 11.270450 12.030447 1.795569 0.000000 2.047977 7.720288 2.771260 7.963111 3.126251 7.436100 4.030140 8.905382 3.837648 6.725151 3.424507 5.197268 4.827519 2.188230 8.181761 1.102557 7.127546 2.915022 7.231602 4.916602 4.405653 9.454539 9.588679 4.400511 4.728439 7.060122 7.281655 2.768515 3.256863 5.117047 4.775702 5.568578 5.288308 2.519223 3.099975 8.438511 9.136905 0.000000 2.145754 8.707299 2.681328 8.735992 3.734140 7.935426 4.178552 9.453140 4.363365 7.199569 4.132621 5.793500 5.364243 2.179195 8.996694 1.109229 8.116221 3.996973 7.579814 4.818862 4.694389 10.024894 10.048141 4.492243 5.426827 7.275300 7.897853 3.197148 4.409392 6.022675 5.161958 6.262912 5.471311 3.095990 2.530585 9.069394 10.034860 1.795071 0.000000 7.718404 2.048104 7.963161 2.770115 7.440315 3.125253 8.908567 4.029553 6.729299 3.836323 5.199954 3.423568 4.828799 8.181612 2.188055 7.124503 1.102538 7.237685 2.914918 9.457546 9.592514 4.915393 4.406590 7.281285 7.068979 4.725955 4.401260 5.113484 4.784399 2.773714 3.249570 5.293160 5.566314 8.442171 9.134747 2.519650 3.099921 6.165380 7.062368 0.000000 8.715358 2.145652 8.746854 2.682243 7.950765 3.735801 9.468225 4.179353 7.213519 4.366481 5.803103 4.135446 5.372296 9.007784 2.179313 8.122806 1.109225 7.597601 3.998455 10.039478 10.064853 4.819482 4.695489 7.907330 7.294775 5.429267 4.498212 6.025157 5.176205 3.203119 4.405529 5.484082 6.268076 9.085195 10.044269 3.096076 2.530177 7.071088 8.246223 1.795020 0.000000 0.990382 9.900777 4.066959 10.606392 5.131160 9.988256 5.252006 11.487753 6.200933 9.360613 6.125561 7.886475 7.507143 2.727325 10.669939 2.022978 9.567809 5.033387 9.602204 6.069818 5.276635 12.113562 12.057878 6.491070 7.140276 9.553113 10.019161 5.338222 6.106855 7.901406 7.282069 8.306597 7.751901 3.063155 2.584971 10.765162 11.646344 2.878690 2.394887 8.567724 9.637536 0.000000 9.903139 0.990371 10.611644 4.067745 9.999211 5.130889 11.497840 5.252581 9.370373 6.201603 7.892627 6.126146 7.511658 10.675378 2.727743 9.568689 2.022943 9.616466 5.031829 12.122858 12.069891 6.070993 5.277541 10.023411 9.569284 7.139509 6.495075 7.899547 7.294602 5.343918 6.100102 7.761873 8.306939 10.776186 11.649307 3.062819 2.586402 8.571593 9.631150 2.878718 2.394469 10.785088 0.000000 0.5769380 0.1302760 0.1110932 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= 210 210 210 210 210 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 11935 NPrTT= 59088 LenC2= 9795 LenP2D= 30336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.30D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -769.412417450351 -769.512975510391 -0.100558060040 -769.753451604588 -0.240476094197 -769.761709201537 -0.008257596950 -769.766685652903 -0.004976451366 -769.766749749926 -0.000064097023 -769.766760594280 -0.000010844354 -769.766985533497 -0.000224939217 -769.766985614222 -0.000000080725 -769.766985696125 -0.000000081902 -769.766985720678 -0.000000024553 -769.766985723842 -0.000000003164 -769.766985723938 -0.000000000096 -769.766985723941 -0.000000000003 -769.766985724 14 7.663987937549e+02 -4.129504882482e+03 1.425579946897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 402653184 MDV= 96116152 LenX= 96116152 LenY= 96066427 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00303888e-03 8.11659748e-01 -1.54066377e-02 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 8 8 7 7 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 0.000096973 -0.027992923 -0.000531328 -0.000249943 -0.027941036 0.001576392 0.004981130 -0.006547802 0.002834058 -0.005014503 -0.006542177 -0.002481295 0.000441702 0.011631244 -0.002342635 -0.000392254 0.011687515 0.001859426 0.001118941 0.009184383 -0.001431603 -0.001037586 0.009238058 0.001076098 0.001943490 0.000727355 -0.000657213 -0.001906691 0.000706642 0.000668678 0.000864761 0.004698661 0.000876879 -0.000925157 0.004658058 -0.001099694 0.000025842 -0.006099783 0.000126854 -0.002894562 0.008363686 0.006350044 0.002951685 0.008075546 -0.006654640 -0.001697944 0.002424695 -0.004994015 0.001706359 0.002589213 0.004899241 0.004720904 -0.002749263 0.000271588 -0.004727684 -0.002727859 -0.000200040 -0.003671621 0.003138011 0.000642238 0.002992985 -0.009534018 -0.003044780 0.003674150 0.003086808 -0.000751894 -0.003063977 -0.009382761 0.003394738 0.002042056 -0.003214468 -0.001352319 -0.002565026 -0.000793460 -0.001604603 0.002561130 -0.000763737 0.001631075 -0.002079415 -0.003134874 0.001462576 0.000182998 0.000535409 0.001306681 -0.000817935 -0.000116474 -0.002104100 -0.000144901 0.000530076 -0.001309445 0.000842255 -0.000073180 0.002111197 -0.000567439 -0.000120637 -0.001735342 0.000545035 -0.000087622 0.001729989 -0.003007743 -0.000951602 -0.003262439 -0.002660952 -0.000825909 0.001219489 0.002984202 -0.000840961 0.003268945 0.002658533 -0.000891977 -0.001192330 0.001011815 0.006805409 -0.000250308 -0.001966705 0.007648625 -0.000533400 -0.000964991 0.006791383 0.000002193 0.002012698 0.007658126 0.000248507 0.009552576 0.000659833 0.005574230 -0.009555189 0.000493786 -0.005597690 0.027992923 0.005204898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -769.776985607293 -769.777090577396 -0.000104970103 -769.777084645305 0.000005932091 -769.777093241961 -0.000008596656 -769.777175715918 -0.000082473957 -769.777175822208 -0.000000106290 -769.777175858713 -0.000000036506 -769.777175894189 -0.000000035476 -769.777175896523 -0.000000002334 -769.777175896587 -0.000000000064 -769.777175896581 0.000000000006 -769.777175897 11 7.659391960009e+02 -4.128529366034e+03 1.425344007773e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081705. IVT= 169152 IEndB= 169152 NGot= 402653184 MDV= 96116152 LenX= 96116152 LenY= 96066427 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.756636 -18.756630 -13.998918 -13.998915 -9.938109 -9.938097 -9.928572 -9.928550 -9.921832 -9.921810 -9.920827 -9.920820 -9.891312 -9.891306 -9.886791 -9.886704 -9.886660 -0.922084 -0.922078 -0.877597 -0.877582 -0.726893 -0.705965 -0.694937 -0.677924 -0.631790 -0.591616 -0.583150 -0.557694 -0.540396 -0.538423 -0.513967 -0.509499 -0.504389 -0.450755 -0.450307 -0.447920 -0.447017 -0.418956 -0.408882 -0.407992 -0.402700 -0.398357 -0.381203 -0.365763 -0.361263 -0.356835 -0.349909 -0.334840 -0.330500 -0.329119 -0.322231 -0.321505 -0.298326 -0.295342 -0.291274 -0.282674 -0.278512 -0.273870 -0.267344 -0.263345 -0.262572 -0.259873 -0.215100 -0.215071 -0.187267 -0.185372 0.034074 0.034091 0.062261 0.062855 0.074745 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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 -18.75664 -18.75663 -13.99892 -13.99891 -9.93811 -9.93810 -9.92857 -9.92855 -9.92183 -9.92181 -9.92083 -9.92082 -9.89131 -9.89131 -9.88679 -9.88670 -9.88666 -0.92208 -0.92208 -0.87760 -0.87758 -0.72689 -0.70597 -0.69494 -0.67792 -0.63179 -0.59162 -0.58315 -0.55769 -0.54040 -0.53842 -0.51397 -0.50950 -0.50439 -0.45076 -0.45031 -0.44792 -0.44702 -0.41896 -0.40888 -0.40799 -0.40270 -0.39836 -0.38120 -0.36576 -0.36126 -0.35683 -0.34991 -0.33484 -0.33050 -0.32912 -0.32223 -0.32150 -0.29833 -0.29534 -0.29127 -0.28267 -0.27851 -0.27387 -0.26734 -0.26335 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-0.02135 0.02025 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13238 0.85948 0.94804 0.90834 1.14146 1.04906 1.23996 0.35896 0.35614 0.44822 1.13238 0.85948 0.94804 0.90834 1.13873 1.05113 1.24062 0.35634 0.35606 0.45089 1.15983 0.83032 0.87034 0.85186 0.94612 0.90360 1.04706 0.19124 0.07053 0.26553 1.15983 0.83032 0.87034 0.85202 0.94580 0.89564 1.05527 0.19036 0.06195 0.27495 1.17435 0.81410 0.74756 0.52054 0.86162 0.90429 0.83380 -0.00557 0.13174 0.07539 1.17435 0.81410 0.74754 0.52053 0.86125 0.90050 0.83797 -0.00575 0.12980 0.07793 1.17430 0.81427 0.74538 0.61806 0.89029 0.89589 0.85809 0.14256 0.18709 0.16709 1.17430 0.81427 0.74537 0.61803 0.89093 0.88982 0.86352 0.14330 0.18131 0.17208 1.17429 0.81416 0.72718 0.63618 0.86446 0.88138 0.92030 0.06711 0.14834 0.19791 1.17429 0.81416 0.72717 0.63619 0.86463 0.88139 0.92015 0.06722 0.14867 0.19719 1.17430 0.81421 0.72354 0.62214 0.85971 0.87920 0.91540 0.05032 0.14106 0.20253 1.17430 0.81421 0.72355 0.62207 0.85981 0.87931 0.91517 0.05057 0.14075 0.20276 1.17430 0.81420 0.72292 0.62575 0.86284 0.87828 0.91206 0.05286 0.14276 0.19357 1.17438 0.81419 0.74169 0.61655 0.89622 0.79345 0.93459 0.14500 0.06270 0.20452 1.17438 0.81419 0.74170 0.61652 0.89599 0.79399 0.93431 0.14543 0.05945 0.20710 1.17443 0.81424 0.74666 0.60048 0.90427 0.71489 0.95838 0.14112 0.04418 0.22876 1.17443 0.81424 0.74665 0.60055 0.90392 0.71476 0.95886 0.14171 0.04406 0.22842 0.51565 0.25423 0.51565 0.25416 0.51447 0.25201 0.51251 0.27220 0.51447 0.25202 0.51249 0.27224 0.51130 0.28072 0.51133 0.29715 0.51133 0.29733 0.51131 0.28069 0.51297 0.27503 0.51396 0.29298 0.51298 0.27472 0.51394 0.29322 0.51372 0.29256 0.51373 0.29276 0.51103 0.29664 0.51423 0.27404 0.51104 0.29664 0.51425 0.27398 0.51703 0.25877 0.51349 0.28148 0.51704 0.25870 0.51349 0.28146 0.49118 0.17568 0.49119 0.17565 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 O O N N 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 -0.442036 -0.442022 -0.136441 -0.136480 -0.057825 -0.058228 -0.493008 -0.492932 -0.431301 -0.431062 -0.382402 -0.382509 -0.379538 -0.383299 -0.383056 -0.327423 -0.327620 0.230114 0.230196 0.233523 0.215286 0.233511 0.215272 0.207985 0.191513 0.191341 0.207996 0.212001 0.193059 0.212309 0.192845 0.193711 0.193515 0.192333 0.211729 0.192315 0.211774 0.224201 0.205036 0.224267 0.205043 0.333141 0.333166 0.00000 2.89976243e-03 9.72725675e-01 -1.64370925e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0074 2.4724 -0.0418 2.4728 -82.7035 -120.0520 -102.2911 -0.0728 0.4120 0.3196 18.9787 -18.3698 -0.6089 -0.0728 0.4120 0.3196 -0.6877 87.3942 0.6234 -1.5220 -32.3423 0.4070 1.7844 -15.0218 -1.9622 -48.3157 -8502.9439 -2328.7139 -403.3398 13.9801 256.7051 19.4995 21.5205 110.0619 13.2595 -1949.5953 -1613.5297 -371.8970 6.6675 177.4271 -1.8527 0 -769.7771759 7.153E-9 2.933E-5 14.1102213,-13.6574972,-0.452724,-0.0541116,0.3063243,0.2375969 C01 [X(C13H26N2O2)] 0.0028998 0.9727257 -0.0164371 @ -0.000053129 -0.000012119 -0.000042497 0.000047821 -0.000011628 0.000046983 0.000013835 -0.000060569 -0.000112411 0.000017159 -0.000076009 0.000093013 0.000064737 -0.000007743 0.000034614 -0.000055589 0.000004004 -0.000020741 -0.000052406 -0.000001438 0.000065680 0.000035439 0.000008626 -0.000049331 -0.000049964 0.000063574 -0.000012233 0.000044822 0.000071372 0.000010160 0.000001686 -0.000008710 0.000002118 -0.000007846 -0.000009981 0.000000375 0.000000239 0.000004753 -0.000000705 0.000022792 0.000090336 0.000038149 -0.000045454 0.000082911 -0.000045387 -0.000006667 -0.000014712 -0.000012829 0.000009605 -0.000003866 0.000011845 0.000006981 -0.000015583 -0.000014219 0.000000049 -0.000015184 0.000011649 0.000002820 -0.000001146 -0.000005510 -0.000002790 -0.000022142 -0.000019141 -0.000004452 -0.000004913 -0.000004632 0.000007562 -0.000022655 0.000019045 0.000012497 -0.000017420 0.000009090 -0.000005056 -0.000022927 0.000001882 0.000013735 -0.000018645 0.000000418 -0.000013036 -0.000019299 -0.000006407 0.000002075 -0.000000621 0.000002057 -0.000002490 0.000001613 -0.000004333 -0.000002225 0.000001823 -0.000001410 0.000004014 0.000001256 0.000003931 -0.000001902 0.000001026 -0.000004849 0.000002814 0.000002234 0.000005910 -0.000006690 -0.000001107 -0.000023910 -0.000001687 -0.000006474 -0.000008603 0.000007287 -0.000000528 0.000024609 -0.000003747 -0.000008879 0.000007656 0.000002337 0.000013919 0.000005958 -0.000003579 -0.000005063 0.000008526 -0.000002870 0.000016103 -0.000006017 0.000001820 -0.000002850 -0.000006675 0.000043571 0.000014442 0.000037219 -0.000044116 0.000014219 -0.000039045 216.15129999999988 AuxInfo=1/0/N:13,11,12,9,10,14,15,16,17,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:43OONNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s9;s10;s11s12;s3;s4;s1s14;s2s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000276383 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:13,11,12,9,10,14,15,16,17,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:43OONNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s9;s10;s11s12;s3;s4;s1s14;s2s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8491.inp" -scrdir="/scratch/" chk=000276383-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 000276383 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 16 16 14 14 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 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 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 2 2 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 (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| 0.000120 0.000032 0.042455 0.013790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.089572e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.4689517144 222 512 222 67 67 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 43 43 43 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 0 216.15129999999988 AuxInfo=1/0/N:13,11,12,9,10,14,15,16,17,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:43OONNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s9;s10;s11s12;s3;s4;s1s14;s2s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.038479 0.000000 3.787205 9.788180 0.000000 9.785551 3.787219 9.042695 0.000000 4.620823 9.259460 1.515659 8.286926 0.000000 9.251457 4.619812 8.281383 1.515746 7.682859 0.000000 4.999269 10.739945 1.512638 9.719561 1.520216 9.026328 0.000000 10.733088 4.999162 9.714902 1.512608 9.027700 1.520169 10.372462 0.000000 5.635928 8.655271 2.586727 7.154203 1.519169 6.473685 2.666695 7.759910 0.000000 8.647996 5.635483 7.148913 2.587326 6.472991 1.519109 7.758433 2.666453 5.153878 0.000000 5.430378 7.150580 3.348666 5.788933 2.551943 5.130972 3.940629 6.489472 1.546150 3.959557 0.000000 7.145958 5.430195 5.785896 3.348706 5.130425 2.552521 6.488828 3.940484 3.959922 1.546094 2.578500 0.000000 6.825959 6.828938 4.717318 4.719756 3.931442 3.931619 5.197412 5.197519 2.577134 2.576756 1.544564 1.544664 0.000000 2.493359 9.838051 1.488435 9.661168 2.550730 8.999964 2.538319 10.469255 3.819886 8.031862 4.255816 6.567220 5.735120 0.000000 9.835415 2.493403 9.661283 1.488443 9.005986 2.550263 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7.376400 6.124958 2.696143 11.228612 4.152545 10.409512 2.503744 10.081381 1.851340 0.000000 11.357152 5.899875 10.017164 2.214332 9.229057 2.273412 10.533337 1.095407 7.878417 2.903545 6.748475 4.321620 5.348731 10.881934 3.427972 10.288273 4.672661 9.407420 3.160089 10.617463 11.430680 0.000000 11.327741 5.071643 10.521628 2.249765 9.928080 2.251318 11.264319 1.099586 8.690461 3.578065 7.377035 4.799828 6.124775 11.222202 2.696826 10.400324 4.153441 10.084909 2.503811 11.428238 12.171728 1.851245 0.000000 6.058126 9.275922 2.697503 7.529166 2.147144 6.658964 2.772670 7.940667 1.107375 5.277210 2.181481 4.255204 2.812283 4.118951 8.484829 4.601028 8.087366 3.110093 6.886092 2.624495 3.828321 8.024318 8.831990 0.000000 6.539300 8.940023 3.479136 7.204017 2.155016 6.659811 3.136773 7.808942 1.109971 5.281800 2.185340 4.253315 2.815556 4.675427 8.191967 5.204038 7.710762 2.588252 7.100579 3.265618 3.891416 7.792218 8.808996 1.783451 0.000000 8.926833 6.537199 7.192898 3.479771 6.653902 2.154634 7.801831 3.137171 5.277244 1.109988 4.249923 2.185050 2.812475 8.180186 4.674739 7.697084 5.203484 7.096368 2.586693 7.785481 8.802689 3.266769 3.890932 5.165052 5.471539 0.000000 9.274046 6.060776 7.528655 2.699489 6.663030 2.147195 7.944238 2.771762 5.280975 1.107402 4.257160 2.181548 2.813955 8.484517 4.120995 8.084173 4.604108 6.892157 3.110151 8.027636 8.837120 2.622402 3.827075 5.465007 5.173574 1.783297 0.000000 4.692505 7.069107 3.049827 6.052168 2.773837 5.262229 4.032959 6.723542 2.172337 4.254247 1.108823 2.819779 2.181278 3.785963 6.673160 3.361095 6.049872 3.155856 5.237028 4.462230 4.911945 7.123576 7.499276 2.521697 3.092787 4.441101 4.795776 0.000000 5.293385 6.601097 3.765605 5.626563 2.790831 5.247944 4.304025 6.553630 2.184621 4.248024 1.110363 2.801272 2.179326 4.387974 6.277968 4.144110 5.515855 2.652443 5.498778 4.880798 4.974234 6.850000 7.457359 3.098367 2.541116 4.784743 4.452209 1.780084 0.000000 7.072185 4.698265 6.054190 3.051847 5.265428 2.777020 6.726612 4.034245 4.256915 2.172535 2.821572 1.108775 2.181758 6.675748 3.790427 6.051339 3.366793 5.240558 3.162289 7.126735 7.502489 4.460744 4.915095 4.796074 4.445741 3.092750 2.520572 3.168008 2.588154 0.000000 6.589717 5.285925 5.619680 3.762060 5.243406 2.789609 6.549303 4.302667 4.246092 2.184566 2.799720 1.110395 2.179117 6.268971 4.383094 5.504671 4.138180 5.493153 2.652571 6.847678 7.452078 4.879393 4.973658 4.448949 4.785709 2.542352 3.098408 2.584473 3.110691 1.780095 0.000000 7.596395 7.189660 5.262126 4.788687 4.221404 4.220386 5.455772 5.259735 2.803627 2.807436 2.181680 2.178319 1.110306 6.342490 5.949378 6.287400 5.803363 4.517431 4.835048 5.553037 6.317372 5.208356 6.281756 3.133155 2.584871 3.141980 2.588708 3.097387 2.541006 2.527025 3.094059 0.000000 7.181680 7.595052 4.782740 5.261748 4.217977 4.218395 5.257346 5.453002 2.806513 2.801492 2.178075 2.181435 1.110293 5.942705 6.341212 5.794960 6.287759 4.833069 4.513060 5.207147 6.279735 5.550665 6.313419 2.585514 3.144305 2.579549 3.133647 2.527099 3.094076 3.097462 2.541194 1.776610 0.000000 2.710275 9.994266 2.189108 9.975643 2.704127 9.463257 2.710567 10.893515 4.142487 8.503361 4.634486 7.005798 6.169821 1.116539 10.366511 2.175478 9.324528 2.413537 9.416456 3.749336 2.477360 11.281665 11.688622 4.648663 4.807689 8.764272 8.860847 4.358765 4.532380 6.959329 6.819672 6.642355 6.525372 0.000000 2.764720 10.787493 2.107770 10.627832 3.418497 9.887700 2.956762 11.373508 4.667716 8.913670 5.209936 7.487335 6.630583 1.109063 11.041901 2.179760 10.117414 3.668659 9.711673 3.653245 2.979905 11.793675 12.095150 4.773036 5.529122 8.970910 9.405260 4.671180 5.445243 7.675147 7.121884 7.267315 6.709535 1.795555 0.000000 9.986585 2.709732 9.970819 2.188896 9.464880 2.702815 10.893231 2.710544 8.505301 4.141282 7.007116 4.634132 6.170090 10.361277 1.116507 9.316034 2.175494 9.421156 2.411248 11.280770 11.689663 3.749588 2.478405 8.856938 8.772282 4.805191 4.649035 6.954667 6.827241 4.363812 4.527403 6.529452 6.638045 10.739144 11.261914 0.000000 10.787349 2.765644 10.630374 2.107801 9.896426 3.418016 11.381256 2.956487 8.921456 4.668156 7.492073 5.210284 6.634057 11.044630 1.109038 10.115791 2.179837 9.723781 3.667327 11.800614 12.105057 3.653523 2.979745 9.407505 8.985228 5.529020 4.775581 7.673389 7.131770 4.674891 5.440484 6.717559 7.267119 11.270450 12.030448 1.795570 0.000000 2.047978 7.720288 2.771260 7.963111 3.126250 7.436099 4.030139 8.905382 3.837647 6.725151 3.424506 5.197267 4.827519 2.188230 8.181760 1.102557 7.127546 2.915021 7.231602 4.916602 4.405653 9.454538 9.588678 4.400511 4.728439 7.060122 7.281654 2.768515 3.256862 5.117047 4.775702 5.568578 5.288307 2.519223 3.099976 8.438510 9.136905 0.000000 2.145754 8.707299 2.681328 8.735993 3.734140 7.935426 4.178552 9.453140 4.363365 7.199569 4.132620 5.793499 5.364243 2.179195 8.996694 1.109229 8.116222 3.996973 7.579814 4.818862 4.694388 10.024894 10.048141 4.492243 5.426827 7.275300 7.897852 3.197148 4.409392 6.022675 5.161958 6.262913 5.471311 3.095990 2.530586 9.069394 10.034860 1.795072 0.000000 7.718404 2.048104 7.963161 2.770114 7.440316 3.125253 8.908567 4.029552 6.729299 3.836323 5.199954 3.423568 4.828798 8.181612 2.188055 7.124503 1.102538 7.237685 2.914918 9.457546 9.592514 4.915392 4.406590 7.281285 7.068978 4.725954 4.401260 5.113484 4.784399 2.773715 3.249570 5.293160 5.566313 8.442171 9.134747 2.519649 3.099921 6.165379 7.062369 0.000000 8.715358 2.145652 8.746854 2.682243 7.950765 3.735801 9.468225 4.179353 7.213519 4.366482 5.803104 4.135447 5.372296 9.007785 2.179314 8.122806 1.109225 7.597601 3.998456 10.039479 10.064853 4.819482 4.695489 7.907331 7.294775 5.429268 4.498212 6.025157 5.176206 3.203120 4.405529 5.484082 6.268077 9.085195 10.044270 3.096076 2.530177 7.071088 8.246223 1.795021 0.000000 0.990383 9.900777 4.066959 10.606392 5.131160 9.988256 5.252006 11.487753 6.200933 9.360613 6.125561 7.886475 7.507144 2.727325 10.669940 2.022979 9.567810 5.033387 9.602205 6.069818 5.276635 12.113563 12.057878 6.491071 7.140276 9.553114 10.019161 5.338223 6.106855 7.901407 7.282070 8.306598 7.751901 3.063155 2.584970 10.765162 11.646345 2.878691 2.394888 8.567725 9.637537 0.000000 9.903138 0.990370 10.611644 4.067745 9.999211 5.130889 11.497839 5.252581 9.370373 6.201603 7.892628 6.126147 7.511658 10.675378 2.727743 9.568688 2.022943 9.616466 5.031830 12.122858 12.069891 6.070993 5.277541 10.023411 9.569284 7.139509 6.495075 7.899547 7.294602 5.343918 6.100101 7.761873 8.306939 10.776185 11.649307 3.062820 2.586403 8.571593 9.631150 2.878719 2.394469 10.785088 0.000000 C13H26N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:13,11,12,9,10,14,15,16,17,7,8,5,6,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:43OONNCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3s5;s4s6;s5;s6;s9;s10;s11s12;s3;s4;s1s14;s2s15;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5769380 0.1302760 0.1110932 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= 11935 NPrTT= 59088 LenC2= 9795 LenP2D= 30336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.30D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 210 210 210 210 210 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -769.439144565192 -769.533657934686 -0.094513369494 -769.761457933947 -0.227799999261 -769.771058179749 -0.009600245802 -769.777012903432 -0.005954723683 -769.777116150626 -0.000103247194 -769.777126635816 -0.000010485190 -769.777162397293 -0.000035761477 -769.777162494384 -0.000000097091 -769.777162565565 -0.000000071180 -769.777162597274 -0.000000031709 -769.777162600188 -0.000000002915 -769.777162600342 -0.000000000153 -769.777162600357 -0.000000000015 -769.777162600 14 7.659392184815e+02 -4.128529301975e+03 1.425343969179e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082081. IVT= 169528 IEndB= 169528 NGot= 939524096 MDV= 632986688 LenX= 632986688 LenY= 632936963 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311925043. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 1.48D+02 2.73D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.61D+01 6.00D-01. 129 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.07D-02 1.62D-02. 129 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 8.05D-06 1.99D-04. 53 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.14D-10 1.34D-06. 3 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.00D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 572 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.954 0.022 164.923 -2.128 -0.012 127.600 255.136 0.002 253.793 -13.421 0.004 228.385 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2580.800S 2018-03-26T09:58:04.000+02:00 -18.75664 -18.75663 -13.99892 -13.99891 -9.93811 -9.93810 -9.92857 -9.92855 -9.92183 -9.92181 -9.92083 -9.92082 -9.89131 -9.89131 -9.88679 -9.88670 -9.88666 -0.92208 -0.92208 -0.87760 -0.87758 -0.72689 -0.70597 -0.69494 -0.67792 -0.63179 -0.59162 -0.58315 -0.55769 -0.54040 -0.53842 -0.51397 -0.50950 -0.50439 -0.45076 -0.45031 -0.44792 -0.44702 -0.41896 -0.40888 -0.40799 -0.40270 -0.39836 -0.38120 -0.36576 -0.36126 -0.35683 -0.34991 -0.33484 -0.33050 -0.32912 -0.32223 -0.32151 -0.29833 -0.29534 -0.29127 -0.28267 -0.27851 -0.27387 -0.26734 -0.26334 -0.26257 -0.25987 -0.21510 -0.21507 -0.18727 -0.18537 0.03407 0.03409 0.06226 0.06285 0.07474 0.07530 0.07905 0.08582 0.09481 0.09736 0.09927 0.11504 0.11750 0.12603 0.13273 0.13311 0.13695 0.13927 0.14062 0.14458 0.14655 0.15452 0.15556 0.16236 0.16898 0.17386 0.17518 0.18519 0.18620 0.19339 0.19942 0.20324 0.20506 0.21090 0.21220 0.21753 0.22154 0.22427 0.22726 0.23896 0.24564 0.25215 0.26820 0.27680 0.28518 0.28866 0.30075 0.30359 0.30649 0.30784 0.30971 0.31255 0.32222 0.32788 0.34069 0.35029 0.35052 0.35940 0.36822 0.37661 0.38195 0.38201 0.39269 0.40279 0.40808 0.41124 0.41700 0.42723 0.43709 0.44415 0.45252 0.45938 0.46224 0.47411 0.51270 0.51345 0.53413 0.54407 0.54507 0.54928 0.57041 0.58260 0.63837 0.65054 0.65352 0.67575 0.72474 0.72994 0.74201 0.74545 0.77778 0.79447 0.82759 0.83996 0.84844 0.85126 0.85469 0.87382 0.88027 0.88638 0.90432 0.90741 0.93940 0.97055 0.97875 0.98241 0.98975 0.99339 1.00441 1.01645 1.01699 1.04021 1.05968 1.07382 1.08705 1.09546 1.11651 1.12832 1.13885 1.15576 1.15804 1.16841 1.18470 1.18969 1.19161 1.19780 1.20659 1.22669 1.27237 1.33113 1.38275 1.38963 1.46297 1.46671 1.50418 1.57152 1.64638 1.64742 22.43659 22.46542 22.49261 22.51955 22.55733 22.59164 22.60688 22.61544 22.62446 22.64782 22.68184 22.69860 22.69962 31.51243 31.51357 41.48312 41.48399 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 O O N N 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 -0.442038 -0.442023 -0.136432 -0.136472 -0.057845 -0.058199 -0.493015 -0.492927 -0.431285 -0.431086 -0.382397 -0.382500 -0.379542 -0.383314 -0.383080 -0.327413 -0.327619 0.230120 0.230181 0.233522 0.215294 0.233512 0.215261 0.207986 0.191511 0.191349 0.207996 0.211995 0.193060 0.212313 0.192842 0.193710 0.193517 0.192333 0.211732 0.192320 0.211779 0.224197 0.205034 0.224268 0.205047 0.333141 0.333166 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 O O N N C C C C C C C C C C C C C -0.108896 -0.108857 -0.136432 -0.136472 0.172274 0.171982 -0.044198 -0.044155 -0.031788 -0.031741 0.022658 0.022655 0.007685 0.020751 0.021019 0.101818 0.101696 0.00000 -3.41023837e-04 -9.72845115e-01 2.31766658e-03 1.91954054e+02 2.21499829e-02 1.64922597e+02 -2.12813554e+00 -1.22052048e-02 1.27599989e+02 -7.7601 -3.5509 -2.9497 -0.0008 -0.0005 0.0001 11.8865 21.5025 26.0362 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6700 21.4781 25.9006 48.1145 60.0262 79.1761 82.0440 92.4755 101.4686 106.5621 122.5939 130.0270 143.3970 183.7117 201.8155 258.9155 285.3171 290.0731 295.4667 315.2274 323.9496 364.5860 368.8535 402.7017 404.4911 440.8265 468.3482 500.1188 517.2669 704.8222 704.9636 728.9524 760.3400 796.4975 797.6795 815.0818 815.7832 830.2404 866.8957 869.1019 932.7019 962.2817 963.5597 988.2499 994.6883 1013.8601 1019.1923 1028.8275 1039.5602 1046.9712 1051.8788 1060.5485 1064.0917 1077.7905 1083.6303 1083.7055 1089.6627 1089.7925 1100.7525 1125.4011 1132.6734 1155.6839 1158.6630 1179.2190 1194.6536 1221.4102 1234.3269 1238.7455 1244.1862 1269.0900 1276.2917 1277.8225 1280.1661 1286.2136 1292.5710 1293.7228 1295.2675 1311.6652 1342.3760 1347.5548 1347.8311 1353.3736 1380.6703 1380.9365 1395.9207 1396.2980 1450.2297 1451.6626 1462.3520 1463.7826 1463.9135 1469.8483 1470.0572 1470.1465 1481.8415 1482.1078 1482.7870 2899.6535 2899.9629 2950.0409 2955.1096 2961.2521 2969.6236 2971.3033 2983.1782 2983.2903 2990.2028 3003.2468 3003.4684 3008.0381 3019.5916 3029.6898 3035.4396 3046.6773 3050.3378 3055.2320 3055.9269 3085.8842 3085.9916 3161.9241 3162.1946 3563.3933 3563.5050 5.2655 5.5660 3.6699 5.0789 2.8815 2.0475 4.4005 2.2456 2.4154 2.1638 2.6544 2.6084 2.0607 3.1279 3.2532 3.3445 1.9673 2.2173 2.3490 1.2295 1.5105 4.1070 3.4074 4.3892 3.3141 2.6125 2.5820 3.0569 2.8482 2.4915 2.4801 1.1987 1.4292 3.7990 3.9799 1.1200 1.1246 1.3264 1.6875 1.8506 1.5143 3.3129 3.1745 3.1183 2.1986 1.5943 2.0588 2.0853 1.4812 1.5102 1.5782 1.8775 2.2809 2.2203 2.4336 2.1937 1.3140 1.3161 2.3082 1.6635 1.5587 1.9110 1.6140 1.5530 1.6960 1.2870 1.6280 1.7811 1.5241 1.3054 1.1672 1.1892 1.1916 1.0862 1.2001 1.2382 1.1504 1.3514 1.4706 1.2627 1.2509 1.6382 1.2962 1.2908 1.9982 2.0192 1.0791 1.0867 1.0686 1.1073 1.1043 1.0978 1.1362 1.1354 1.0943 1.0887 1.0957 1.0664 1.0664 1.0592 1.0603 1.0601 1.0620 1.0618 1.0668 1.0667 1.0958 1.0917 1.0917 1.0966 1.0971 1.0915 1.0911 1.0888 1.0844 1.0654 1.0730 1.0996 1.0996 1.1151 1.1151 1.0663 1.0663 0.0004 0.0015 0.0015 0.0069 0.0061 0.0076 0.0175 0.0113 0.0147 0.0145 0.0235 0.0260 0.0250 0.0622 0.0781 0.1321 0.0944 0.1099 0.1208 0.0720 0.0934 0.3216 0.2731 0.4194 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