Gaussian 09 GINC-KIMIK2073 CBGUSER 000271129 EM64L-G09RevD.01 16-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 228.2032999999999 0 1 AuxInfo=1/0/N:19,16,17,14,9,7,8,18,15,13,10,12,11,4,1,6,2,5,3/E:(2,3)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:45CC3C3CC3C3CCCC3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;s4s5;s1;s1;s4;s2;s3;s5;s6;s4;s10s12;s7;s8;s11s13;s9;s1;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9011.inp" -scrdir="/scratch/" chk=000271129.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 000271129 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 1 1 2 2 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 19 19 19 2 7 8 20 3 10 5 11 6 9 14 21 6 12 13 16 22 23 17 24 25 19 26 27 15 28 18 29 15 30 18 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.5175 1.5449 1.5449 1.1241 1.4426 1.3778 1.4216 1.4313 1.5187 1.5448 1.5342 1.1246 1.4422 1.4313 1.3775 1.5261 1.1071 1.1076 1.5261 1.1076 1.1071 1.5259 1.1074 1.107 1.4215 1.0887 1.3701 1.0934 1.3702 1.0932 1.4217 1.0888 1.0967 1.095 1.0953 1.0886 1.0982 1.0952 1.0956 1.0952 1.0983 1.0956 1.0884 1.0952 1.0954 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 7 7 8 1 1 3 2 2 5 6 6 6 9 9 14 3 3 6 4 4 5 1 1 1 16 16 22 1 1 1 17 17 24 4 4 4 19 19 26 2 2 15 3 3 18 5 5 15 6 6 18 4 4 4 32 32 33 10 10 12 7 7 7 36 36 37 8 8 8 39 39 40 11 11 13 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 7 8 20 8 20 20 3 10 10 5 11 11 9 14 21 14 21 21 6 12 12 5 13 13 16 22 23 22 23 23 17 24 25 24 25 25 19 26 27 26 27 27 15 28 28 18 29 29 15 30 30 18 31 31 32 33 34 33 34 34 12 35 35 36 37 38 37 38 38 39 40 41 40 41 41 13 42 42 43 44 45 44 45 45 111.0318 111.0045 109.35 110.4994 107.4057 107.4074 120.444 120.0471 119.5089 119.5503 121.6938 118.7559 110.9811 110.575 109.2857 110.9164 107.5574 107.3975 119.5266 118.7639 121.7095 120.457 119.9888 119.5538 112.0155 110.1374 109.3197 109.7671 109.5952 105.8146 112.0124 109.3234 110.1337 109.597 109.764 105.8196 112.0454 109.2311 110.0327 109.7506 109.8132 105.7733 120.9659 120.6775 118.3566 120.9392 118.2104 120.8504 120.907 118.2627 120.8303 120.9607 120.6695 118.3698 110.9487 111.2816 112.1215 107.5861 107.1798 107.4967 120.3039 118.7291 120.9669 111.3303 111.276 111.8195 107.4829 107.0978 107.6038 111.2786 111.3333 111.8254 107.475 107.608 107.0892 120.2635 120.989 118.7475 111.2605 111.8527 111.3216 107.5787 107.4643 107.1319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 8 8 20 20 2 2 2 8 8 8 20 20 20 2 2 2 7 7 7 20 20 20 1 1 10 10 1 1 3 3 2 2 11 11 2 2 5 5 9 9 14 14 21 21 6 6 6 14 14 14 21 21 21 6 6 6 9 9 9 21 21 21 3 3 12 12 3 3 6 6 4 4 5 5 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 2 2 28 28 3 3 29 29 5 5 30 30 6 6 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 10 10 10 10 5 5 5 5 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 18 18 18 18 15 15 15 15 18 18 18 18 3 10 3 10 3 10 16 22 23 16 22 23 16 22 23 17 24 25 17 24 25 17 24 25 5 11 5 11 15 28 15 28 6 12 6 12 18 29 18 29 5 13 5 13 5 13 19 26 27 19 26 27 19 26 27 32 33 34 32 33 34 32 33 34 4 13 4 13 15 30 15 30 18 31 18 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 12 35 12 35 13 42 13 42 10 35 10 35 11 42 11 42 118.4444 -61.5694 -118.2209 61.7653 0.1044 -179.9093 -64.1317 58.3356 174.1938 172.2442 -65.2885 50.5697 55.3773 177.8445 -66.2972 64.1524 -174.1704 -58.3062 -172.2078 -50.5306 65.3337 -55.3418 66.3354 -177.8003 179.917 -0.1349 -0.0693 179.8788 -179.959 0.023 0.0273 -179.9906 -179.9906 0.0671 0.0598 -179.8825 -179.881 0.0904 0.0675 -179.9611 114.2138 -65.5472 -122.2572 57.9818 -4.2418 175.9972 -65.9491 172.2214 56.5232 170.7177 48.8883 -66.81 53.546 -68.2834 176.0183 52.9141 172.6709 -66.8896 176.4805 -63.7627 56.6768 -66.25 53.5068 173.9463 -179.9648 -0.2028 -0.0242 179.7378 -0.0238 179.9726 -179.9648 0.0316 179.9838 -0.0039 0.2206 -179.767 58.8466 178.7251 -60.9102 -63.8311 56.0474 176.4121 -179.6371 -59.7587 60.606 -178.6794 -58.8073 60.9447 59.8005 179.6726 -60.5754 -56.0109 63.8613 -176.3867 177.9017 -61.7537 58.0632 -60.5668 59.7778 179.5947 55.3047 175.6493 -64.5338 0.0167 -179.9987 -179.9657 0.0189 -0.0537 179.9364 179.9756 -0.0343 -0.0185 179.9972 179.9852 0.001 -0.0939 179.9157 179.894 -0.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 259 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12641 LenP2D= 40511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.31D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00219 0.00234 0.00246 0.00290 0.00333 0.00421 0.00423 0.00551 0.01332 0.01491 0.01575 0.01674 0.01696 0.01859 0.01981 0.01991 0.02010 0.02103 0.02115 0.02128 0.02166 0.02252 0.02270 0.03384 0.03402 0.03432 0.03890 0.04306 0.04776 0.04784 0.04819 0.05015 0.05083 0.05437 0.05488 0.05509 0.05532 0.05532 0.05534 0.05540 0.05546 0.05558 0.05561 0.08458 0.08500 0.08535 0.12174 0.12336 0.12388 0.14915 0.15158 0.15953 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16034 0.16060 0.16134 0.16185 0.16193 0.17045 0.18276 0.18379 0.21795 0.21946 0.22063 0.22135 0.22306 0.23543 0.23558 0.24927 0.25048 0.27963 0.28078 0.28254 0.28706 0.29512 0.29712 0.29813 0.29847 0.30095 0.30584 0.31464 0.31536 0.32172 0.32858 0.32860 0.32889 0.32914 0.32986 0.33131 0.33873 0.33880 0.33939 0.34057 0.34178 0.34180 0.34189 0.34217 0.34220 0.34231 0.34248 0.34423 0.34555 0.34702 0.34970 0.34984 0.35006 0.35066 0.36852 0.39083 0.39581 0.41381 0.41969 0.43795 0.46002 0.47682 0.48013 0.49304 0.49872 RFO step: Lambda=-1.72007276D-08. 1 2 0.00050026 0.00000017 0.00000015 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.90396 2.94810 2.94604 2.09042 2.74354 2.64981 2.76596 2.71301 2.90423 2.94555 2.93564 2.08820 2.74358 2.71329 2.64922 2.91639 2.09493 2.09594 2.91666 2.09584 2.09497 2.91653 2.09564 2.09469 2.68948 2.07165 2.63491 2.06542 2.63509 2.06577 2.68975 2.07160 2.08796 2.09072 2.08948 2.07086 2.08777 2.08922 2.09121 2.08917 2.08782 2.09123 2.07082 2.08903 2.09119 2.08798 1.94441 1.95377 1.91486 1.93133 1.85975 1.85513 2.15142 2.05990 2.07184 2.09250 2.12777 2.06291 1.95860 1.93521 1.91159 1.93432 1.85187 1.86807 2.09184 2.06305 2.12830 2.14695 2.06322 2.07297 1.98533 1.90579 1.88794 1.91199 1.91149 1.85681 1.98346 1.88572 1.91199 1.91161 1.91223 1.85427 1.98127 1.88527 1.91138 1.91326 1.91371 1.85449 2.12497 2.08529 2.07292 2.11392 2.09364 2.07563 2.11342 2.09502 2.07474 2.12419 2.08592 2.07308 1.94041 1.93011 1.93968 1.89022 1.87947 1.88180 2.10057 2.08758 2.09503 1.93970 1.93868 1.93904 1.88444 1.87832 1.88108 1.93974 1.93851 1.93810 1.88488 1.88152 1.87858 2.10052 2.09509 2.08757 1.94048 1.93787 1.93756 1.88157 1.88508 1.87879 2.00218 -1.13066 -2.10802 1.04232 -0.05291 3.09743 -1.08323 1.05833 3.07215 3.01442 -1.12721 0.88661 1.00484 -3.13679 -1.12297 1.07364 -3.08442 -1.07155 -3.02930 -0.90418 1.10869 -1.01684 1.10828 3.12116 -3.13165 0.00777 0.00113 3.14056 3.13707 -0.00706 0.00381 -3.14031 3.13629 -0.00541 -0.00322 3.13827 3.14130 -0.00033 -0.00242 3.13914 2.12344 -1.02891 -1.98621 1.14463 0.07151 -3.08084 -1.08259 3.07511 1.06254 3.02657 0.90108 -1.11149 1.00458 -1.12090 -3.13347 0.97796 3.07843 -1.11535 -3.11797 -1.01750 1.07190 -1.10607 0.99440 3.08380 3.13810 0.00731 -0.00339 -3.13417 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0.00004 0.00004 0.00029 0.00029 0.00029 0.00029 0.00032 0.00032 -0.00025 -0.00012 -0.00009 -0.00026 -0.00013 -0.00010 -0.00025 -0.00012 -0.00009 0.00025 0.00031 0.00026 0.00035 0.00040 0.00036 0.00026 0.00031 0.00027 0.00013 0.00012 0.00007 0.00007 0.00008 -0.00001 0.00013 0.00005 -0.00003 -0.00008 -0.00003 -0.00008 -0.00032 -0.00033 -0.00035 -0.00041 -0.00042 -0.00044 -0.00042 -0.00043 -0.00045 0.00014 0.00012 0.00016 0.00021 0.00019 0.00023 0.00020 0.00018 0.00022 -0.00017 -0.00018 -0.00013 -0.00032 -0.00034 -0.00029 -0.00032 -0.00033 -0.00028 -0.00010 -0.00007 -0.00011 -0.00008 0.00006 0.00003 0.00006 0.00003 0.00000 -0.00003 0.00008 0.00005 -0.00006 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00005 0.00003 -0.00004 -0.00001 -0.00003 0.00005 -0.00003 0.00002 -0.00007 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00002 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0.00026 0.00005 0.00009 -0.00016 -0.00014 0.00001 0.00002 -0.00006 -0.00005 -0.00010 -0.00009 -0.00002 0.00000 0.00003 0.00004 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00022 -0.00010 -0.00009 -0.00026 -0.00014 -0.00013 -0.00025 -0.00012 -0.00011 0.00016 0.00023 0.00012 0.00023 0.00030 0.00019 0.00018 0.00025 0.00014 0.00009 0.00011 0.00008 0.00010 0.00000 -0.00008 0.00001 -0.00007 -0.00002 -0.00009 -0.00004 -0.00011 -0.00059 -0.00061 -0.00065 -0.00070 -0.00072 -0.00076 -0.00071 -0.00073 -0.00077 0.00042 0.00040 0.00045 0.00049 0.00047 0.00052 0.00045 0.00043 0.00048 -0.00059 -0.00062 -0.00054 -0.00071 -0.00075 -0.00066 -0.00067 -0.00071 -0.00063 -0.00006 -0.00003 -0.00007 -0.00005 0.00005 0.00004 0.00003 0.00002 0.00005 0.00003 0.00014 0.00011 -0.00004 -0.00003 0.00003 0.00004 2.90397 2.94809 2.94602 2.09043 2.74349 2.64984 2.76593 2.71300 2.90420 2.94561 2.93560 2.08821 2.74351 2.71326 2.64924 2.91641 2.09492 2.09594 2.91669 2.09583 2.09495 2.91654 2.09563 2.09467 2.68944 2.07165 2.63494 2.06541 2.63513 2.06577 2.68972 2.07160 2.08794 2.09073 2.08949 2.07085 2.08775 2.08922 2.09120 2.08917 2.08781 2.09122 2.07081 2.08903 2.09119 2.08797 1.94442 1.95380 1.91488 1.93127 1.85971 1.85517 2.15147 2.05984 2.07184 2.09249 2.12777 2.06292 1.95868 1.93524 1.91154 1.93424 1.85185 1.86810 2.09185 2.06309 2.12825 2.14687 2.06328 2.07298 1.98536 1.90582 1.88786 1.91205 1.91143 1.85682 1.98348 1.88568 1.91197 1.91154 1.91227 1.85431 1.98134 1.88518 1.91137 1.91318 1.91378 1.85452 2.12498 2.08526 2.07294 2.11391 2.09367 2.07561 2.11340 2.09505 2.07474 2.12418 2.08590 2.07310 1.94046 1.93007 1.93962 1.89027 1.87950 1.88176 2.10056 2.08759 2.09503 1.93968 1.93863 1.93903 1.88447 1.87839 1.88108 1.93971 1.93849 1.93809 1.88489 1.88152 1.87865 2.10051 2.09509 2.08758 1.94043 1.93788 1.93755 1.88156 1.88508 1.87885 2.00230 -1.13037 -2.10796 1.04255 -0.05277 3.09774 -1.08374 1.05795 3.07175 3.01391 -1.12759 0.88622 1.00434 -3.13715 -1.12335 1.07410 -3.08406 -1.07116 -3.02886 -0.90383 1.10907 -1.01645 1.10858 3.12148 -3.13143 0.00804 0.00118 3.14065 3.13691 -0.00720 0.00382 -3.14029 3.13622 -0.00546 -0.00333 3.13817 3.14128 -0.00033 -0.00240 3.13918 2.12346 -1.02891 -1.98621 1.14461 0.07154 -3.08083 -1.08281 3.07502 1.06245 3.02630 0.90094 -1.11162 1.00434 -1.12102 -3.13359 0.97812 3.07866 -1.11523 -3.11774 -1.01720 1.07209 -1.10589 0.99465 3.08395 3.13818 0.00742 -0.00331 -3.13407 0.00496 -3.13496 -3.13673 0.00654 -3.13727 0.00682 -0.00599 3.13810 1.05734 -3.12741 -1.03368 -1.08092 1.01751 3.11124 -3.11126 -1.01282 1.08090 3.11990 -1.06440 1.02553 1.00931 3.10820 -1.08506 -1.01820 1.08069 -3.11256 -3.12344 -1.02868 1.06075 -1.01376 1.08100 -3.11275 1.01580 3.11057 -1.08319 -0.00445 3.13722 3.13964 -0.00187 0.00400 -3.13938 -3.13758 0.00223 -0.00014 3.14138 3.13980 -0.00187 0.00032 -3.13950 3.13943 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.002622 0.000500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.509359e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 3 4 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 19 19 19 2 7 8 20 3 10 5 11 6 9 14 21 6 12 13 16 22 23 17 24 25 19 26 27 15 28 18 29 15 30 18 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 1.5367 1.5601 1.559 1.1062 1.4518 1.4022 1.4637 1.4357 1.5369 1.5587 1.5535 1.105 1.4518 1.4358 1.4019 1.5433 1.1086 1.1091 1.5434 1.1091 1.1086 1.5434 1.109 1.1085 1.4232 1.0963 1.3943 1.093 1.3944 1.0932 1.4234 1.0962 1.1049 1.1064 1.1057 1.0958 1.1048 1.1056 1.1066 1.1055 1.1048 1.1066 1.0958 1.1055 1.1066 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 7 7 8 1 1 3 2 2 5 6 6 6 9 9 14 3 3 6 4 4 5 1 1 1 16 16 22 1 1 1 17 17 24 4 4 4 19 19 26 2 2 15 3 3 18 5 5 15 6 6 18 4 4 4 32 32 33 10 10 12 7 7 7 36 36 37 8 8 8 39 39 40 11 11 13 9 9 9 43 43 44 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 7 8 20 8 20 20 3 10 10 5 11 11 9 14 21 14 21 21 6 12 12 5 13 13 16 22 23 22 23 23 17 24 25 24 25 25 19 26 27 26 27 27 15 28 28 18 29 29 15 30 30 18 31 31 32 33 34 33 34 34 12 35 35 36 37 38 37 38 38 39 40 41 40 41 41 13 42 42 43 44 45 44 45 45 111.4066 111.9426 109.7132 110.6573 106.5557 106.2912 123.2671 118.0235 118.7076 119.8914 121.9123 118.1961 112.2195 110.8792 109.5263 110.8286 106.1041 107.0326 119.8533 118.204 121.9427 123.0109 118.2137 118.7726 113.7508 109.1939 108.171 109.5491 109.5205 106.3872 113.6436 108.0436 109.5487 109.5269 109.5626 106.2417 113.5186 108.018 109.5142 109.6219 109.6476 106.2543 121.752 119.4781 118.7698 121.1187 119.9566 118.9248 121.0899 120.0359 118.8741 121.7069 119.5143 118.7786 111.1771 110.5874 111.1354 108.3013 107.6858 107.8191 120.354 119.6095 120.0365 111.1365 111.0784 111.099 107.9707 107.6199 107.778 111.1387 111.0683 111.0452 107.9955 107.803 107.6349 120.351 120.0398 119.6091 111.1813 111.0317 111.0141 107.8058 108.0074 107.6466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 7 7 8 8 20 20 2 2 2 8 8 8 20 20 20 2 2 2 7 7 7 20 20 20 1 1 10 10 1 1 3 3 2 2 11 11 2 2 5 5 9 9 14 14 21 21 6 6 6 14 14 14 21 21 21 6 6 6 9 9 9 21 21 21 3 3 12 12 3 3 6 6 4 4 5 5 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 2 2 28 28 3 3 29 29 5 5 30 30 6 6 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 10 10 10 10 5 5 5 5 11 11 11 11 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 15 15 15 15 18 18 18 18 15 15 15 15 18 18 18 3 10 3 10 3 10 16 22 23 16 22 23 16 22 23 17 24 25 17 24 25 17 24 25 5 11 5 11 15 28 15 28 6 12 6 12 18 29 18 29 5 13 5 13 5 13 19 26 27 19 26 27 19 26 27 32 33 34 32 33 34 32 33 34 4 13 4 13 15 30 15 30 18 31 18 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 43 44 45 43 44 45 43 44 45 12 35 12 35 13 42 13 42 10 35 10 35 11 42 11 114.7166 -64.7821 -120.7808 59.7205 -3.0314 177.4699 -62.0647 60.6377 176.0211 172.7134 -64.5843 50.7991 57.573 -179.7246 -64.3412 61.5152 -176.7244 -61.3952 -173.5663 -51.8059 63.5233 -58.2604 63.5 178.8291 -179.4306 0.4455 0.0648 179.9409 179.7406 -0.4046 0.2185 -179.9267 179.6959 -0.31 -0.1847 179.8094 179.9832 -0.0187 -0.1387 179.8593 121.6639 -58.9521 -113.8013 65.5827 4.0972 -176.5188 -62.0278 176.1911 60.8791 173.4094 51.6283 -63.6837 57.5584 -64.2227 -179.5347 56.0329 176.381 -63.9049 -178.6467 -58.2986 61.4155 -63.3732 56.9749 176.6889 179.7996 0.4189 -0.1942 -179.5749 0.2843 -179.6149 -179.7218 0.379 -179.7516 0.3956 -0.341 179.8063 60.6151 -179.1523 -59.1882 -61.892 58.3406 178.3047 -178.2212 -57.9886 61.9755 178.7329 -61.0082 58.7328 57.8009 178.0598 -62.1992 -58.3643 61.8946 -178.3643 -178.9266 -58.9036 60.8073 -58.0434 61.9796 -178.3095 58.2399 178.2629 -62.0261 -0.2517 179.7515 179.8925 -0.1043 0.2263 -179.8755 -179.7718 0.1264 -0.0108 179.986 179.8895 -0.1137 0.0203 -179.8783 179.8741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.2032999999999 AuxInfo=1/0/N:19,16,17,14,9,7,8,18,15,13,10,12,11,4,1,6,2,5,3/E:(2,3)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:45CC3C3CC3C3CCCC3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;s4s5;s1;s1;s4;s2;s3;s5;s6;s4;s10s12;s7;s8;s11s13;s9;s1;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.517504 0.000000 2.569538 1.442633 0.000000 6.412061 5.045165 3.868567 0.000000 3.867837 2.474852 1.421566 2.570386 0.000000 5.043646 3.792993 2.474186 1.518699 1.442208 0.000000 1.544903 2.524339 3.631944 7.311642 4.806133 6.007974 0.000000 1.544932 2.523950 3.629888 7.308401 4.803454 6.004666 2.538745 0.000000 7.277709 5.968564 4.780675 1.544773 3.599007 2.524445 7.962544 8.368168 0.000000 2.508982 1.377811 2.436729 5.211706 2.822635 4.264753 3.080895 3.082050 6.162779 0.000000 2.964886 2.509844 1.431266 4.339446 2.454998 2.820877 4.045760 4.044321 5.094694 3.754587 0.000000 4.339192 2.821807 2.455146 2.965757 1.431321 2.509712 5.096270 5.094702 3.987302 2.421495 3.759136 0.000000 5.210592 4.265053 2.822505 2.509041 2.436655 1.377508 6.218273 6.216591 3.114267 5.078175 2.421145 3.754526 0.000000 7.323000 6.027710 4.811514 1.534179 3.645900 2.509542 8.408494 8.029883 2.536179 6.255309 5.079409 4.086886 3.035121 0.000000 3.826873 2.436097 2.820041 4.335787 2.437354 3.760638 4.403282 4.403391 5.298332 1.421517 4.251006 1.370163 4.874005 5.410188 0.000000 2.546224 3.056675 3.705474 7.030516 4.756301 5.760985 1.526091 3.901034 7.397196 3.709933 3.933756 5.188638 5.868987 8.257947 4.758488 0.000000 2.546188 3.056325 3.701643 7.024157 4.751256 5.754362 3.900936 1.526075 8.244424 3.712399 3.930688 5.186122 5.865501 7.466800 4.759332 5.076822 0.000000 4.334894 3.761115 2.437682 3.827415 2.820479 2.435924 5.362815 5.361724 4.426656 4.874409 1.370149 4.251500 1.421691 4.366087 5.076400 5.055020 5.052593 0.000000 6.986829 5.699226 4.729950 2.546416 3.657717 3.075534 7.390968 8.208609 1.525913 5.762787 5.218798 3.815265 3.794655 3.893350 4.920095 6.667322 8.364538 4.836326 0.000000 1.124105 2.167221 2.627329 6.446383 4.045535 4.974983 2.165483 2.165530 7.249750 3.425317 2.430749 4.839129 4.839322 7.269488 4.603248 2.728753 2.728453 3.735232 7.071974 0.000000 6.447003 4.977335 4.046546 1.124571 2.628833 2.167778 7.284828 7.254628 2.167736 4.841932 4.838999 2.433834 3.424359 2.156406 3.738380 7.111211 7.049702 4.602946 2.717262 6.672893 0.000000 2.188611 2.764969 4.062962 7.522431 5.030975 6.352312 1.107088 2.829017 8.196363 2.787223 4.776631 5.005196 6.776276 8.670659 4.069322 2.167344 4.272264 6.092446 7.528509 3.094701 7.329799 0.000000 2.178463 3.475072 4.549769 8.321666 5.808404 6.966943 1.107592 2.698029 8.983851 4.065708 4.754088 6.155297 7.055311 9.359975 5.436557 2.165518 4.097706 6.061426 8.441188 2.528507 8.336734 1.766564 0.000000 2.178530 3.474804 4.548398 8.319152 5.806436 6.964471 2.697800 1.107584 9.323783 4.066319 4.753290 6.154039 7.054243 9.042604 5.436460 4.097870 2.165520 6.060916 9.123188 2.528879 8.312040 3.079423 2.383852 0.000000 2.188589 2.764182 4.060541 7.518474 5.027696 6.348423 2.829349 1.107089 8.610249 2.788101 4.774959 5.002903 6.774115 8.283948 4.068888 4.272382 2.167291 6.090997 8.371574 3.094695 7.297569 2.670072 3.080414 1.766616 0.000000 8.300123 6.943998 5.792540 2.177036 4.531644 3.472845 8.995938 9.333230 1.107370 7.024272 6.150339 4.723283 4.076875 2.685971 6.026408 8.454034 9.156449 5.443639 2.167187 8.309935 2.543639 9.172925 10.032888 10.318300 9.520100 0.000000 7.460170 6.287138 4.980609 2.187115 4.011055 2.748708 8.164295 8.605677 1.107033 6.698557 4.978826 4.706630 2.809549 2.840934 6.012336 7.505009 8.433917 4.074801 2.167736 7.265305 3.094898 8.534410 9.124918 9.498383 8.978321 1.765861 0.000000 2.719414 2.148125 3.434298 6.264886 3.910936 5.353135 2.949039 2.952045 7.195803 1.088748 4.652398 3.391308 6.147122 7.296994 2.162462 3.847812 3.852982 5.855727 6.707827 3.801436 5.823855 2.322424 3.796446 3.798256 2.326147 8.033176 7.757711 0.000000 2.562267 2.718920 2.173415 5.432883 3.436697 3.914285 3.596900 3.595978 6.151621 4.088357 1.093444 4.625474 3.420966 6.136238 4.878251 3.583722 3.581535 2.146965 6.197334 1.689554 5.910086 4.496004 4.094131 4.093799 4.494981 7.218888 5.982125 4.807377 0.000000 5.432366 3.914956 3.436935 2.564044 2.173828 2.719850 6.152903 6.151110 3.532411 3.420783 4.625716 1.093179 4.089041 3.648935 2.146545 6.165316 6.162338 4.879265 3.442368 5.910109 1.694921 6.009025 7.223720 7.222240 6.006457 4.060834 4.429754 4.299868 5.572415 0.000000 6.263946 5.353502 3.910879 2.718515 3.434071 2.147819 7.255296 7.254490 3.011691 6.147081 3.391242 4.652050 1.088808 2.878535 5.855170 6.824244 6.822577 2.162813 3.971910 5.821405 3.799335 7.840206 8.066811 8.066487 7.838877 3.821041 2.398584 7.221960 4.300511 4.807748 0.000000 6.996347 5.744026 4.625908 2.181669 3.574081 2.714040 8.208136 7.512164 3.495855 5.957567 4.942066 3.976662 3.253881 1.096731 5.183448 8.254122 6.801229 4.382406 4.715244 6.974784 2.536614 8.456272 9.116152 8.534284 7.745428 3.728169 3.816917 6.958476 5.943005 3.658193 3.295261 0.000000 8.271530 6.915616 5.770961 2.184540 4.511175 3.466745 9.315334 8.951188 2.826179 6.991523 6.137026 4.695889 4.083142 1.095006 5.993961 9.155695 8.398338 5.442279 4.178697 8.286183 2.456315 9.499710 10.298020 9.990328 9.123400 2.528205 3.275356 7.997824 7.203814 4.035470 3.844342 1.768488 0.000000 7.659155 6.485622 5.153017 2.195220 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8.495538 4.388240 3.801328 5.709528 5.810246 7.600494 5.427471 5.293848 1.106629 4.850243 8.759292 2.590092 7.543686 4.834062 4.345305 2.548619 3.108102 9.417142 8.544387 4.616894 3.315889 6.690135 6.713587 6.987078 8.638953 7.672395 6.257431 5.596132 6.254160 5.175998 1.787444 1.784955 0.000000 5.082088 4.684175 3.457016 4.706369 3.945222 3.449831 6.023625 6.121507 5.098164 5.897885 2.162128 5.380569 2.183592 5.131360 6.193861 5.630737 5.841558 1.095829 5.491410 4.344973 5.585378 6.857446 6.592503 6.662990 6.957604 6.104221 4.558695 6.833552 2.471549 6.021002 2.492557 5.294031 6.173292 4.644514 7.272349 5.336548 6.609929 4.987214 6.847309 5.587665 5.207686 0.000000 8.175711 6.956686 5.904642 3.553781 4.925694 4.125824 8.456652 9.497599 2.199307 7.129992 6.137140 5.253455 4.506877 4.755114 6.372604 7.552967 9.726590 5.532115 1.105469 8.200219 3.776944 8.651672 9.467319 10.338786 9.719492 2.524676 2.526066 8.078943 7.055876 4.923120 4.383823 5.685595 4.880397 4.978623 6.878750 6.528890 8.085380 7.580338 10.759907 9.069267 9.728719 6.103806 0.000000 7.315827 5.950082 5.092483 2.855019 3.922690 3.495732 7.628685 8.511008 2.198279 5.834053 5.724068 3.832128 4.394566 4.248950 4.881278 6.952332 8.768021 5.438142 1.106612 7.555721 2.578468 7.641809 8.706855 9.433600 8.567130 2.548295 3.108556 6.736594 6.704855 3.353117 4.616279 4.955793 4.388753 4.837401 5.242483 5.869267 7.517811 7.206431 9.740431 8.032932 8.951976 6.266366 1.787406 0.000000 6.393920 5.214341 4.178126 2.868839 3.361186 2.804111 6.708070 7.737292 2.196773 5.506675 4.450962 3.882535 3.233654 4.326721 4.939377 5.865298 8.017881 4.054161 1.104913 6.418272 3.155578 6.956004 7.715403 8.558842 7.999379 3.107103 2.547578 6.474527 5.353669 3.869812 3.493241 5.037514 4.821728 4.587599 5.613087 4.857017 6.492530 5.896857 9.069304 7.424539 8.022529 4.762147 1.788321 1.785144 0.000000 0.6475976 0.2115693 0.2097843 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12575 LenP2D= 40117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.55D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -738.153031440137 -738.307103165631 -0.154071725494 -738.585201632309 -0.278098466677 -738.583659189596 0.001542442713 -738.589763811075 -0.006104621479 -738.590147712886 -0.000383901812 -738.590188231216 -0.000040518329 -738.590196390976 -0.000008159761 -738.590521732015 -0.000325341039 -738.590525076519 -0.000003344504 -738.590524859974 0.000000216544 -738.590525155384 -0.000000295410 -738.590525165604 -0.000000010220 -738.590525166072 -0.000000000468 -738.590525166121 -0.000000000049 -738.590525166151 -0.000000000030 -738.590525166 16 7.352658585751e+02 -4.605171684459e+03 1.685120431874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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. 1.04105448e-02 2.48263284e-02 7.31604485e-03 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007907866 -0.004099527 0.003244815 -0.000522576 -0.016239998 0.010806824 -0.013387426 -0.004674658 0.004393162 0.003386220 0.005151970 -0.005525093 0.013305041 0.004545078 -0.004821935 0.000935324 0.016221724 -0.010666162 -0.004024301 -0.000106736 0.001506509 -0.004185642 -0.000780085 0.000322897 0.004917993 0.000703289 -0.001080923 0.001558606 0.011533547 -0.007653369 -0.017788106 0.005775716 -0.001813425 0.017595201 -0.005820275 0.001907732 -0.001484364 -0.011684801 0.008085623 0.000104887 -0.001679480 -0.005769587 -0.014114718 0.009197131 -0.004371831 0.002117666 0.004830743 0.003532347 0.001070333 -0.001452682 -0.006195083 0.014136951 -0.008949114 0.004318644 -0.001182386 0.001890291 0.006024150 -0.006447316 0.010763981 -0.006344765 0.005972796 -0.010604008 0.007898354 0.000620092 0.000316847 -0.001305368 -0.000622709 -0.001319787 -0.000214472 -0.000456118 -0.000266384 0.001412215 0.000728618 0.001334428 0.000058189 0.000745510 0.000459536 -0.001351378 -0.000954925 -0.001542337 -0.000172041 -0.004796280 0.001517543 -0.000529946 0.004313460 -0.003100142 0.001519635 -0.003925446 0.003269275 -0.001465024 0.004629753 -0.001576953 0.000424131 -0.003242387 -0.002059330 -0.004356014 0.006237697 0.003362187 -0.002222373 0.001883041 -0.004851699 0.004544506 0.001096254 0.004132726 -0.002835817 0.003857507 0.001870404 -0.001378739 -0.003050877 0.004407172 0.004579596 0.000129107 -0.006448340 0.003142933 -0.004119835 -0.002083671 -0.005368662 0.003779767 0.001654330 -0.001725698 0.000271979 -0.005466770 0.004611032 -0.001091155 -0.004191490 0.002867879 0.003900202 0.002414855 0.005326174 -0.000087634 0.005177962 -0.005005925 -0.003901940 -0.001532468 0.001646284 0.017788106 0.005686782 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.599730354220 -738.599739386601 -0.000009032381 -738.599739362331 0.000000024270 -738.599739410870 -0.000000048540 -738.599739413631 -0.000000002760 -738.599739414269 -0.000000000638 -738.599739414299 -0.000000000030 -738.599739414288 0.000000000010 -738.599739414 8 7.344525244098e+02 -4.561372623345e+03 1.663723772992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.911702 -9.911353 -9.907688 -9.907520 -9.902481 -9.899587 -9.899463 -9.899350 -9.896964 -9.896481 -9.895084 -9.894953 -9.889031 -9.888579 -9.888520 -9.880566 -9.874708 -9.874324 -9.874312 -0.789877 -0.752874 -0.726342 -0.723728 -0.679248 -0.670228 -0.663949 -0.652324 -0.636418 -0.601476 -0.568359 -0.556498 -0.549235 -0.540415 -0.529755 -0.503941 -0.482682 -0.459614 -0.445019 -0.430487 -0.417370 -0.399878 -0.391204 -0.383223 -0.380673 -0.376477 -0.369038 -0.363071 -0.359043 -0.352976 -0.350581 -0.344839 -0.336601 -0.334833 -0.330102 -0.318786 -0.310613 -0.303159 -0.298021 -0.295068 -0.289975 -0.285381 -0.284013 -0.279245 -0.273200 -0.271837 -0.267126 -0.260740 -0.235772 -0.215404 -0.181266 -0.063085 -0.035593 -0.003594 0.051874 0.086647 0.087122 0.091216 0.094407 0.097892 0.101650 0.108115 0.117483 0.125544 0.129298 0.136506 0.139430 0.143240 0.146417 0.151731 0.153917 0.155488 0.158081 0.165628 0.170527 0.174966 0.178038 0.179282 0.188584 0.188995 0.190296 0.195665 0.196933 0.199236 0.203253 0.210041 0.211287 0.211897 0.222874 0.223552 0.229862 0.232760 0.239327 0.243061 0.248526 0.249370 0.255287 0.264538 0.268015 0.272811 0.277463 0.288051 0.293824 0.305091 0.307287 0.320936 0.329227 0.329405 0.337764 0.339781 0.349354 0.357635 0.362740 0.368511 0.373288 0.375591 0.381103 0.391563 0.397829 0.402253 0.409656 0.417172 0.422510 0.426083 0.431553 0.434324 0.437938 0.446176 0.449040 0.455930 0.461874 0.470174 0.480622 0.494520 0.496772 0.507713 0.509959 0.518312 0.525666 0.537028 0.540817 0.559735 0.574655 0.598566 0.607980 0.609973 0.623237 0.634847 0.642150 0.656155 0.667527 0.670942 0.677780 0.700331 0.737406 0.776006 0.814951 0.844766 0.846865 0.864162 0.893444 0.917321 0.924613 0.937918 0.945265 0.959425 0.965348 0.977055 0.985037 0.994742 0.998136 1.014503 1.035683 1.045484 1.056139 1.069508 1.076686 1.098682 1.102040 1.107721 1.118234 1.128446 1.133957 1.143960 1.146312 1.149620 1.159139 1.165686 1.199633 1.209278 1.215331 1.231296 1.251577 1.265370 1.298277 1.305569 1.340560 1.345606 1.382411 1.403361 1.437529 1.468092 1.513215 1.525953 22.325121 22.501774 22.536853 22.547311 22.595879 22.601530 22.617814 22.635470 22.643764 22.659579 22.663374 22.664540 22.693406 22.704421 22.708857 22.734428 22.759639 22.793597 22.814747 15.953810 15.953542 15.954205 15.954383 15.958133 15.954747 15.957742 15.954782 15.953770 15.953689 15.953774 15.953779 15.958511 15.958257 15.958357 15.956905 15.957500 15.957256 15.957588 1.451060 1.417653 1.431623 1.399014 1.532145 1.350325 1.627426 1.452914 1.525394 1.427660 1.440732 1.405373 1.455656 1.293094 1.386486 1.323915 1.367373 1.002269 1.386559 1.233013 1.075982 1.089784 0.932890 1.195453 0.999593 0.916409 1.212798 1.142071 1.207335 1.251444 1.204252 1.140271 1.094662 1.105912 1.085905 1.137298 1.172272 1.153080 1.321951 1.185158 1.181446 1.152743 1.177357 1.174395 1.254301 1.192483 1.339963 1.405415 1.217524 1.168319 1.267382 1.405160 1.420122 1.452598 1.537121 1.146799 1.143316 1.110132 1.085764 1.068493 1.083116 1.121696 1.053188 1.175038 1.159227 1.266793 1.155101 1.031379 1.167676 1.113013 1.189334 1.371181 1.131675 1.188022 0.936881 1.010104 0.949161 1.026651 1.038400 1.160242 1.059311 1.204795 1.186924 1.184052 1.239470 1.137119 1.200364 1.111955 1.200878 1.373855 1.276074 1.301645 1.037609 1.173917 1.201870 1.321137 1.472965 1.404274 1.203099 1.188356 1.281525 1.498025 1.685451 1.581437 1.711077 1.825181 1.584634 1.494093 1.556937 1.677893 1.780084 1.717540 1.799038 1.582434 1.720618 1.629216 1.549430 2.110357 1.448284 1.999185 1.830876 2.289521 2.093937 2.499726 1.937092 2.056452 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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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.149078 0.381813 0.208384 -0.174655 0.200894 0.398896 -0.402529 -0.402435 -0.384354 -0.460958 -0.414096 -0.419151 -0.460254 -0.744728 -0.320258 -0.707356 -0.707554 -0.322334 -0.700796 0.177215 0.187651 0.200728 0.198531 0.198461 0.200771 0.200761 0.203987 0.239913 0.219607 0.217924 0.239118 0.230584 0.217788 0.212616 0.226185 0.237151 0.215425 0.208444 0.215372 0.237593 0.208463 0.226342 0.215802 0.206381 0.237737 0.00000 -9.89959 -9.89946 -9.89935 -9.89696 -9.89648 -9.89508 -9.89495 -9.88903 -9.88858 -9.88852 -9.88057 -9.87471 -9.87432 -9.87431 -0.78988 -0.75287 -0.72634 -0.72373 -0.67925 -0.67023 -0.66395 -0.65232 -0.63642 -0.60148 -0.56836 -0.55650 -0.54923 -0.54042 -0.52975 -0.50394 -0.48268 -0.45961 -0.44502 -0.43049 -0.41737 -0.39988 -0.39120 -0.38322 -0.38067 -0.37648 -0.36904 -0.36307 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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|44 H 1S|2S|45 H 1S|2S 1.17432 0.81401 0.71972 0.62456 0.85154 0.89518 0.87527 0.02717 0.12620 0.06842 1.17441 0.81376 0.75037 0.45998 0.90004 0.86178 0.80949 -0.23860 -0.00348 0.11589 1.17436 0.81370 0.74881 0.50682 0.90758 0.86826 0.82225 -0.18578 0.01713 0.11069 1.17431 0.81404 0.71986 0.61827 0.85322 0.89684 0.87195 0.03974 0.13065 0.07336 1.17436 0.81372 0.74863 0.50842 0.90752 0.86774 0.82273 -0.18411 0.01510 0.10929 1.17441 0.81376 0.75121 0.45481 0.89902 0.86249 0.80951 -0.24363 -0.01034 0.11615 1.17433 0.81421 0.72487 0.62979 0.88528 0.89124 0.86850 0.15799 0.15065 0.08589 1.17432 0.81421 0.72449 0.63149 0.88111 0.89104 0.87358 0.16166 0.13218 0.10322 1.17433 0.81424 0.72560 0.62365 0.88099 0.89126 0.87217 0.16043 0.13393 0.09739 1.17435 0.81399 0.74856 0.56012 0.92862 0.87353 0.82245 0.19939 0.13152 0.18552 1.17435 0.81395 0.75004 0.56516 0.93879 0.86481 0.81701 0.16531 0.15061 0.20372 1.17435 0.81396 0.74905 0.57209 0.93831 0.86412 0.81797 0.16316 0.14858 0.20621 1.17435 0.81399 0.74865 0.56351 0.92859 0.87360 0.82183 0.19977 0.12902 0.18839 1.17427 0.81429 0.72569 0.70134 0.90611 0.89303 0.89885 0.22309 0.17950 0.20303 1.17439 0.81407 0.75067 0.54371 0.91853 0.87578 0.81837 -0.00729 0.19266 0.22016 1.17425 0.81435 0.72351 0.69246 0.90991 0.91491 0.87922 0.20361 0.21973 0.16435 1.17425 0.81435 0.72353 0.69189 0.91719 0.88638 0.90024 0.21608 0.17746 0.19453 1.17439 0.81407 0.75074 0.54244 0.91857 0.87659 0.81759 -0.00850 0.19346 0.22294 1.17425 0.81436 0.72396 0.69018 0.91717 0.88676 0.90003 0.21685 0.17454 0.19146 0.52092 0.29059 0.52167 0.28187 0.51499 0.28612 0.51459 0.29018 0.51457 0.28944 0.51526 0.28815 0.51448 0.28778 0.51528 0.28777 0.51785 0.25107 0.51908 0.25456 0.51902 0.25694 0.51785 0.25131 0.51044 0.26110 0.51138 0.27710 0.51167 0.27493 0.51701 0.26179 0.51009 0.25485 0.51132 0.27705 0.51088 0.28472 0.51136 0.27744 0.50997 0.25542 0.51077 0.28385 0.51703 0.26149 0.51130 0.27743 0.51068 0.28489 0.50990 0.25630 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.176399 0.356357 0.216184 -0.192246 0.216600 0.372615 -0.382757 -0.387302 -0.373995 -0.438038 -0.443767 -0.447790 -0.441692 -0.719191 -0.301037 -0.696288 -0.695909 -0.302276 -0.689567 0.188497 0.196461 0.198893 0.195239 0.195996 0.196595 0.197742 0.196947 0.231087 0.226355 0.224038 0.230838 0.228459 0.211524 0.213403 0.221198 0.235055 0.211624 0.204394 0.211204 0.234602 0.205377 0.221472 0.211269 0.204428 0.233799 0.00000 -1.76523626e-03 2.30169039e-02 5.48716393e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0045 0.0585 0.0139 0.0603 -107.0645 -114.3536 -118.0199 0.0117 -1.1134 -6.2298 6.0815 -1.2076 -4.8739 0.0117 -1.1134 -6.2298 6.8663 -1.1301 -7.2461 0.3433 0.3226 -2.5690 0.4536 1.4040 -0.5763 -1.8567 -5728.9466 -1251.0344 -1309.7664 -41.4646 -9.0706 -62.1819 -87.9549 -6.0444 -39.0664 -1161.6381 -1173.6436 -393.8521 -35.5193 5.7626 -15.5754 0 -738.5997394 5.344E-9 1.016E-5 4.5214595,-0.8978361,-3.6236234,0.0086742,-0.8278,-4.6317037 C01 [X(C19H26)] -0.0017652 0.0230169 0.0054872 @ 0.000001086 0.000011093 -0.000012137 0.000021467 -0.000026277 0.000009717 -0.000007671 0.000007094 0.000000614 -0.000020330 -0.000020841 -0.000001745 0.000011143 0.000001798 -0.000001304 -0.000011244 0.000014139 -0.000013906 0.000001697 0.000010933 -0.000012034 -0.000006002 0.000019858 -0.000000911 0.000014825 -0.000010997 0.000020062 0.000018805 0.000026285 -0.000013753 -0.000019706 0.000012020 -0.000014170 0.000024740 -0.000024069 0.000013258 -0.000024519 -0.000019585 0.000015874 -0.000007717 0.000002460 -0.000010330 -0.000031105 0.000003201 0.000007680 0.000013547 -0.000004286 0.000016652 0.000009117 -0.000010624 -0.000011869 0.000027848 -0.000003424 -0.000004682 -0.000006980 0.000008638 0.000005824 -0.000004129 0.000004335 0.000000309 -0.000002318 0.000003504 0.000001445 -0.000003206 0.000001656 0.000001182 0.000002289 -0.000004896 -0.000002742 0.000003420 0.000000952 -0.000002472 0.000003850 0.000005938 0.000001365 -0.000007890 -0.000000027 0.000000094 -0.000000335 -0.000004192 -0.000003953 0.000000260 0.000001727 0.000003468 0.000005446 -0.000003635 -0.000003124 0.000001660 0.000005682 0.000005481 -0.000001494 -0.000003531 -0.000006004 0.000004175 0.000002641 0.000005627 0.000004736 0.000000292 0.000008306 -0.000000566 -0.000002015 0.000005017 0.000006958 0.000001537 0.000003157 -0.000006585 -0.000005433 -0.000001676 -0.000001849 -0.000001194 -0.000003481 -0.000008895 0.000000532 -0.000002237 -0.000001122 0.000011510 -0.000004260 -0.000004717 0.000008765 -0.000000715 -0.000007961 0.000007707 -0.000006197 -0.000006058 -0.000003108 -0.000005407 0.000001475 -0.000012249 0.000005132 0.000008653 -0.000006404 0.000008366 0.000005202 -0.000007515 0.000000480 228.2032999999999 AuxInfo=1/0/N:19,16,17,14,9,7,8,18,15,13,10,12,11,4,1,6,2,5,3/E:(2,3)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:45CC3C3CC3C3CCCC3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;s4s5;s1;s1;s4;s2;s3;s5;s6;s4;s10s12;s7;s8;s11s13;s9;s1;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000271129 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H26)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:19,16,17,14,9,7,8,18,15,13,10,12,11,4,1,6,2,5,3/E:(2,3)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:45CC3C3CC3C3CCCC3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;s4s5;s1;s1;s4;s2;s3;s5;s6;s4;s10s12;s7;s8;s11s13;s9;s1;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17316.inp" -scrdir="/scratch/" chk=000271129-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 000271129 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000253 0.000072 0.100161 0.025790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.736355e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.5966083505 242 560 242 70 70 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 45 45 45 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 0 228.2032999999999 AuxInfo=1/0/N:19,16,17,14,9,7,8,18,15,13,10,12,11,4,1,6,2,5,3/E:(2,3)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:45CC3C3CC3C3CCCC3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;s4s5;s1;s1;s4;s2;s3;s5;s6;s4;s10s12;s7;s8;s11s13;s9;s1;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.536710 0.000000 2.629998 1.451821 0.000000 6.556981 5.150345 3.956132 0.000000 3.958263 2.523526 1.463685 2.626961 0.000000 5.152849 3.848011 2.523055 1.536853 1.451837 0.000000 1.560066 2.558375 3.671791 7.427554 4.874317 6.083291 0.000000 1.558978 2.565603 3.723202 7.489332 4.921315 6.151769 2.565191 0.000000 7.495545 6.157631 4.927558 1.558720 3.730833 2.569686 8.166135 8.610403 0.000000 2.520415 1.402220 2.455550 5.312991 2.855069 4.306799 3.123227 3.088022 6.378448 0.000000 3.054428 2.524392 1.435665 4.399936 2.487822 2.864732 4.100744 4.180638 5.172574 3.783443 0.000000 4.400626 2.865810 2.488051 3.049574 1.435814 2.524908 5.152335 5.167583 4.190703 2.444533 3.789454 0.000000 5.317398 4.307254 2.855522 2.522780 2.456123 1.401909 6.286699 6.371465 3.090044 5.121065 2.444536 3.784096 0.000000 7.414509 6.064271 4.855946 1.553473 3.649398 2.544989 8.485051 8.142823 2.562201 6.262123 5.139599 4.071718 3.119445 0.000000 3.852695 2.468229 2.849246 4.443970 2.464497 3.799452 4.442259 4.422673 5.537778 1.423212 4.284367 1.394431 4.920452 5.409244 0.000000 2.599024 3.109678 3.750633 7.138243 4.828148 5.831100 1.543288 3.958906 7.596141 3.781063 3.979179 5.260854 5.925398 8.352901 4.827040 0.000000 2.596644 3.111760 3.843112 7.254971 4.911198 5.963995 3.959232 1.543429 8.518745 3.707133 4.141737 5.274847 6.099414 7.621497 4.773223 5.181830 0.000000 4.448727 3.799221 2.464630 3.854173 2.849482 2.467542 5.437888 5.527964 4.426886 4.920016 1.394332 4.284747 1.423356 4.435806 5.122841 5.114123 5.303643 0.000000 7.266401 5.978093 4.925879 2.594516 3.860552 3.119666 7.649882 8.527642 1.543360 6.117508 5.286200 4.165732 3.710901 3.953413 5.327717 6.886105 8.712900 4.781415 0.000000 1.106205 2.175309 2.712379 6.628237 4.168800 5.131417 2.154297 2.149799 7.491932 3.433683 2.570756 4.923136 4.998721 7.414198 4.640461 2.783458 2.781810 3.905218 7.343087 0.000000 6.620446 5.122557 4.160513 1.105025 2.704089 2.172153 7.413495 7.483142 2.146213 4.988435 4.916382 2.561034 3.432018 2.154068 3.895556 7.205395 7.334638 4.636745 2.770159 6.871255 0.000000 2.190880 2.802026 4.097039 7.629231 5.086406 6.412260 1.108588 2.834837 8.405935 2.829657 4.824039 5.050550 6.832802 8.725259 4.100130 2.180749 4.298095 6.157181 7.821338 3.075251 7.453016 0.000000 2.177882 3.500107 4.587611 8.438733 5.877692 7.046467 1.109125 2.706810 9.181373 4.100884 4.811724 6.209853 7.128301 9.439451 5.470698 2.180779 4.136733 6.142223 8.686170 2.490124 8.469863 1.775644 0.000000 2.175210 3.504181 4.620805 8.484542 5.910411 7.095588 2.712157 1.109070 9.545454 4.080833 4.865453 6.222029 7.188938 9.149619 5.460037 4.133900 2.180946 6.205660 9.410508 2.477248 8.524029 3.086639 2.382427 0.000000 2.194545 2.822781 4.159642 7.709776 5.150355 6.496712 2.830956 1.108608 8.869742 2.805235 4.906339 5.084930 6.928963 8.400386 4.095514 4.300717 2.181063 6.252434 8.725256 3.074983 7.543448 2.649516 3.065296 1.773927 0.000000 8.489570 7.100108 5.914736 2.174572 4.625986 3.506463 9.171169 9.544094 1.108966 7.194434 6.225194 4.873083 4.081379 2.709604 6.213605 8.631070 9.400298 5.462482 2.182034 8.532527 2.478283 9.347182 10.205245 10.513144 9.743486 0.000000 7.714416 6.499926 5.153882 2.193763 4.163902 2.823096 8.425661 8.865441 1.108464 6.933225 5.087567 4.912730 2.804075 2.830525 6.259052 7.787617 8.709406 4.097386 2.181991 7.550443 3.071574 8.798728 9.378909 9.740852 9.251320 1.773875 0.000000 2.693884 2.163543 3.453593 6.377275 3.951044 5.402846 2.976864 2.896389 7.430011 1.096268 4.681000 3.425720 6.195274 7.307999 2.174667 3.914187 3.775777 5.904224 7.092780 3.765414 5.985999 2.362236 3.814168 3.765585 2.268491 8.222317 8.010233 0.000000 2.692447 2.763676 2.196089 5.491873 3.485534 3.957376 3.692421 3.775728 6.221042 4.154085 1.092972 4.678384 3.428543 6.189481 4.940435 3.655497 3.826878 2.147771 6.259426 1.874008 5.997608 4.587680 4.191845 4.248472 4.665442 7.286934 6.075419 4.873643 0.000000 5.492644 3.958616 3.486410 2.688437 2.197233 2.765909 6.201728 6.215839 3.789113 3.428330 4.679243 1.093159 4.156062 3.661183 2.147463 6.236437 6.247774 4.941992 3.855849 6.004997 1.866850 6.038476 7.271554 7.283463 6.072116 4.259208 4.674564 4.314184 5.640230 0.000000 6.381794 5.403272 3.951472 2.698392 3.454178 2.163633 7.332434 7.423390 2.894713 6.195278 3.425753 4.681676 1.096242 2.984100 5.904713 6.886771 7.075417 2.174873 3.772345 5.996346 3.766902 7.903346 8.150544 8.216922 8.006146 3.763436 2.262729 7.276065 4.314619 4.875757 0.000000 7.072946 5.747505 4.667798 2.207762 3.549901 2.778850 8.261485 7.610083 3.531199 5.887161 5.055219 3.863123 3.432712 1.104900 5.072459 8.331709 6.953255 4.548541 4.786006 7.125082 2.526580 8.466556 9.181246 8.637571 7.829229 3.735651 3.843648 6.883494 6.057118 3.535696 3.525822 0.000000 8.404141 7.002579 5.851677 2.201369 4.554354 3.507758 9.427073 9.116478 2.800546 7.060950 6.211269 4.743386 4.144195 1.106360 6.062523 9.269791 8.606044 5.501666 4.210899 8.460760 2.476251 9.597224 10.411975 10.146999 9.301251 2.485863 3.185929 8.076423 7.272612 4.111905 3.894847 1.792359 0.000000 7.681644 6.454433 5.130504 2.207840 4.129884 2.841162 8.792526 8.444268 2.833786 6.862996 5.103692 4.840010 2.885034 1.105704 6.175098 8.596898 7.850125 4.157234 4.305424 7.521313 3.087887 9.159093 9.688650 9.389028 8.832073 3.060750 2.652700 7.933180 6.093335 4.589798 2.419875 1.784846 1.787543 0.000000 4.703893 3.450406 3.945003 5.077165 3.456985 4.684699 5.133505 5.094332 6.132705 2.183484 5.380209 2.162198 5.898459 5.993041 1.095851 5.576318 5.484702 6.193944 5.868665 5.587955 4.336229 4.585934 6.125808 6.101954 4.556805 6.672532 6.965603 2.492295 6.019399 2.470847 6.834224 5.629753 6.498034 6.866811 0.000000 2.874329 2.793945 3.222360 6.235006 4.052694 5.029461 2.198172 4.338668 6.631257 3.325471 3.660114 4.420879 5.270399 7.534182 4.117199 1.104801 5.426605 4.683443 5.851274 3.166210 6.251471 2.546974 3.107206 4.758155 4.581898 7.640007 6.897689 3.664725 3.648152 5.327094 6.224706 7.584963 8.396888 7.840493 4.873915 0.000000 3.556670 4.112346 4.808383 8.019408 5.791586 6.784753 2.198015 4.756874 8.368355 4.578112 5.056921 6.101685 6.908552 9.303547 5.577717 1.105567 6.097569 6.134959 7.508265 3.790779 8.031422 2.523668 2.521259 4.784504 4.973875 9.379892 8.585099 4.540523 4.717029 7.021704 7.836270 9.324468 10.180839 9.572539 6.197759 1.787893 0.000000 2.863465 3.495554 3.827659 7.205630 5.012605 5.818145 2.199072 4.254993 7.593026 4.461744 3.641399 5.713968 5.647792 8.352701 5.488685 1.106620 5.297761 4.661204 6.969022 2.596934 7.438387 3.108307 2.547755 4.331992 4.835138 8.671933 7.625530 4.737211 3.130659 6.697463 6.534929 8.376915 9.319616 8.453793 6.350257 1.784756 1.787174 0.000000 3.555064 4.119449 4.908711 8.164600 5.890341 6.942320 4.758105 2.198883 9.488869 4.505566 5.228141 6.126969 7.110053 8.426692 5.525993 6.097559 1.105539 6.345792 9.728283 3.785814 8.194540 4.977477 4.783839 2.521179 2.525068 10.328670 9.702453 4.390768 4.892161 7.045082 8.059244 7.670135 9.374810 8.675046 6.099546 6.404881 6.939273 6.253694 0.000000 2.873776 2.798143 3.343872 6.383359 4.163026 5.200892 4.335312 2.197455 7.729335 3.230473 3.859688 4.438686 5.489398 6.678937 4.045199 5.428741 1.104827 4.916354 8.019383 3.172940 6.412467 4.566530 4.757182 3.106718 2.546334 8.549303 7.984172 3.497508 3.843699 5.340923 6.458360 5.956907 7.626187 6.980820 4.754449 5.449662 6.403425 5.609679 1.788174 0.000000 2.856519 3.484829 3.900956 7.300720 5.073741 5.931114 4.256593 2.198523 8.495538 4.388240 3.801328 5.709528 5.810246 7.600494 5.427471 5.293848 1.106629 4.850243 8.759291 2.590091 7.543686 4.834061 4.345306 2.548619 3.108103 9.417142 8.544387 4.616895 3.315889 6.690134 6.713587 6.987078 8.638952 7.672395 6.257431 5.596132 6.254160 5.175999 1.787444 1.784955 0.000000 5.082088 4.684175 3.457016 4.706370 3.945223 3.449831 6.023626 6.121507 5.098164 5.897885 2.162128 5.380569 2.183591 5.131360 6.193861 5.630737 5.841559 1.095830 5.491409 4.344973 5.585378 6.857446 6.592504 6.662991 6.957605 6.104221 4.558694 6.833553 2.471549 6.021002 2.492557 5.294031 6.173292 4.644514 7.272349 5.336548 6.609929 4.987214 6.847310 5.587666 5.207687 0.000000 8.175711 6.956685 5.904642 3.553780 4.925694 4.125824 8.456652 9.497598 2.199306 7.129992 6.137140 5.253455 4.506877 4.755113 6.372603 7.552967 9.726591 5.532114 1.105469 8.200219 3.776944 8.651672 9.467319 10.338786 9.719492 2.524676 2.526066 8.078943 7.055875 4.923120 4.383822 5.685595 4.880397 4.978623 6.878750 6.528890 8.085380 7.580338 10.759907 9.069267 9.728719 6.103806 0.000000 7.315826 5.950081 5.092483 2.855019 3.922690 3.495732 7.628685 8.511007 2.198278 5.834052 5.724068 3.832128 4.394567 4.248950 4.881278 6.952331 8.768021 5.438142 1.106612 7.555721 2.578468 7.641809 8.706855 9.433600 8.567130 2.548295 3.108557 6.736594 6.704855 3.353117 4.616279 4.955793 4.388753 4.837401 5.242483 5.869266 7.517811 7.206430 9.740431 8.032932 8.951976 6.266366 1.787406 0.000000 6.393920 5.214340 4.178125 2.868839 3.361186 2.804111 6.708070 7.737292 2.196774 5.506675 4.450962 3.882535 3.233654 4.326721 4.939377 5.865298 8.017881 4.054161 1.104913 6.418272 3.155579 6.956004 7.715403 8.558842 7.999379 3.107103 2.547579 6.474527 5.353668 3.869813 3.493241 5.037514 4.821728 4.587599 5.613087 4.857017 6.492530 5.896857 9.069304 7.424539 8.022529 4.762147 1.788321 1.785145 0.000000 C19H26 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 0 228.2032999999999 AuxInfo=1/0/N:19,16,17,14,9,7,8,18,15,13,10,12,11,4,1,6,2,5,3/E:(2,3)(6,7)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3/rA:45CC3C3CC3C3CCCC3C3C3C3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s3;s4s5;s1;s1;s4;s2;s3;s5;s6;s4;s10s12;s7;s8;s11s13;s9;s1;s4;s7;s7;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6475976 0.2115693 0.2097843 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= 13861 NPrTT= 69112 LenC2= 12575 LenP2D= 40117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.55D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -738.187456003586 -738.332684152034 -0.145228148448 -738.595461398286 -0.262777246252 -738.593513613830 0.001947784455 -738.599312923597 -0.005799309767 -738.599751890257 -0.000438966659 -738.599794465611 -0.000042575355 -738.599803135826 -0.000008670214 -738.599662877334 0.000140258492 -738.599665624791 -0.000002747457 -738.599664815228 0.000000809562 -738.599665862216 -0.000001046988 -738.599665874340 -0.000000012123 -738.599665874983 -0.000000000643 -738.599665875118 -0.000000000135 -738.599665875147 -0.000000000030 -738.599665875 16 7.344527152284e+02 -4.561372505769e+03 1.663723516315e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197644 IEndB= 197644 NGot= 402653184 MDV= 402530987 LenX= 402530987 LenY= 402471982 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652488 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= 820000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 4.89D+02 1.21D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.26D+02 2.38D+00. 135 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.84D-01 4.71D-02. 135 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.89D-05 5.75D-04. 63 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 3.86D-09 4.69D-06. 4 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 2.77D-13 3.41D-08. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.14D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 609 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.695 7.736 151.731 10.094 5.673 207.465 453.432 22.806 219.724 31.532 23.631 468.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6193.400S 2018-03-16T07:18:05.000+01:00 -9.91172 -9.91136 -9.90770 -9.90752 -9.90247 -9.89960 -9.89945 -9.89936 -9.89698 -9.89649 -9.89509 -9.89496 -9.88903 -9.88857 -9.88851 -9.88055 -9.87471 -9.87432 -9.87431 -0.78988 -0.75287 -0.72634 -0.72372 -0.67925 -0.67022 -0.66396 -0.65233 -0.63642 -0.60148 -0.56836 -0.55650 -0.54924 -0.54042 -0.52976 -0.50394 -0.48268 -0.45961 -0.44503 -0.43049 -0.41737 -0.39988 -0.39120 -0.38323 -0.38067 -0.37648 -0.36903 -0.36307 -0.35904 -0.35298 -0.35058 -0.34484 -0.33661 -0.33484 -0.33011 -0.31879 -0.31061 -0.30316 -0.29803 -0.29507 -0.28998 -0.28538 -0.28402 -0.27925 -0.27321 -0.27184 -0.26713 -0.26074 -0.23578 -0.21540 -0.18127 -0.06310 -0.03559 -0.00360 0.05187 0.08664 0.08712 0.09122 0.09441 0.09789 0.10164 0.10810 0.11748 0.12555 0.12928 0.13651 0.13943 0.14324 0.14642 0.15175 0.15392 0.15549 0.15808 0.16563 0.17053 0.17496 0.17804 0.17928 0.18858 0.18899 0.19030 0.19567 0.19693 0.19924 0.20324 0.21004 0.21128 0.21188 0.22287 0.22355 0.22985 0.23276 0.23933 0.24305 0.24851 0.24933 0.25528 0.26454 0.26801 0.27280 0.27745 0.28805 0.29382 0.30509 0.30729 0.32091 0.32919 0.32939 0.33772 0.33975 0.34935 0.35763 0.36271 0.36851 0.37327 0.37558 0.38111 0.39158 0.39776 0.40223 0.40966 0.41717 0.42253 0.42607 0.43156 0.43432 0.43794 0.44617 0.44900 0.45591 0.46187 0.47016 0.48063 0.49451 0.49677 0.50770 0.50996 0.51831 0.52565 0.53702 0.54078 0.55973 0.57467 0.59860 0.60802 0.61001 0.62326 0.63487 0.64216 0.65615 0.66755 0.67096 0.67783 0.70034 0.73744 0.77603 0.81495 0.84480 0.84687 0.86417 0.89346 0.91732 0.92461 0.93793 0.94523 0.95942 0.96533 0.97705 0.98496 0.99469 0.99814 1.01450 1.03570 1.04546 1.05614 1.06951 1.07669 1.09868 1.10203 1.10773 1.11824 1.12844 1.13396 1.14397 1.14632 1.14962 1.15914 1.16568 1.19962 1.20925 1.21528 1.23129 1.25156 1.26537 1.29829 1.30560 1.34056 1.34561 1.38239 1.40336 1.43753 1.46807 1.51318 1.52594 22.32511 22.50176 22.53685 22.54731 22.59587 22.60153 22.61782 22.63546 22.64376 22.65958 22.66337 22.66454 22.69341 22.70442 22.70886 22.73442 22.75963 22.79359 22.81474 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 C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.175725 0.355806 0.216103 -0.191678 0.216546 0.372253 -0.382738 -0.387544 -0.374252 -0.437801 -0.443809 -0.447746 -0.441450 -0.719154 -0.300949 -0.696384 -0.695844 -0.302184 -0.689538 0.188361 0.196363 0.198868 0.195228 0.196023 0.196600 0.197779 0.196952 0.231045 0.226355 0.224063 0.230819 0.228448 0.211480 0.213352 0.221174 0.235078 0.211627 0.204418 0.211208 0.234587 0.205344 0.221434 0.211280 0.204411 0.233792 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 C C C C C C C C C C C C C C C C C C C 0.012636 0.355806 0.216103 0.004685 0.216546 0.372253 0.011358 0.005078 0.020480 -0.206756 -0.217454 -0.223683 -0.210631 -0.065874 -0.079775 -0.045261 -0.044705 -0.080751 -0.040055 0.00000 1.31780725e-03 1.94606857e-02 1.38646280e-02 2.64694834e+02 7.73611842e+00 1.51730940e+02 1.00942839e+01 5.67324562e+00 2.07464916e+02 -9.9083 -6.9625 -0.0007 -0.0006 -0.0004 5.5663 10.5962 20.5050 29.5942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.6205 20.1264 29.5630 69.7558 77.8665 93.0182 126.8368 129.7454 152.9921 156.3181 183.6442 190.3567 202.8929 214.8513 233.3514 239.0365 263.5513 264.6800 300.3509 326.8616 366.0658 401.3504 417.1164 440.2072 469.0543 481.3698 482.0375 529.8497 569.4681 580.4141 583.8187 641.1840 699.0859 738.2165 759.3883 768.6001 782.5469 795.4126 798.5949 809.1940 834.0845 844.1509 862.1951 896.5746 904.0310 912.1803 929.4125 956.5849 977.2362 978.6123 996.0713 1012.1225 1024.9434 1040.3597 1049.4509 1053.1987 1063.8649 1079.5668 1098.2876 1099.9337 1102.5318 1135.6717 1149.3724 1168.5889 1180.4622 1194.9732 1228.2543 1236.7185 1241.3866 1248.1920 1251.8908 1258.7407 1272.0034 1282.7245 1318.2459 1322.7605 1328.1104 1332.8811 1345.0339 1382.3461 1387.2501 1388.7998 1389.5729 1390.4060 1392.2385 1419.3401 1420.4695 1459.5061 1462.0303 1464.9319 1471.5626 1473.5851 1474.3093 1475.1617 1475.4529 1478.7683 1483.0353 1483.7499 1484.4604 1525.2477 1591.8016 1596.0745 1619.3300 2965.4290 2970.2708 2971.1647 2974.5664 2975.7718 2976.5570 2976.8320 3000.0723 3009.4549 3014.7007 3028.7769 3030.9764 3068.1754 3068.2017 3069.2119 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