Gaussian 09 GINC-KIMIK2032 CBGUSER 000093686 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,9,12,7,13,14,11,8,5,4,15,3,10,6,2,1/E:(1,2)/CRV:7.3,9.3,12.3,14.3,15.3,17.1/rA:43O1CCCCC3CC3CC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s1s2;s6;s10;s11;s13;s14;s15;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21469.inp" -scrdir="/scratch/" chk=000093686.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000093686 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 10 3 5 7 10 4 9 18 6 19 20 8 21 22 8 11 23 24 25 26 27 28 29 12 13 30 31 32 33 34 14 35 36 15 37 16 17 38 39 40 41 42 43 1.23 1.5541 1.5449 1.5364 1.5145 1.5478 1.5373 1.0967 1.5083 1.0973 1.0949 1.5022 1.0974 1.0978 1.3434 1.5002 1.0961 1.0952 1.0967 1.087 1.0942 1.0958 1.0943 1.5048 1.5257 1.0972 1.098 1.0899 1.0914 1.0956 1.5032 1.0906 1.0977 1.3464 1.0895 1.5024 1.5055 1.0946 1.0949 1.0947 1.0898 1.0943 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 7 2 2 2 4 4 9 3 3 3 6 6 19 2 2 2 8 8 21 4 4 8 2 2 2 23 23 24 5 5 6 3 3 3 27 27 28 1 1 2 6 6 6 13 13 30 10 10 10 32 32 33 11 11 11 14 14 35 13 13 15 14 14 16 15 15 15 38 38 39 15 15 15 41 41 42 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 7 10 7 10 10 4 9 18 9 18 18 6 19 20 19 20 20 8 21 22 21 22 22 8 11 11 23 24 25 24 25 25 6 26 26 27 28 29 28 29 29 2 12 12 13 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 15 37 37 16 17 17 38 39 40 39 40 40 41 42 43 42 43 43 111.2627 112.5873 108.7215 109.6857 109.268 105.0892 110.731 113.3029 110.3976 109.9508 107.2743 104.8685 114.4578 109.153 108.2612 109.6147 108.8048 106.2197 114.1056 110.9092 110.0411 108.7755 106.9369 105.6595 122.0356 116.1141 121.849 111.1865 112.3227 111.6782 106.4835 107.0047 107.8653 124.0132 116.2259 119.7605 112.2065 110.5264 111.2466 107.5935 108.1259 106.9206 121.6376 121.6414 116.721 111.5465 109.0163 111.1066 109.2876 109.8227 105.8857 112.3604 110.9761 108.2898 110.8028 106.8843 107.2772 110.8825 110.0789 108.1507 114.6753 107.31 105.3697 127.7163 114.9496 117.3318 125.0824 120.459 114.4559 110.4931 111.5743 110.3771 107.829 108.6967 107.763 115.4856 110.0161 109.5203 108.4629 105.4511 107.5516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 5 5 5 10 10 10 3 3 5 5 7 7 2 2 2 9 9 9 18 18 18 2 2 2 4 4 4 18 18 18 3 3 19 19 20 20 2 2 21 21 22 22 4 4 11 11 4 4 4 8 8 8 1 1 1 2 2 2 6 6 6 30 30 30 31 31 31 11 11 35 35 36 36 13 13 37 37 14 14 14 17 17 17 14 14 14 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 9 18 4 9 18 4 9 18 8 21 22 8 21 22 8 21 22 23 24 25 23 24 25 23 24 25 1 12 1 12 1 12 6 19 20 6 19 20 6 19 20 27 28 29 27 28 29 27 28 29 8 11 8 11 8 11 6 26 6 26 6 26 5 26 5 26 13 30 31 13 30 31 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 15 37 15 37 15 37 16 17 16 17 38 39 40 38 39 40 41 42 43 41 42 43 55.6676 -68.4064 174.3194 179.2665 55.1925 -62.0817 -64.7136 171.2124 53.9382 -40.5772 -163.8352 79.6174 -165.8135 70.9285 -45.6189 79.481 -43.777 -160.3243 -76.6927 42.5236 163.8616 47.778 166.9943 -71.6677 165.1295 -75.6542 45.6838 121.602 -58.5009 -0.0052 179.8918 -117.6406 62.2564 -42.8376 -166.0928 78.6949 83.1333 -40.1219 -155.3342 -163.366 73.3789 -41.8334 59.9004 179.9966 -61.3821 -64.5979 55.4983 174.1195 -179.636 -59.5398 59.0814 14.8837 -165.5383 137.89 -42.532 -106.3501 73.2279 12.3972 -167.3927 136.8041 -42.9858 -109.5214 70.6887 1.0954 -179.1218 -178.4585 1.3243 -61.6574 59.1203 175.4396 117.9214 -121.3008 -4.9815 127.0871 -108.2328 9.2651 -52.8099 71.8702 -170.632 -64.5562 63.4101 178.0433 174.8248 -57.209 57.4242 59.0771 -172.9566 -58.3235 123.839 -56.7436 -1.5872 177.8302 -118.2476 61.1699 179.9923 0.6263 0.5869 -178.7791 -117.9672 1.9846 121.7755 61.4325 -178.6157 -58.8248 17.1067 -106.0566 135.9305 -162.3234 74.5134 -43.4995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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= 11262 LenP2D= 36750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.27D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00247 0.00280 0.00296 0.00487 0.00523 0.00634 0.00710 0.00763 0.00806 0.00852 0.01295 0.01358 0.01444 0.01653 0.01943 0.02971 0.03103 0.03262 0.04065 0.04183 0.04300 0.04475 0.04767 0.04999 0.05238 0.05297 0.05359 0.05411 0.05564 0.05577 0.05626 0.05752 0.05940 0.06482 0.06754 0.06939 0.07008 0.07100 0.07349 0.07362 0.07409 0.09073 0.09287 0.09390 0.09579 0.09610 0.10123 0.12665 0.12802 0.13056 0.15365 0.15499 0.15796 0.15815 0.15964 0.15993 0.15995 0.15999 0.16000 0.16001 0.16002 0.16010 0.16023 0.16032 0.16078 0.16135 0.16185 0.16306 0.16835 0.18510 0.21357 0.22220 0.23006 0.24385 0.24735 0.24981 0.25407 0.25814 0.27194 0.27264 0.27970 0.28703 0.29074 0.30003 0.30860 0.31128 0.31597 0.31757 0.31862 0.32053 0.32688 0.33105 0.33810 0.33891 0.33921 0.33944 0.33972 0.33999 0.34040 0.34050 0.34114 0.34124 0.34142 0.34189 0.34228 0.34245 0.34273 0.34297 0.34338 0.34344 0.34416 0.34689 0.34770 0.34801 0.34852 0.35046 0.35210 0.37358 0.38221 0.53949 0.58176 0.88332 RFO step: Lambda=-2.04119964D-08. 1 2 0.00059419 0.00000022 0.00000019 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 2.38170 2.97148 2.93524 2.94909 2.94742 2.93643 2.92595 2.09695 2.87989 2.09753 2.09952 2.86480 2.09231 2.09895 2.56986 2.87164 2.08586 2.08900 2.08955 2.07784 2.08675 2.09041 2.08678 2.89277 2.96184 2.09996 2.09316 2.08509 2.09118 2.08172 2.86181 2.08935 2.09816 2.57714 2.08297 2.87263 2.87100 2.09438 2.08619 2.09469 2.08440 2.09522 2.09468 1.91776 1.94992 1.92047 1.91022 1.92021 1.84408 1.91413 1.96963 1.88762 1.92725 1.89066 1.87212 1.97662 1.90590 1.92224 1.91341 1.89847 1.84239 1.98774 1.89535 1.90565 1.89942 1.91460 1.85644 2.10735 2.04357 2.13134 1.92370 1.95919 1.93167 1.88100 1.87637 1.88919 2.17664 2.02811 2.07829 1.94183 1.91651 1.95890 1.87676 1.89322 1.87353 2.12716 2.08843 2.06698 1.98175 1.92163 1.91178 1.88432 1.89346 1.86716 1.96067 1.92008 1.90535 1.87105 1.91641 1.88883 1.95037 1.91392 1.87540 1.94466 1.92145 1.85432 2.24611 1.99253 2.04283 2.10848 2.18028 1.99390 1.94884 1.95029 1.91662 1.89034 1.87272 1.88215 1.97907 1.92295 1.92761 1.89313 1.87850 1.85801 1.04621 -1.11030 3.10474 -3.11328 1.01339 -1.05475 -1.07066 3.05601 0.98787 -0.70592 -2.82525 1.44060 -2.85315 1.31070 -0.70663 1.41111 -0.70822 -2.72556 -1.16730 0.92962 3.04253 0.96074 3.05766 -1.11262 3.02765 -1.15861 0.95429 2.32819 -0.85136 0.21278 -2.96677 -1.84746 1.25617 -0.86455 -3.00200 1.26562 1.31664 -0.82081 -2.83637 -2.92118 1.22455 -0.79102 1.09958 -3.10798 -1.02556 -1.04966 1.02597 3.10839 -3.10645 -1.03081 1.05161 0.34613 -2.84078 2.47940 -0.70751 -1.79726 1.29902 0.18808 -2.93534 2.30515 -0.81827 -1.95355 1.20622 0.00630 3.12924 -3.08765 0.03528 -1.10634 1.00863 3.05725 1.98926 -2.17895 -0.13033 2.40075 -1.79959 0.27065 -0.70375 1.37910 -2.83385 -1.05826 1.10700 3.11534 3.08917 -1.02876 0.97958 1.07154 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-0.00013 -0.00007 -0.00008 -0.00006 2.38174 2.97138 2.93526 2.94916 2.94734 2.93647 2.92589 2.09696 2.87988 2.09753 2.09952 2.86479 2.09231 2.09896 2.56987 2.87160 2.08586 2.08900 2.08956 2.07785 2.08676 2.09041 2.08680 2.89273 2.96192 2.09994 2.09316 2.08507 2.09118 2.08174 2.86178 2.08935 2.09817 2.57712 2.08297 2.87263 2.87099 2.09439 2.08620 2.09468 2.08441 2.09521 2.09469 1.91777 1.94994 1.92050 1.91010 1.92028 1.84404 1.91409 1.96958 1.88766 1.92735 1.89060 1.87214 1.97664 1.90589 1.92221 1.91338 1.89851 1.84240 1.98774 1.89532 1.90566 1.89941 1.91461 1.85645 2.10733 2.04358 2.13134 1.92368 1.95927 1.93157 1.88098 1.87643 1.88919 2.17663 2.02812 2.07830 1.94190 1.91652 1.95887 1.87674 1.89319 1.87352 2.12717 2.08840 2.06699 1.98175 1.92168 1.91180 1.88424 1.89344 1.86718 1.96077 1.92002 1.90534 1.87110 1.91639 1.88876 1.95048 1.91393 1.87531 1.94468 1.92140 1.85433 2.24608 1.99256 2.04284 2.10852 2.18029 1.99384 1.94881 1.95031 1.91660 1.89033 1.87272 1.88221 1.97909 1.92293 1.92760 1.89313 1.87849 1.85801 1.04625 -1.11032 3.10470 -3.11336 1.01326 -1.05491 -1.07075 3.05587 0.98770 -0.70592 -2.82522 1.44063 -2.85312 1.31077 -0.70657 1.41121 -0.70809 -2.72542 -1.16662 0.93033 3.04321 0.96138 3.05832 -1.11198 3.02831 -1.15794 0.95495 2.32919 -0.85059 0.21370 -2.96609 -1.84643 1.25697 -0.86459 -3.00202 1.26562 1.31657 -0.82085 -2.83641 -2.92121 1.22455 -0.79101 1.09924 -3.10830 -1.02590 -1.04998 1.02567 3.10807 -3.10675 -1.03110 1.05130 0.34609 -2.84090 2.47935 -0.70764 -1.79728 1.29891 0.18797 -2.93543 2.30499 -0.81841 -1.95368 1.20610 0.00641 3.12933 -3.08746 0.03546 -1.10682 1.00810 3.05679 1.98870 -2.17956 -0.13087 2.40136 -1.79889 0.27122 -0.70291 1.38002 -2.83305 -1.05806 1.10729 3.11559 3.08935 -1.02847 0.97982 1.07174 -3.04609 -1.03779 2.11544 -0.96086 -0.03255 -3.10885 -2.08523 1.12165 -3.04491 0.05972 0.02980 3.13443 -2.24585 -0.12556 1.96229 0.92898 3.04927 -1.14606 -0.00099 -2.12648 2.10898 3.10578 0.98029 -1.06743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.003283 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.179676e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 10 3 5 7 10 4 9 18 6 19 20 8 21 22 8 11 23 24 25 26 27 28 29 12 13 30 31 32 33 34 14 35 36 15 37 16 17 38 39 40 41 42 43 1.2603 1.5724 1.5533 1.5606 1.5597 1.5539 1.5483 1.1097 1.524 1.11 1.111 1.516 1.1072 1.1107 1.3599 1.5196 1.1038 1.1055 1.1057 1.0995 1.1043 1.1062 1.1043 1.5308 1.5673 1.1112 1.1077 1.1034 1.1066 1.1016 1.5144 1.1056 1.1103 1.3638 1.1023 1.5201 1.5193 1.1083 1.104 1.1085 1.103 1.1087 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 7 2 2 2 4 4 9 3 3 3 6 6 19 2 2 2 8 8 21 4 4 8 2 2 2 23 23 24 5 5 6 3 3 3 27 27 28 1 1 2 6 6 6 13 13 30 10 10 10 32 32 33 11 11 11 14 14 35 13 13 15 14 14 16 15 15 15 38 38 39 15 15 15 41 41 42 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 5 7 10 7 10 10 4 9 18 9 18 18 6 19 20 19 20 20 8 21 22 21 22 22 8 11 11 23 24 25 24 25 25 6 26 26 27 28 29 28 29 29 2 12 12 13 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 15 37 37 16 17 17 38 39 40 39 40 40 41 42 43 42 43 43 109.8793 111.7219 110.0347 109.4475 110.0197 105.6578 109.6717 112.8513 108.1526 110.4233 108.3267 107.2644 113.252 109.2002 110.1365 109.6303 108.7746 105.5609 113.8889 108.5956 109.1855 108.8286 109.6982 106.3662 120.7424 117.0877 122.1167 110.22 112.2531 110.6766 107.7733 107.5079 108.2427 124.7122 116.2024 119.0774 111.2584 109.8082 112.2365 107.5306 108.4736 107.3454 121.8772 119.6582 118.4291 113.5457 110.1014 109.5371 107.9633 108.4875 106.9802 112.3382 110.0122 109.1686 107.2034 109.8019 108.222 111.7482 109.6596 107.4527 111.421 110.091 106.2448 128.6929 114.1635 117.0455 120.807 124.9208 114.2419 111.6604 111.7431 109.8143 108.3087 107.2987 107.8395 113.3922 110.1767 110.4437 108.4683 107.6301 106.4562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 10 10 10 3 3 3 7 7 7 10 10 10 3 3 3 5 5 5 10 10 10 3 3 5 5 7 7 2 2 2 9 9 9 18 18 18 2 2 2 4 4 4 18 18 18 3 3 19 19 20 20 2 2 21 21 22 22 4 4 11 11 4 4 4 8 8 8 1 1 1 2 2 2 6 6 6 30 30 30 31 31 31 11 11 35 35 36 36 13 13 37 37 14 14 14 17 17 17 14 14 14 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 4 9 18 4 9 18 4 9 18 8 21 22 8 21 22 8 21 22 23 24 25 23 24 25 23 24 25 1 12 1 12 1 12 6 19 20 6 19 20 6 19 20 27 28 29 27 28 29 27 28 29 8 11 8 11 8 11 6 26 6 26 6 26 5 26 5 26 13 30 31 13 30 31 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 15 37 15 37 15 37 16 17 16 17 38 39 40 38 39 40 41 42 43 41 42 59.9436 -63.6155 177.8887 -178.3777 58.0632 -60.4326 -61.3443 175.0966 56.6007 -40.4462 -161.8749 82.5401 -163.4734 75.0978 -40.4872 80.8507 -40.578 -156.163 -66.8814 53.2634 174.3239 55.0461 175.1909 -63.7485 173.4717 -66.3835 54.677 133.3955 -48.7792 12.1916 -169.9832 -105.8517 71.9735 -49.5348 -172.002 72.5148 75.4381 -47.029 -162.5122 -167.3715 70.1614 -45.3218 63.0011 -178.074 -58.76 -60.1413 58.7836 178.0976 -177.9862 -59.0613 60.2527 19.8315 -162.765 142.0593 -40.5372 -102.9754 74.4281 10.776 -168.1826 132.0753 -46.8833 -111.9299 69.1115 0.3611 179.292 -176.9094 2.0215 -63.3888 57.7904 175.1677 113.9763 -124.8444 -7.4671 137.553 -103.1086 15.5074 -40.3219 79.0165 -162.3675 -60.6337 63.4265 178.4956 176.9963 -58.9436 56.1256 61.3946 -174.5453 -59.4761 121.2115 -55.0384 -1.8539 -178.1038 -119.4651 64.285 -174.4521 3.4256 1.7062 179.5839 -128.6898 -7.2042 112.4173 53.2185 174.7042 -65.6743 -0.049 -121.8297 120.8432 177.952 56.1712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 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0.50879 0.23819 0.52351 0.25817 0.51715 0.27709 0.52170 0.26363 0.51387 0.27582 0.51500 0.25961 0.51039 0.24675 0.51907 0.25660 0.51490 0.24459 0.51380 0.27173 2.2028 -0.3789 -1.9201 2.9466 -102.9638 -105.4361 -103.0833 3.3282 -0.5748 -3.1746 0.8639 -1.6084 0.7444 3.3282 -0.5748 -3.1746 17.3766 -1.9406 18.1760 -2.4999 9.9965 8.7456 -2.0525 -6.8983 -4.5724 1.4052 -3410.8723 -1647.5314 -752.2799 9.6034 3.2719 45.2747 1.6339 0.7008 8.1398 -808.8157 -673.6338 -400.7768 -8.9435 0.7644 10.7217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.17059999999992 AuxInfo=1/0/N:16,17,9,12,7,13,14,11,8,5,4,15,3,10,6,2,1/E:(1,2)/CRV:7.3,9.3,12.3,14.3,15.3,17.1/rA:43O1CCCCC3CC3CC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s1s2;s6;s10;s11;s13;s14;s15;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.469287 0.000000 3.624911 1.572441 0.000000 3.760644 2.555815 1.553890 0.000000 2.796992 1.553261 2.558560 3.002910 0.000000 3.781036 2.944547 2.570370 1.523974 2.548641 0.000000 3.359458 1.560592 2.593152 3.953382 2.542082 4.430457 0.000000 3.360976 2.572547 2.878959 2.508122 1.515987 1.359914 3.900832 0.000000 4.959177 2.600177 1.548347 2.547762 3.101188 3.211198 3.085268 3.395494 0.000000 1.260341 1.559705 2.566258 3.024560 2.550302 3.478735 2.486361 3.273996 3.960154 0.000000 4.931227 4.453638 3.945074 2.596295 3.949697 1.519605 5.949903 2.521090 4.430473 4.806693 0.000000 2.416840 2.655052 3.060476 3.539922 3.970524 4.455688 3.187556 4.590546 4.508369 1.530787 5.663615 0.000000 5.021534 5.160123 4.700918 3.197295 4.899935 2.582378 6.717814 3.600799 5.522752 5.048986 1.567341 5.655379 0.000000 4.291017 5.127630 5.107814 3.805503 4.783286 3.079035 6.657721 3.653290 6.160039 4.675640 2.551263 5.381425 1.514405 0.000000 3.792001 5.143939 5.285696 4.160128 5.083584 3.809339 6.584845 4.289417 6.570949 4.295616 3.680651 4.762707 2.595279 1.363762 0.000000 3.748914 5.668614 6.179301 5.295094 5.490176 4.826868 6.953897 4.928187 7.507827 4.624279 4.862899 5.184448 3.964331 2.508805 1.520130 0.000000 4.036412 5.243642 5.161524 4.103533 5.613991 4.305960 6.600259 5.014797 6.556883 4.236489 4.338333 4.194252 3.181643 2.557367 1.519266 2.552541 0.000000 3.962068 2.188869 1.109660 2.174919 3.508323 3.495831 2.816685 3.925776 2.156049 2.751848 4.758115 2.649448 5.281969 5.685145 5.663607 6.570832 5.241703 0.000000 4.852519 3.515545 2.186559 1.109966 3.955529 2.165890 4.766822 3.332425 2.679275 4.066179 2.734138 4.361451 3.337215 4.309393 4.788961 6.078425 4.602152 2.569440 0.000000 3.410787 2.903790 2.199451 1.111016 3.546250 2.155627 4.313333 3.108724 3.494942 2.767121 2.965764 2.987969 2.998007 3.382124 3.426076 4.595844 3.102650 2.423845 1.768620 0.000000 2.403612 2.176086 3.492294 3.867514 1.107204 3.305814 2.890943 2.146522 4.169303 2.620641 4.573144 4.139578 5.340914 4.908724 5.058052 5.149608 5.720508 4.318494 4.895639 4.191259 0.000000 3.812809 2.186376 2.983519 3.664979 1.110719 3.212074 2.619347 2.160333 2.968954 3.474739 4.543037 4.802906 5.703006 5.728320 6.141615 6.556669 6.684713 3.944942 4.449015 4.399557 1.775570 0.000000 4.286385 2.201027 2.896448 4.313073 2.743643 4.673419 1.103788 4.069704 2.798257 3.464556 6.164095 4.219334 7.141423 7.224583 7.325935 7.761037 7.429816 3.264496 4.989551 4.900854 3.246308 2.359007 0.000000 3.845988 2.228028 2.820011 4.261083 3.522824 5.051031 1.105454 4.753470 3.362468 2.798568 6.545161 2.927783 7.190539 7.189467 6.993592 7.421474 6.769776 2.594506 4.957567 4.489524 3.902186 3.661633 1.784742 0.000000 3.195160 2.208330 3.553555 4.756283 2.822568 5.036245 1.105745 4.297213 4.125706 2.674949 6.534454 3.487302 7.233327 6.955004 6.781026 6.907117 6.899014 3.798624 5.671693 5.000933 2.736167 2.928983 1.781955 1.791645 0.000000 3.980493 3.557050 3.968140 3.507538 2.231419 2.124091 4.763527 1.099547 4.331715 4.158994 2.722063 5.547415 3.817122 3.731853 4.535561 5.008678 5.526357 5.024151 4.230778 4.052513 2.494449 2.641193 4.850485 5.699942 5.007082 0.000000 5.132773 2.890534 2.203774 2.809327 2.794060 2.914486 3.493932 2.882331 1.104263 4.338194 4.039200 5.174716 5.348035 5.989284 6.583827 7.478681 6.812167 3.090502 2.984731 3.875216 3.880917 2.449017 3.053999 4.047610 4.391080 3.636873 0.000000 5.786202 3.552134 2.186748 2.776901 4.099742 3.621275 4.081014 4.126911 1.106195 4.747621 4.573939 5.070688 5.607440 6.469644 6.935364 8.028752 6.790854 2.479104 2.447196 3.696436 5.185064 4.014699 3.817678 4.173553 5.155010 5.036271 1.782961 0.000000 5.334449 2.872021 2.216053 3.526060 3.504329 4.201008 2.751859 4.162682 1.104278 4.281168 5.491801 4.743689 6.576227 7.116745 7.433262 8.261116 7.376830 2.522390 3.718019 4.364535 4.466276 3.158539 2.213399 2.897685 3.795215 5.063247 1.792097 1.780859 0.000000 5.829455 4.998523 4.178119 2.856045 4.612499 2.169054 6.416816 3.267603 4.373643 5.526348 1.111249 6.250260 2.183058 3.488905 4.595606 5.879099 5.046045 4.924908 2.551355 3.381793 5.386374 5.041944 6.512465 6.934620 7.129704 3.523799 3.988572 4.264012 5.467303 0.000000 5.313796 4.973466 4.704192 3.525642 4.135099 2.159138 6.416842 2.619140 5.059889 5.377281 1.107654 6.417719 2.187342 2.795732 4.065022 5.019118 5.015071 5.623321 3.753726 3.940498 4.615710 4.624712 6.554621 7.144121 6.888991 2.349147 4.463553 5.308017 6.066576 1.783453 0.000000 3.242709 2.835298 3.140443 4.006448 4.324272 5.063151 2.857809 5.150914 4.368844 2.201063 6.365804 1.103380 6.514664 6.375692 5.835143 6.279489 5.229965 2.488803 4.712341 3.656579 4.581039 4.958749 3.835756 2.244210 3.247281 6.157464 5.173828 4.911581 4.366760 6.840022 7.140606 0.000000 3.035462 3.074451 2.945425 3.065368 4.345640 4.181436 3.884359 4.642787 4.424404 2.174239 5.213268 1.106605 5.057799 4.972695 4.388824 5.088609 3.588010 2.417168 3.711139 2.316900 4.692118 5.207903 4.802516 3.606038 4.382192 5.634106 5.139840 4.771336 4.839111 5.695160 6.092129 1.778843 0.000000 2.533170 3.553543 4.131616 4.468076 4.708648 5.246998 3.982589 5.318116 5.592765 2.159683 6.356548 1.101599 6.150595 5.647133 4.794168 4.954417 4.162093 3.744946 5.308506 3.771778 4.653323 5.597269 5.068047 3.725933 4.024452 6.176593 6.213142 6.168172 5.808225 7.034762 7.058683 1.804025 1.788988 0.000000 5.086071 5.116223 4.441709 2.911831 5.186000 2.865487 6.638049 4.069267 5.352840 4.919892 2.201136 5.236562 1.105636 2.176897 2.771181 4.278051 2.778696 4.812795 2.878042 2.495701 5.715434 6.016106 7.121416 6.946854 7.242340 4.529559 5.390695 5.304724 6.395364 2.504710 3.100293 6.052046 4.470904 5.750911 0.000000 6.089318 6.228270 5.703476 4.178645 5.876818 3.507084 7.781436 4.487871 6.389227 6.157610 2.175584 6.743874 1.110299 2.163649 3.296313 4.583693 3.909739 6.285206 4.131279 4.036621 6.312109 6.609827 8.150795 8.266266 8.306129 4.530565 6.140693 6.371108 7.470420 2.454074 2.482893 7.600335 6.102362 7.214752 1.772572 0.000000 4.578193 5.484534 5.652397 4.454354 4.836597 3.405621 6.970968 3.648696 6.585904 5.137226 2.817217 6.059583 2.207942 1.102262 2.107570 2.663474 3.527001 6.363934 5.015594 4.214419 4.822184 5.706018 7.465674 7.635265 7.164695 3.402149 6.248855 6.988823 7.515939 3.819979 2.613183 7.043839 5.799022 6.304498 3.123130 2.587880 0.000000 4.602930 6.621659 7.086365 6.179344 6.553429 5.828745 7.864792 6.014816 8.465339 5.458758 5.771784 5.798756 4.684672 3.293320 2.186965 1.108297 2.790892 7.371158 6.897701 5.373259 6.199527 7.631978 8.725440 8.246998 7.795971 6.108105 8.498236 8.936285 9.215599 6.732157 5.961958 6.896993 5.649653 5.413471 4.881538 5.173092 3.510118 0.000000 4.193687 6.030894 6.626295 5.731521 5.564825 4.979203 7.315308 4.901496 7.831840 5.166386 4.892196 5.958391 4.146077 2.635187 2.184693 1.103966 3.509512 7.164528 6.522994 5.202855 5.135455 6.557092 8.030233 7.915731 7.209921 4.737248 7.649210 8.401797 8.596823 5.951771 4.799599 7.027002 5.937077 5.797877 4.710840 4.638518 2.314918 1.793257 0.000000 2.893737 5.081471 5.803037 5.178822 5.015946 4.840780 6.220791 4.760698 7.186984 3.892512 5.209981 4.463423 4.540304 3.181454 2.163754 1.108464 2.857465 6.141701 6.086778 4.483897 4.555963 6.092266 7.092702 6.664463 6.064556 4.950209 7.224727 7.809381 7.824416 6.247198 5.419566 5.533325 4.569867 4.129744 4.767112 5.324739 3.358518 1.785390 1.788072 0.000000 4.528135 5.219216 4.806940 3.612255 5.676768 4.017873 6.610856 4.977694 6.101855 4.446509 3.942705 4.307551 2.788870 2.739912 2.203513 3.523360 1.103019 4.831816 3.876522 2.623895 5.989393 6.678861 7.357583 6.718391 7.077342 5.581698 6.407654 6.171296 6.980817 4.444863 4.784243 5.234366 3.482522 4.498726 2.052947 3.484763 3.829983 3.830024 4.369309 3.851900 0.000000 3.331526 4.697648 4.783096 4.027940 5.277104 4.431954 5.909392 4.980998 6.279078 3.487491 4.822623 3.255342 3.934711 3.279637 2.167829 2.788913 1.108740 4.738135 4.673064 2.976307 5.319123 6.361022 6.828196 5.991644 6.143613 5.612337 6.644055 6.608275 6.974457 5.559358 5.529262 4.304978 2.766791 3.091530 3.507487 4.806748 4.160811 3.074210 3.825844 2.646073 1.794652 0.000000 4.922637 6.304257 6.230641 5.176768 6.689595 5.381139 7.612182 6.087868 7.633416 5.202626 5.275819 5.010193 3.958014 3.277289 2.171006 2.831045 1.108455 6.234028 5.598064 4.155992 6.731154 7.770262 8.479465 7.727729 7.863103 6.536452 7.910610 7.824850 8.444365 5.941784 5.901248 6.031025 4.400882 4.801173 3.543736 4.477779 4.163842 2.618080 3.813290 3.269491 1.784917 1.776029 0.000000 0.6359234 0.3632359 0.2917142 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= 220 220 220 220 220 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 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= 11236 LenP2D= 36545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.39D-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= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -699.029666246018 -699.206993686548 -0.177327440530 -699.423147588744 -0.216153902197 -698.633180914153 0.789966674591 -699.421029733317 -0.787848819164 -699.513557299716 -0.092527566399 -699.513823394697 -0.000266094981 -699.513947649193 -0.000124254496 -699.513951066199 -0.000003417006 -699.513847485957 0.000103580242 -699.513848316437 -0.000000830481 -699.513848022146 0.000000294291 -699.513848551178 -0.000000529031 -699.513848570287 -0.000000019109 -699.513848571120 -0.000000000833 -699.513848571453 -0.000000000334 -699.513848571473 -0.000000000020 -699.513848571 17 6.967255778945e+02 -4.274308227911e+03 1.553846827767e+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= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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. 8.66639754e-01 -1.49053010e-01 -7.55440490e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 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 -0.032458693 0.015985386 0.026352090 0.003987751 -0.005853647 0.006714655 0.000611553 -0.015385399 -0.001202901 0.004262132 0.007480090 0.003498732 0.001279194 -0.007063906 -0.000718963 0.001156125 -0.006813496 -0.002508102 0.010907334 -0.002677866 -0.000199116 0.004399472 0.005845804 0.004081649 0.002927727 0.001075999 0.003281809 0.014900068 -0.007849770 -0.019271862 0.006868492 -0.006897189 0.001834973 -0.009336505 0.016768603 -0.000438989 -0.013763535 -0.003264746 0.004834081 -0.004360324 -0.002183718 0.003233596 0.000927831 0.001097453 -0.013887339 0.000807259 -0.006896183 0.005443087 -0.004423380 0.008822419 -0.003576955 0.001311590 0.007925710 -0.003957128 -0.000251644 -0.005243586 -0.005367120 -0.007607948 0.005657084 -0.004597718 -0.000597835 0.006344253 0.001647419 0.009655987 -0.002403033 0.001711793 0.002574385 -0.004434106 0.002637180 0.002151654 0.002482616 -0.005781550 -0.000378715 0.004460165 0.004209747 -0.004139700 -0.002442753 0.006488622 -0.001145131 -0.004050394 0.005625000 -0.001746558 -0.003405653 -0.005219275 0.007195459 0.001899325 0.000606115 0.000692923 -0.008075821 -0.005886239 -0.001110061 0.000412763 0.006026879 0.008269517 -0.001829983 -0.004420089 0.001650993 -0.004097803 -0.007967278 -0.004230899 0.004130253 -0.000204151 0.002038040 0.005550744 -0.006213583 -0.006076121 -0.007409709 -0.001492354 -0.000430727 -0.003570890 0.008238882 -0.006119150 0.005560350 -0.003210015 -0.000995804 -0.001738147 0.006247906 0.004858835 0.006316902 -0.000035445 0.001967486 -0.008006185 -0.002221737 0.007137764 0.006159420 -0.001530975 -0.003366842 0.007618645 -0.002805330 0.032458693 0.006961503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -699.528645962182 -699.528667211852 -0.000021249670 -699.529060825568 -0.000393613716 -699.529055773400 0.000005052168 -699.529062598966 -0.000006825565 -699.529062549285 0.000000049681 -699.529062656934 -0.000000107649 -699.529062668134 -0.000000011200 -699.529062668238 -0.000000000103 -699.529062668287 -0.000000000049 -699.529062668255 0.000000000032 -699.529062668 11 6.956873808338e+02 -4.235105046638e+03 1.534820318693e+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= 939524096 MDV= 632987064 LenX= 632987064 LenY= 632937339 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.752414 -9.985694 -9.919408 -9.908413 -9.899150 -9.893469 -9.892761 -9.892359 -9.891788 -9.888797 -9.887999 -9.886890 -9.881742 -9.880832 -9.879172 -9.875008 -9.868074 -0.947925 -0.769901 -0.729101 -0.709818 -0.683701 -0.676839 -0.662388 -0.626220 -0.609424 -0.608306 -0.583974 -0.556561 -0.530875 -0.516608 -0.476093 -0.449653 -0.431887 -0.422514 -0.415767 -0.404585 -0.401502 -0.395641 -0.380338 -0.376145 -0.372371 -0.369400 -0.358832 -0.357789 -0.346628 -0.344390 -0.343384 -0.336322 -0.325386 -0.323389 -0.318690 -0.315968 -0.311995 -0.305067 -0.301139 -0.295552 -0.290909 -0.289275 -0.269205 -0.262322 -0.256021 -0.194874 -0.191106 -0.184837 -0.061769 -0.001169 0.008997 0.054657 0.080825 0.089723 0.094261 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75241 -9.98569 -9.91941 -9.90841 -9.89915 -9.89347 -9.89276 -9.89236 -9.89179 -9.88880 -9.88800 -9.88689 -9.88174 -9.88083 -9.87917 -9.87501 -9.86807 -0.94792 -0.76990 -0.72910 -0.70982 -0.68370 -0.67684 -0.66239 -0.62622 -0.60942 -0.60831 -0.58397 -0.55656 -0.53087 -0.51661 -0.47609 -0.44965 -0.43189 -0.42251 -0.41577 -0.40459 -0.40150 -0.39564 -0.38034 -0.37615 -0.37237 -0.36940 -0.35883 -0.35779 -0.34663 -0.34439 -0.34338 -0.33632 -0.32539 -0.32339 -0.31869 -0.31597 -0.31200 -0.30507 -0.30114 -0.29555 -0.29091 -0.28928 -0.26921 -0.26232 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13254 0.85913 0.97604 0.86964 1.02075 1.18332 1.16237 0.29871 0.37766 0.32413 1.17439 0.81391 0.72222 0.54991 0.85174 0.84744 0.87033 -0.03542 -0.00414 -0.04924 1.17435 0.81407 0.71818 0.62608 0.85868 0.86542 0.87880 0.01603 0.05031 0.10335 1.17426 0.81405 0.71764 0.71079 0.87329 0.91007 0.89224 0.09901 0.20553 0.18512 1.17425 0.81415 0.72046 0.67844 0.89640 0.90002 0.88366 0.12277 0.14845 0.15517 1.17443 0.81403 0.75221 0.36739 0.84595 0.81178 0.90242 -0.00894 0.00879 -0.20822 1.17425 0.81423 0.72247 0.73324 0.86112 0.92020 0.92253 0.15585 0.23704 0.23978 1.17441 0.81406 0.74352 0.56839 0.84750 0.81609 0.93039 0.16209 0.24393 0.12558 1.17423 0.81428 0.72144 0.72003 0.89956 0.88533 0.92511 0.20142 0.18481 0.24610 1.17474 0.81372 0.79573 0.37499 0.74713 0.82059 0.84678 0.08686 0.10441 0.06238 1.17430 0.81416 0.72228 0.69826 0.85784 0.88413 0.91801 0.11523 0.17854 0.23880 1.17420 0.81425 0.72547 0.71906 0.92942 0.91949 0.88747 0.23310 0.22629 0.17533 1.17429 0.81420 0.72400 0.65422 0.87236 0.89031 0.89887 0.13909 0.13813 0.15760 1.17444 0.81408 0.74986 0.49375 0.79119 0.90078 0.89468 0.26003 0.02033 0.17296 1.17449 0.81411 0.75849 0.36409 0.76505 0.91135 0.86386 0.17657 -0.06289 -0.17064 1.17422 0.81431 0.72483 0.73122 0.92025 0.90514 0.89664 0.22148 0.21647 0.18967 1.17421 0.81427 0.72246 0.74106 0.91567 0.91976 0.88766 0.22457 0.24694 0.17112 0.51986 0.27282 0.51227 0.27991 0.51393 0.26265 0.50676 0.24972 0.51089 0.28364 0.51090 0.25839 0.51207 0.27941 0.50973 0.25705 0.51636 0.27649 0.51089 0.24217 0.51093 0.27678 0.51339 0.26683 0.51219 0.28826 0.51427 0.27298 0.50837 0.25379 0.50424 0.25296 0.50560 0.24252 0.51716 0.27843 0.51158 0.28372 0.51608 0.28333 0.50888 0.28950 0.51185 0.26689 0.50472 0.24570 0.51353 0.27101 0.50870 0.26166 0.50781 0.27059 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 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 -0.204283 0.258869 -0.105269 -0.582011 -0.493777 0.540160 -0.780706 -0.425948 -0.772311 0.172687 -0.601553 -0.804070 -0.463066 -0.272102 0.405523 -0.794250 -0.817734 0.207324 0.207817 0.223424 0.243525 0.205470 0.230718 0.208514 0.233216 0.207145 0.246940 0.212291 0.219780 0.199551 0.212752 0.237837 0.242796 0.251882 0.204411 0.204698 0.200596 0.201616 0.221262 0.249579 0.215461 0.229631 0.221602 0.00000 8.07383140e-01 -2.62533363e-01 -8.11121758e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0522 -0.6673 -2.0617 2.9845 -103.6926 -106.9627 -103.4100 2.5805 -0.6910 -4.2542 0.9958 -2.2743 1.2785 2.5805 -0.6910 -4.2542 21.1755 -9.3332 19.8089 -6.7283 8.3764 8.4965 -2.9540 -7.4180 -7.4803 1.1004 -3498.1368 -1716.7412 -785.1385 12.6739 -14.3332 48.9928 -8.2331 -23.1747 5.0706 -831.1445 -688.1048 -414.8126 -12.0881 -9.0135 14.3176 0 -699.5290627 5.358E-9 9.211E-6 0.7403508,-1.6908802,0.9505294,1.9185314,-0.5137605,-3.1628762 C01 [X(C16H26O1)] 0.8073831 -0.2625334 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-0.000003066 -0.000004831 -0.000005550 -0.000003139 -0.000002505 0.000004001 0.000002362 -0.000005464 -0.000005970 0.000005557 -0.000002576 0.000000661 -0.000001404 0.000005027 -0.000007996 -0.000001227 -0.000008700 -0.000014711 -0.000001167 0.000000526 -0.000003802 0.000005382 -0.000004216 -0.000005585 -0.000001720 0.000003664 -0.000000660 -0.000005570 0.000017423 -0.000000761 0.000002377 0.000006655 -0.000003482 -0.000001197 0.000005944 0.000003931 0.000002207 0.000007190 -0.000000466 -0.000000989 -0.000001560 -0.000001902 -0.000003781 0.000001739 -0.000004242 -0.000004386 0.000004805 -0.000006750 0.000001871 0.000005929 208.17059999999992 AuxInfo=1/0/N:16,17,9,12,7,13,14,11,8,5,4,15,3,10,6,2,1/E:(1,2)/CRV:7.3,9.3,12.3,14.3,15.3,17.1/rA:43O1CCCCC3CC3CC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s1s2;s6;s10;s11;s13;s14;s15;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000093686 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,9,12,7,13,14,11,8,5,4,15,3,10,6,2,1/E:(1,2)/CRV:7.3,9.3,12.3,14.3,15.3,17.1/rA:43O1CCCCC3CC3CC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s1s2;s6;s10;s11;s13;s14;s15;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24489.inp" -scrdir="/scratch/" chk=000093686-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 000093686 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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| 0.000123 0.000031 0.065741 0.026328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.233345e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1305.0683031489 222 512 222 65 65 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 0 208.17059999999992 AuxInfo=1/0/N:16,17,9,12,7,13,14,11,8,5,4,15,3,10,6,2,1/E:(1,2)/CRV:7.3,9.3,12.3,14.3,15.3,17.1/rA:43O1CCCCC3CC3CC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s1s2;s6;s10;s11;s13;s14;s15;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.469287 0.000000 3.624912 1.572442 0.000000 3.760644 2.555816 1.553891 0.000000 2.796992 1.553261 2.558560 3.002909 0.000000 3.781037 2.944547 2.570370 1.523974 2.548640 0.000000 3.359458 1.560592 2.593152 3.953382 2.542082 4.430457 0.000000 3.360976 2.572547 2.878960 2.508122 1.515987 1.359913 3.900832 0.000000 4.959177 2.600177 1.548346 2.547762 3.101187 3.211198 3.085268 3.395493 0.000000 1.260342 1.559705 2.566258 3.024559 2.550302 3.478735 2.486361 3.273996 3.960153 0.000000 4.931228 4.453639 3.945075 2.596295 3.949697 1.519606 5.949904 2.521090 4.430473 4.806693 0.000000 2.416840 2.655051 3.060476 3.539922 3.970524 4.455687 3.187556 4.590545 4.508368 1.530787 5.663615 0.000000 5.021534 5.160123 4.700918 3.197294 4.899934 2.582378 6.717813 3.600798 5.522752 5.048985 1.567340 5.655378 0.000000 4.291017 5.127630 5.107814 3.805503 4.783286 3.079036 6.657721 3.653289 6.160039 4.675640 2.551262 5.381424 1.514404 0.000000 3.792001 5.143939 5.285696 4.160127 5.083583 3.809339 6.584845 4.289416 6.570948 4.295615 3.680651 4.762706 2.595279 1.363762 0.000000 3.748915 5.668615 6.179302 5.295094 5.490176 4.826869 6.953897 4.928187 7.507827 4.624279 4.862900 5.184448 3.964331 2.508806 1.520131 0.000000 4.036412 5.243642 5.161524 4.103532 5.613991 4.305961 6.600259 5.014796 6.556882 4.236488 4.338333 4.194252 3.181644 2.557367 1.519266 2.552541 0.000000 3.962068 2.188869 1.109660 2.174920 3.508323 3.495831 2.816684 3.925776 2.156048 2.751848 4.758116 2.649447 5.281969 5.685145 5.663607 6.570833 5.241703 0.000000 4.852518 3.515545 2.186559 1.109965 3.955528 2.165889 4.766822 3.332424 2.679275 4.066178 2.734138 4.361450 3.337215 4.309392 4.788960 6.078425 4.602152 2.569440 0.000000 3.410787 2.903790 2.199451 1.111015 3.546249 2.155627 4.313333 3.108723 3.494942 2.767121 2.965764 2.987968 2.998007 3.382124 3.426075 4.595844 3.102650 2.423846 1.768620 0.000000 2.403612 2.176086 3.492294 3.867514 1.107205 3.305814 2.890943 2.146522 4.169302 2.620640 4.573145 4.139578 5.340914 4.908725 5.058051 5.149608 5.720508 4.318494 4.895639 4.191258 0.000000 3.812809 2.186376 2.983519 3.664979 1.110718 3.212074 2.619347 2.160333 2.968954 3.474738 4.543037 4.802905 5.703006 5.728320 6.141615 6.556669 6.684713 3.944941 4.449015 4.399557 1.775570 0.000000 4.286384 2.201026 2.896447 4.313073 2.743643 4.673419 1.103788 4.069704 2.798257 3.464555 6.164095 4.219333 7.141422 7.224583 7.325934 7.761037 7.429815 3.264495 4.989551 4.900854 3.246307 2.359007 0.000000 3.845989 2.228028 2.820011 4.261084 3.522825 5.051032 1.105454 4.753471 3.362468 2.798568 6.545161 2.927783 7.190539 7.189468 6.993592 7.421475 6.769776 2.594505 4.957566 4.489524 3.902186 3.661634 1.784742 0.000000 3.195160 2.208330 3.553555 4.756283 2.822569 5.036245 1.105744 4.297214 4.125705 2.674949 6.534454 3.487302 7.233327 6.955004 6.781025 6.907118 6.899014 3.798624 5.671692 5.000933 2.736167 2.928983 1.781955 1.791645 0.000000 3.980493 3.557050 3.968141 3.507539 2.231419 2.124091 4.763527 1.099547 4.331715 4.158994 2.722064 5.547415 3.817122 3.731853 4.535561 5.008678 5.526357 5.024151 4.230778 4.052513 2.494449 2.641193 4.850484 5.699943 5.007082 0.000000 5.132773 2.890534 2.203774 2.809327 2.794060 2.914485 3.493932 2.882331 1.104262 4.338194 4.039200 5.174715 5.348035 5.989284 6.583826 7.478681 6.812167 3.090502 2.984730 3.875216 3.880918 2.449017 3.053999 4.047610 4.391080 3.636873 0.000000 5.786202 3.552134 2.186748 2.776901 4.099742 3.621274 4.081013 4.126911 1.106195 4.747621 4.573939 5.070688 5.607440 6.469643 6.935364 8.028752 6.790854 2.479104 2.447196 3.696436 5.185064 4.014699 3.817677 4.173552 5.155009 5.036271 1.782960 0.000000 5.334450 2.872021 2.216053 3.526061 3.504329 4.201008 2.751860 4.162683 1.104278 4.281168 5.491802 4.743689 6.576227 7.116745 7.433262 8.261116 7.376831 2.522390 3.718019 4.364535 4.466277 3.158540 2.213400 2.897686 3.795215 5.063248 1.792098 1.780859 0.000000 5.829455 4.998523 4.178119 2.856045 4.612498 2.169054 6.416816 3.267602 4.373643 5.526348 1.111248 6.250259 2.183058 3.488905 4.595605 5.879099 5.046045 4.924908 2.551355 3.381793 5.386374 5.041944 6.512464 6.934620 7.129704 3.523799 3.988572 4.264012 5.467304 0.000000 5.313796 4.973467 4.704192 3.525643 4.135099 2.159138 6.416843 2.619140 5.059889 5.377281 1.107654 6.417719 2.187342 2.795732 4.065022 5.019118 5.015072 5.623321 3.753727 3.940499 4.615711 4.624713 6.554621 7.144122 6.888992 2.349148 4.463553 5.308017 6.066577 1.783453 0.000000 3.242708 2.835297 3.140443 4.006447 4.324272 5.063151 2.857809 5.150914 4.368843 2.201063 6.365804 1.103380 6.514663 6.375692 5.835142 6.279489 5.229965 2.488803 4.712340 3.656579 4.581038 4.958749 3.835755 2.244210 3.247281 6.157464 5.173827 4.911581 4.366760 6.840022 7.140606 0.000000 3.035463 3.074451 2.945426 3.065368 4.345640 4.181436 3.884359 4.642787 4.424404 2.174239 5.213269 1.106605 5.057799 4.972695 4.388824 5.088609 3.588010 2.417169 3.711139 2.316901 4.692118 5.207903 4.802516 3.606038 4.382192 5.634107 5.139840 4.771335 4.839112 5.695160 6.092129 1.778843 0.000000 2.533170 3.553543 4.131616 4.468076 4.708648 5.246998 3.982589 5.318115 5.592764 2.159683 6.356548 1.101599 6.150595 5.647133 4.794167 4.954417 4.162092 3.744946 5.308505 3.771778 4.653322 5.597269 5.068047 3.725933 4.024452 6.176594 6.213141 6.168172 5.808226 7.034762 7.058683 1.804025 1.788988 0.000000 5.086071 5.116223 4.441710 2.911831 5.186000 2.865488 6.638049 4.069267 5.352840 4.919892 2.201137 5.236562 1.105637 2.176897 2.771181 4.278052 2.778697 4.812796 2.878042 2.495702 5.715435 6.016106 7.121416 6.946854 7.242341 4.529560 5.390695 5.304724 6.395365 2.504710 3.100294 6.052046 4.470904 5.750911 0.000000 6.089319 6.228271 5.703477 4.178645 5.876818 3.507085 7.781436 4.487871 6.389227 6.157610 2.175584 6.743874 1.110300 2.163649 3.296313 4.583693 3.909740 6.285206 4.131279 4.036621 6.312110 6.609828 8.150795 8.266267 8.306130 4.530566 6.140693 6.371108 7.470421 2.454074 2.482893 7.600335 6.102363 7.214752 1.772572 0.000000 4.578192 5.484534 5.652397 4.454353 4.836596 3.405621 6.970967 3.648696 6.585903 5.137225 2.817217 6.059582 2.207942 1.102262 2.107569 2.663473 3.527001 6.363934 5.015594 4.214419 4.822184 5.706018 7.465673 7.635264 7.164695 3.402149 6.248854 6.988822 7.515940 3.819979 2.613183 7.043838 5.799021 6.304497 3.123130 2.587881 0.000000 4.602930 6.621659 7.086364 6.179343 6.553428 5.828745 7.864791 6.014816 8.465338 5.458757 5.771783 5.798755 4.684671 3.293320 2.186965 1.108296 2.790891 7.371158 6.897700 5.373259 6.199527 7.631977 8.725439 8.246997 7.795972 6.108105 8.498236 8.936284 9.215599 6.732157 5.961958 6.896992 5.649653 5.413471 4.881537 5.173092 3.510117 0.000000 4.193687 6.030894 6.626295 5.731521 5.564825 4.979204 7.315308 4.901495 7.831840 5.166386 4.892196 5.958390 4.146077 2.635187 2.184693 1.103966 3.509512 7.164529 6.522994 5.202855 5.135455 6.557091 8.030232 7.915731 7.209921 4.737248 7.649210 8.401796 8.596824 5.951771 4.799599 7.027001 5.937077 5.797877 4.710841 4.638519 2.314917 1.793258 0.000000 2.893737 5.081470 5.803037 5.178821 5.015946 4.840780 6.220791 4.760698 7.186983 3.892511 5.209981 4.463422 4.540304 3.181455 2.163754 1.108464 2.857464 6.141701 6.086778 4.483896 4.555963 6.092266 7.092701 6.664462 6.064556 4.950210 7.224726 7.809381 7.824416 6.247198 5.419566 5.533324 4.569867 4.129743 4.767113 5.324740 3.358517 1.785390 1.788072 0.000000 4.528136 5.219216 4.806940 3.612255 5.676768 4.017874 6.610856 4.977694 6.101855 4.446509 3.942705 4.307551 2.788870 2.739912 2.203513 3.523361 1.103020 4.831817 3.876522 2.623895 5.989393 6.678861 7.357583 6.718391 7.077342 5.581699 6.407654 6.171295 6.980817 4.444863 4.784243 5.234365 3.482522 4.498726 2.052947 3.484764 3.829982 3.830024 4.369310 3.851900 0.000000 3.331526 4.697648 4.783097 4.027940 5.277104 4.431955 5.909392 4.980998 6.279078 3.487491 4.822624 3.255342 3.934712 3.279637 2.167829 2.788913 1.108740 4.738136 4.673064 2.976308 5.319123 6.361022 6.828196 5.991644 6.143614 5.612338 6.644055 6.608275 6.974458 5.559358 5.529263 4.304978 2.766791 3.091530 3.507488 4.806749 4.160810 3.074209 3.825844 2.646072 1.794653 0.000000 4.922637 6.304256 6.230641 5.176768 6.689595 5.381140 7.612181 6.087867 7.633416 5.202626 5.275819 5.010193 3.958014 3.277289 2.171006 2.831044 1.108454 6.234029 5.598063 4.155992 6.731154 7.770261 8.479464 7.727729 7.863103 6.536452 7.910610 7.824850 8.444365 5.941784 5.901248 6.031024 4.400882 4.801173 3.543737 4.477779 4.163841 2.618079 3.813290 3.269490 1.784918 1.776029 0.000000 C16H26O 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 0 208.17059999999992 AuxInfo=1/0/N:16,17,9,12,7,13,14,11,8,5,4,15,3,10,6,2,1/E:(1,2)/CRV:7.3,9.3,12.3,14.3,15.3,17.1/rA:43O1CCCCC3CC3CC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s2;s5s6;s3;s1s2;s6;s10;s11;s13;s14;s15;s15;s3;s4;s4;s5;s5;s7;s7;s7;s8;s9;s9;s9;s11;s11;s12;s12;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6359234 0.3632359 0.2917142 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= 11236 LenP2D= 36545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.39D-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= 220 220 220 220 220 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -699.070834325404 -699.236390934549 -0.165556609145 -699.409995097727 -0.173604163178 -698.312482138716 1.097512959011 -699.394338565755 -1.081856427040 -699.528530087235 -0.134191521480 -699.528613841942 -0.000083754706 -699.528748656737 -0.000134814795 -699.528757239840 -0.000008583103 -699.529058811139 -0.000301571299 -699.529059578973 -0.000000767834 -699.529059421940 0.000000157033 -699.529060013160 -0.000000591220 -699.529060039945 -0.000000026786 -699.529060041511 -0.000000001565 -699.529060042082 -0.000000000572 -699.529060042087 -0.000000000005 -699.529060042091 -0.000000000004 -699.529060042 18 6.956874401738e+02 -4.235105165804e+03 1.534820362439e+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=311924938. 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= 1.02D-14 1.00D-09 XBig12= 2.15D+02 8.33D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 6.20D+01 3.09D+00. 129 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 9.79D-02 3.11D-02. 129 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 2.01D-05 3.41D-04. 54 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.17D-09 2.25D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 5.06D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 573 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.906 -2.272 175.549 -1.669 1.065 155.499 258.910 -5.399 302.306 -3.076 -4.252 301.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3990.800S 2017-06-30T03:12:05.000+02:00 -18.75242 -9.98569 -9.91941 -9.90841 -9.89915 -9.89347 -9.89276 -9.89236 -9.89179 -9.88880 -9.88800 -9.88689 -9.88174 -9.88084 -9.87917 -9.87500 -9.86808 -0.94793 -0.76990 -0.72910 -0.70982 -0.68370 -0.67684 -0.66239 -0.62622 -0.60942 -0.60831 -0.58397 -0.55656 -0.53087 -0.51661 -0.47609 -0.44965 -0.43189 -0.42251 -0.41577 -0.40459 -0.40150 -0.39564 -0.38034 -0.37615 -0.37237 -0.36940 -0.35883 -0.35779 -0.34663 -0.34439 -0.34338 -0.33632 -0.32539 -0.32339 -0.31869 -0.31597 -0.31199 -0.30507 -0.30114 -0.29555 -0.29091 -0.28927 -0.26920 -0.26232 -0.25602 -0.19488 -0.19111 -0.18483 -0.06177 -0.00117 0.00899 0.05466 0.08082 0.08972 0.09426 0.10503 0.10892 0.11254 0.11773 0.11969 0.12596 0.12923 0.13215 0.13688 0.13829 0.14598 0.14902 0.15446 0.15675 0.15783 0.16495 0.16913 0.17207 0.17772 0.18124 0.18464 0.18977 0.19151 0.19505 0.19928 0.20479 0.20987 0.22109 0.22301 0.22928 0.23386 0.24161 0.24553 0.24888 0.25330 0.26178 0.26880 0.27381 0.27824 0.29774 0.29942 0.30384 0.31403 0.32351 0.32877 0.33441 0.33933 0.34543 0.35358 0.35927 0.36958 0.37216 0.38277 0.38336 0.38855 0.39367 0.40718 0.41466 0.42294 0.42497 0.43348 0.44650 0.45548 0.46355 0.47611 0.48732 0.50267 0.50505 0.51065 0.51769 0.52031 0.53883 0.54750 0.56006 0.57354 0.58988 0.59176 0.60265 0.61377 0.62754 0.64608 0.64998 0.68880 0.69634 0.71787 0.73269 0.76311 0.79817 0.82614 0.85363 0.87579 0.89119 0.89976 0.91536 0.92604 0.92868 0.93948 0.97407 0.98354 1.00151 1.01515 1.02752 1.03671 1.06487 1.06929 1.07315 1.08040 1.08375 1.09375 1.10704 1.11107 1.12243 1.14135 1.14960 1.15386 1.17282 1.18267 1.19859 1.20218 1.22374 1.24742 1.27230 1.28607 1.30225 1.31225 1.33277 1.34084 1.37419 1.38141 1.41609 1.46055 1.50247 1.74760 22.39441 22.42501 22.48391 22.59334 22.60779 22.61509 22.63107 22.63649 22.65585 22.67141 22.67371 22.68843 22.69616 22.71414 22.75642 22.77840 41.56262 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 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 -0.204298 0.258746 -0.104982 -0.582077 -0.493698 0.540099 -0.780765 -0.425923 -0.772396 0.172728 -0.601511 -0.804103 -0.463039 -0.272124 0.405591 -0.794320 -0.817774 0.207276 0.207820 0.223433 0.243502 0.205468 0.230739 0.208523 0.233229 0.207131 0.246937 0.212292 0.219783 0.199537 0.212744 0.237837 0.242805 0.251888 0.204407 0.204682 0.200604 0.201628 0.221269 0.249586 0.215473 0.229642 0.221613 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 C C C C C C C C C C C C C C C C -0.204298 0.258746 0.102293 -0.150824 -0.044728 0.540099 -0.108273 -0.218792 -0.093385 0.172728 -0.189230 -0.071573 -0.053950 -0.071520 0.405591 -0.121837 -0.151047 0.00000 -8.04580451e-01 2.39234483e-01 -8.20928019e-01 1.72906150e+02 -2.27245531e+00 1.75548651e+02 -1.66885233e+00 1.06534242e+00 1.55499142e+02 -19.0148 -7.5975 -0.0010 -0.0010 -0.0006 10.1989 23.9381 37.8218 62.8003 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 22.3964 37.6188 62.6927 65.8192 74.9445 117.6368 131.5378 146.5495 150.2388 165.3238 173.2210 199.4081 202.1316 223.8004 232.0096 284.4557 290.4870 308.1445 321.7973 337.8284 353.7458 359.6454 384.7230 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