Gaussian 09 GINC-KIMIK2080 CBGUSER 000019793 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1925999999999 0 1 AuxInfo=1/0/N:8,9,7,18,16,17,15,14,12,13,11,10,3,6,5,4,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:38CCCC3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s1;s2;s2;s4;s5;s6;s6;s10;s11s14;s12;s13;s16s17;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31352.inp" -scrdir="/scratch/" chk=000019793.chk nprocshared=4 mem=3GB #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 000019793 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 4 6 7 3 5 8 9 19 20 5 10 11 12 13 21 22 23 24 25 26 27 28 29 14 30 15 31 16 32 17 33 15 34 35 18 36 18 37 38 1.566 1.5221 1.5353 1.5419 1.5539 1.5082 1.5343 1.5334 1.1009 1.0965 1.4049 1.3919 1.3897 1.3924 1.3923 1.0972 1.0968 1.0953 1.0964 1.0958 1.096 1.0915 1.0967 1.0958 1.3959 1.0852 1.3955 1.0851 1.3949 1.084 1.3949 1.0859 1.4003 1.0866 1.0865 1.3948 1.0861 1.3951 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 3 3 3 5 5 8 1 1 1 2 2 19 1 1 5 2 2 4 1 1 12 1 1 1 21 21 22 2 2 2 24 24 25 2 2 2 27 27 28 4 4 14 5 5 15 6 6 16 6 6 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 4 6 7 6 7 7 5 8 9 8 9 9 2 19 20 19 20 20 5 10 10 4 11 11 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 16 32 32 17 33 33 15 34 34 14 35 35 18 36 36 18 37 37 17 38 38 98.8504 111.8798 109.9378 115.6686 110.7241 109.3634 100.173 110.2123 112.4952 113.0312 111.1867 109.5197 108.1273 108.7465 113.2844 108.8403 111.7765 105.9443 111.9034 127.7622 120.3343 111.5123 127.7438 120.7432 119.8275 119.8223 120.3502 111.3969 111.4874 112.2597 107.1422 106.7601 107.5073 111.6151 110.8462 111.5532 107.8054 107.1791 107.6414 113.1802 110.8541 110.8185 106.5254 107.6274 107.5682 118.9848 121.137 119.8729 118.8624 121.1876 119.9496 119.8307 123.2413 116.926 119.8287 121.5907 118.574 120.5244 119.7854 119.6895 120.5383 119.7879 119.6735 119.9966 120.0427 119.9606 119.9943 120.0274 119.9779 119.9996 120.003 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 3 3 4 4 7 7 3 3 3 4 4 4 6 6 6 5 5 5 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 1 1 10 10 1 1 5 5 2 2 4 4 1 1 13 13 1 1 12 12 4 4 30 30 5 5 31 31 6 6 32 32 6 6 33 33 10 10 34 34 12 12 36 36 13 13 37 37 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 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 2 19 20 2 19 20 2 19 20 5 10 5 10 5 10 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 1 19 20 1 19 20 1 19 20 4 11 4 11 4 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 11 2 11 14 30 14 30 15 31 15 31 16 32 16 32 17 33 17 33 15 34 15 34 14 35 14 35 18 36 18 36 18 37 18 37 11 35 11 35 17 38 17 38 16 38 16 38 -29.7758 88.2546 -154.2377 92.5644 -149.4052 -31.8976 -145.7169 -27.6866 89.8211 19.3052 -160.7731 -100.2511 79.6706 134.6393 -45.439 -112.1395 67.8736 0.0055 -179.9814 125.8121 -54.1747 62.5223 -177.8439 -57.1496 -45.6714 73.9625 -165.3433 -174.2704 -54.6366 66.0577 29.1901 -88.7803 154.5484 148.5064 30.536 -86.1353 -88.9565 153.0731 36.4018 -16.9228 162.7793 -134.1619 45.5402 102.1846 -78.1133 -59.0514 61.1363 -178.9252 52.112 172.2997 -67.7618 176.6786 -63.1337 56.8048 59.5702 179.189 -61.4434 -51.8705 67.7483 -172.8841 -177.5033 -57.8845 61.483 -1.7377 178.5364 178.334 -1.3919 -178.9636 0.1946 0.9522 -179.8896 -178.767 1.0071 0.9105 -179.3154 -179.9827 0.5467 0.004 -179.4665 179.9865 -0.9564 -0.0003 179.0568 -0.0718 179.6177 -179.2409 0.4486 -0.0249 179.8209 -179.8018 0.044 -0.0034 -179.861 179.4999 -0.3577 -0.004 179.7733 -179.0895 0.6878 -0.3962 179.7579 179.9141 0.0681 -0.0009 -179.907 179.8568 -0.0493 0.0046 179.9107 -179.7728 0.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10351 LenP2D= 34477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.10D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00300 0.00308 0.00407 0.00573 0.01039 0.01288 0.01581 0.01741 0.02033 0.02111 0.02126 0.02130 0.02155 0.02156 0.02158 0.02160 0.02164 0.02174 0.02176 0.02184 0.02188 0.02328 0.03381 0.04087 0.04291 0.04880 0.05028 0.05360 0.05439 0.05456 0.05480 0.05538 0.05572 0.05737 0.07402 0.07562 0.07823 0.08238 0.11843 0.12962 0.14733 0.15640 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16028 0.16058 0.16224 0.17470 0.19595 0.21984 0.22001 0.22006 0.22667 0.23179 0.24539 0.25538 0.26116 0.26526 0.28161 0.28538 0.28855 0.29013 0.30467 0.30816 0.33678 0.34010 0.34016 0.34038 0.34064 0.34113 0.34130 0.34154 0.34233 0.34373 0.34875 0.35216 0.35231 0.35240 0.35271 0.35283 0.35339 0.35382 0.35454 0.35829 0.39808 0.42123 0.42511 0.42555 0.44649 0.45586 0.46037 0.46197 0.46721 0.46738 0.46922 0.50479 RFO step: Lambda=-2.30630260D-07. 1 2 3 0.00197208 0.00000151 0.00000000 0.00000079 0.00000029 0.00000029 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 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 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 2.98275 2.90138 2.93252 2.94061 2.96414 2.89949 2.92623 2.94262 2.09346 2.08617 2.67785 2.66609 2.66527 2.67902 2.68740 2.08823 2.08847 2.08774 2.08889 2.09073 2.09061 2.08523 2.09014 2.09109 2.67591 2.07222 2.67602 2.07238 2.67365 2.06870 2.66607 2.07300 2.67608 2.07108 2.07139 2.66826 2.07160 2.67378 2.07155 2.07073 1.76288 1.94765 1.93765 1.97142 1.94448 1.89786 1.76809 1.94509 1.94689 1.96750 1.92477 1.90876 1.87945 1.88842 1.96341 1.89646 1.95277 1.88149 1.94619 2.23677 2.10023 1.94502 2.23674 2.10137 2.14598 2.08048 2.05661 1.92567 1.94037 1.93968 1.89135 1.88904 1.87585 1.94139 1.92789 1.94224 1.88881 1.88512 1.87610 1.94419 1.93199 1.92564 1.88671 1.88794 1.88560 2.08371 2.10545 2.09400 2.08312 2.10629 2.09371 2.11277 2.08757 2.08283 2.11761 2.08960 2.07597 2.09869 2.09338 2.09111 2.09919 2.09374 2.09024 2.10233 2.08636 2.09449 2.09771 2.09030 2.09518 2.07934 2.10255 2.10129 -0.44496 1.60193 -2.60472 1.65435 -2.58194 -0.50540 -2.50859 -0.46170 1.61484 0.27452 -2.86549 -1.80779 1.33538 2.33319 -0.80683 -2.09867 1.05938 -0.12660 3.03144 2.04137 -1.08377 1.03483 3.13375 -1.06072 -0.91533 1.18358 -3.01089 -3.09919 -1.00028 1.08844 0.44664 -1.59502 2.61284 2.54318 0.50152 -1.57380 -1.60101 2.64052 0.56519 -0.27929 2.87395 -2.35986 0.79337 1.78440 -1.34555 -1.03226 1.06560 -3.13513 0.94230 3.04016 -1.16057 3.09017 -1.09515 0.98730 0.94195 3.04176 -1.15516 -1.00850 1.09131 -3.10561 3.10164 -1.08173 1.00454 0.00177 3.13275 -3.14125 -0.01028 -3.14065 0.00861 0.00264 -3.13128 3.13861 -0.01454 0.00958 3.13962 -3.12594 0.02197 -0.00059 -3.13586 3.12727 -0.01649 0.00129 3.14071 0.00553 -3.13417 3.13950 -0.00019 -0.00140 3.13340 -3.13152 0.00328 -0.00003 -3.13862 3.13525 -0.00334 -0.00137 3.14050 -3.14080 0.00106 -0.00618 -3.14099 3.13352 -0.00129 -0.00001 -3.14041 3.13856 -0.00183 0.00070 3.14110 -3.14117 -0.00077 -0.00008 -0.00001 0.00011 0.00003 -0.00002 -0.00003 -0.00001 0.00004 0.00006 0.00002 0.00000 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00000 0.00003 0.00001 0.00002 0.00005 0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 0.00008 -0.00002 0.00002 0.00001 0.00004 0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00011 -0.00008 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00003 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-0.00090 -0.00066 -0.00116 -0.00092 -0.00082 -0.00087 -0.00085 -0.00085 -0.00090 -0.00088 -0.00079 -0.00084 -0.00082 0.00022 0.00006 0.00009 0.00063 0.00046 0.00050 0.00030 0.00014 0.00017 0.00043 0.00021 0.00032 0.00011 -0.00029 0.00002 -0.00017 0.00014 -0.00026 -0.00026 0.00000 0.00000 0.00026 0.00019 0.00070 0.00063 -0.00028 -0.00036 -0.00071 -0.00079 0.00013 0.00019 -0.00018 -0.00012 -0.00004 0.00006 -0.00004 0.00005 -0.00021 -0.00033 -0.00013 -0.00025 0.00021 0.00015 0.00029 0.00024 -0.00002 -0.00012 -0.00009 -0.00018 -0.00031 -0.00020 -0.00019 -0.00008 0.00031 0.00020 0.00036 0.00025 -0.00041 -0.00002 0.00019 0.00013 -0.00002 -0.00014 -0.00014 0.00021 0.00011 0.00007 0.00003 0.00004 0.00003 -0.00004 0.00002 0.00004 0.00005 -0.00001 0.00006 0.00000 0.00004 0.00006 0.00004 -0.00002 0.00004 0.00003 0.00003 0.00003 0.00017 -0.00003 0.00001 0.00001 0.00008 0.00002 0.00002 -0.00002 0.00003 0.00009 0.00004 0.00003 -0.00014 -0.00010 0.00005 0.00047 -0.00003 -0.00024 -0.00019 0.00009 -0.00019 0.00028 -0.00023 0.00021 -0.00027 0.00023 0.00000 0.00023 -0.00010 -0.00007 -0.00015 0.00018 -0.00003 -0.00014 0.00007 0.00007 0.00022 -0.00027 0.00006 0.00006 -0.00017 -0.00006 0.00005 0.00007 0.00005 0.00006 -0.00001 0.00009 -0.00005 -0.00006 -0.00003 -0.00022 -0.00004 -0.00002 0.00002 0.00018 0.00010 -0.00002 0.00007 -0.00004 -0.00004 0.00000 0.00004 -0.00003 0.00015 -0.00012 -0.00003 -0.00005 0.00008 0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00007 -0.00008 0.00000 0.00005 -0.00005 -0.00157 -0.00132 -0.00125 -0.00115 -0.00089 -0.00083 -0.00149 -0.00123 -0.00117 0.00096 0.00100 0.00095 0.00098 0.00093 0.00097 -0.00125 -0.00210 -0.00120 -0.00205 -0.00109 -0.00193 -0.00036 -0.00036 -0.00045 -0.00021 -0.00021 -0.00030 -0.00061 -0.00062 -0.00071 0.00160 0.00135 0.00135 0.00185 0.00160 0.00160 0.00205 0.00180 0.00180 -0.00099 -0.00072 -0.00112 -0.00084 -0.00142 -0.00114 -0.00060 -0.00063 -0.00062 -0.00062 -0.00065 -0.00063 -0.00057 -0.00060 -0.00058 -0.00045 -0.00060 -0.00052 0.00003 -0.00012 -0.00004 -0.00031 -0.00046 -0.00038 0.00004 -0.00021 0.00001 -0.00024 0.00013 0.00018 0.00017 0.00021 -0.00012 -0.00025 0.00017 0.00004 0.00000 0.00012 0.00083 0.00095 -0.00002 -0.00014 -0.00083 -0.00095 -0.00004 -0.00004 -0.00008 -0.00008 -0.00004 -0.00003 0.00009 0.00010 -0.00025 -0.00025 -0.00037 -0.00036 0.00024 0.00015 0.00036 0.00026 -0.00003 -0.00004 -0.00003 -0.00004 -0.00035 -0.00009 -0.00036 -0.00009 0.00036 0.00009 0.00046 0.00019 2.98234 2.90136 2.93271 2.94074 2.96411 2.89935 2.92610 2.94283 2.09357 2.08625 2.67788 2.66612 2.66530 2.67898 2.68742 2.08827 2.08852 2.08772 2.08895 2.09073 2.09066 2.08529 2.09019 2.09106 2.67595 2.07225 2.67605 2.07241 2.67383 2.06867 2.66609 2.07301 2.67616 2.07110 2.07141 2.66824 2.07164 2.67387 2.07158 2.07076 1.76274 1.94755 1.93770 1.97189 1.94445 1.89762 1.76789 1.94519 1.94669 1.96778 1.92454 1.90897 1.87918 1.88865 1.96341 1.89670 1.95267 1.88142 1.94604 2.23695 2.10020 1.94488 2.23681 2.10144 2.14620 2.08021 2.05667 1.92573 1.94020 1.93963 1.89140 1.88911 1.87590 1.94145 1.92788 1.94233 1.88876 1.88506 1.87607 1.94396 1.93195 1.92561 1.88673 1.88812 1.88570 2.08369 2.10551 2.09396 2.08308 2.10630 2.09375 2.11274 2.08772 2.08270 2.11758 2.08955 2.07605 2.09873 2.09336 2.09110 2.09917 2.09377 2.09023 2.10232 2.08638 2.09449 2.09772 2.09036 2.09510 2.07933 2.10260 2.10124 -0.44653 1.60061 -2.60597 1.65320 -2.58284 -0.50623 -2.51008 -0.46293 1.61367 0.27548 -2.86450 -1.80684 1.33636 2.33412 -0.80586 -2.09992 1.05728 -0.12781 3.02939 2.04028 -1.08570 1.03447 3.13338 -1.06118 -0.91554 1.18337 -3.01119 -3.09980 -1.00089 1.08773 0.44824 -1.59367 2.61419 2.54503 0.50312 -1.57220 -1.59896 2.64232 0.56700 -0.28028 2.87323 -2.36098 0.79253 1.78299 -1.34669 -1.03287 1.06497 -3.13575 0.94168 3.03951 -1.16120 3.08960 -1.09575 0.98672 0.94150 3.04117 -1.15567 -1.00848 1.09119 -3.10565 3.10133 -1.08219 1.00416 0.00182 3.13255 -3.14125 -0.01052 -3.14052 0.00879 0.00281 -3.13107 3.13848 -0.01479 0.00975 3.13966 -3.12595 0.02209 0.00024 -3.13491 3.12725 -0.01664 0.00047 3.13977 0.00549 -3.13421 3.13942 -0.00028 -0.00144 3.13338 -3.13143 0.00338 -0.00028 -3.13887 3.13488 -0.00370 -0.00112 3.14064 -3.14044 0.00133 -0.00621 -3.14103 3.13349 -0.00133 -0.00037 -3.14049 3.13820 -0.00192 0.00106 3.14119 -3.14071 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000021 0.008486 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.598243e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 4 6 7 3 5 8 9 19 20 5 10 11 12 13 21 22 23 24 25 26 27 28 29 14 30 15 31 16 32 17 33 15 34 35 18 36 18 37 38 1.5784 1.5353 1.5518 1.5561 1.5686 1.5343 1.5485 1.5572 1.1078 1.104 1.4171 1.4108 1.4104 1.4177 1.4221 1.105 1.1052 1.1048 1.1054 1.1064 1.1063 1.1035 1.1061 1.1066 1.416 1.0966 1.4161 1.0967 1.4148 1.0947 1.4108 1.097 1.4161 1.096 1.0961 1.412 1.0962 1.4149 1.0962 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 3 3 3 5 5 8 1 1 1 2 2 19 1 1 5 2 2 4 1 1 12 1 1 1 21 21 22 2 2 2 24 24 25 2 2 2 27 27 28 4 4 14 5 5 15 6 6 16 6 6 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 4 6 7 6 7 7 5 8 9 8 9 9 2 19 20 19 20 20 5 10 10 4 11 11 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 14 30 30 15 31 31 16 32 32 17 33 33 15 34 34 14 35 35 18 36 36 18 37 37 17 38 38 101.0056 111.5921 111.0193 112.954 111.4103 108.7396 101.3039 111.4457 111.5485 112.7295 110.2813 109.3639 107.6844 108.1986 112.4948 108.6593 111.8855 107.8014 111.5083 128.1574 120.3343 111.4412 128.1559 120.3996 122.9554 119.2029 117.8353 110.3328 111.175 111.1356 108.3665 108.2338 107.4784 111.2336 110.4597 111.2821 108.2208 108.0095 107.4925 111.3936 110.6946 110.3309 108.1007 108.1711 108.0367 119.388 120.6332 119.9774 119.354 120.6818 119.9609 121.0531 119.6087 119.3372 121.33 119.7253 118.9445 120.2463 119.9419 119.8118 120.2745 119.9625 119.7618 120.4546 119.5398 120.0055 120.1897 119.7652 120.0451 119.1373 120.4674 120.3952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 6 7 7 7 3 3 6 6 7 7 3 3 4 4 7 7 3 3 3 4 4 4 6 6 6 5 5 5 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 1 1 10 10 1 1 5 5 2 2 4 4 1 1 13 13 1 1 12 12 4 4 30 30 5 5 31 31 6 6 32 32 6 6 33 33 10 10 34 34 12 12 36 36 13 13 37 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 1 1 1 1 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 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 2 19 20 2 19 20 2 19 20 5 10 5 10 5 10 12 13 12 13 12 13 21 22 23 21 22 23 21 22 23 1 19 20 1 19 20 1 19 20 4 11 4 11 4 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 11 2 11 14 30 14 30 15 31 15 31 16 32 16 32 17 33 17 33 15 34 15 34 14 35 14 35 18 36 18 36 18 37 18 37 11 35 11 35 17 38 17 38 16 38 16 -25.4944 91.7838 -149.2393 94.7873 -147.9345 -28.9575 -143.7316 -26.4534 92.5236 15.7289 -164.1807 -103.5785 76.5118 133.6818 -46.2278 -120.2448 60.6979 -7.2538 173.6889 116.9618 -62.0955 59.2917 179.5506 -60.7748 -52.4448 67.8141 -172.5113 -177.5705 -57.3116 62.363 25.5905 -91.388 149.7048 145.7134 28.7348 -90.1724 -91.7311 151.2904 32.3832 -16.002 164.6651 -135.2101 45.457 102.2388 -77.0941 -59.1444 61.0544 -179.6298 53.9895 174.1883 -66.4958 177.0536 -62.7476 56.5683 53.9695 174.2802 -66.1857 -57.7831 62.5276 -177.9383 177.7109 -61.9784 57.5557 0.1017 179.4935 -179.9806 -0.5888 -179.946 0.4934 0.1514 -179.4092 179.829 -0.833 0.5489 179.887 -179.1034 1.259 -0.034 -179.6716 179.1796 -0.945 0.0741 179.9495 0.3167 -179.5746 179.8802 -0.0112 -0.08 179.5307 -179.4229 0.1878 -0.0018 -179.8298 179.6368 -0.1913 -0.0784 179.9373 -179.9548 0.0609 -0.354 -179.9655 179.5375 -0.074 -0.0008 -179.9321 179.8264 -0.1049 0.0403 179.9716 -179.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.1925999999999 AuxInfo=1/0/N:8,9,7,18,16,17,15,14,12,13,11,10,3,6,5,4,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:38CCCC3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s1;s2;s2;s4;s5;s6;s6;s10;s11s14;s12;s13;s16s17;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.526113 0.000000 1.566016 1.553903 0.000000 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2.425748 3.538056 0.000000 2.195350 4.639153 3.514354 2.902991 4.215814 2.728468 1.096823 5.754140 5.511963 3.030364 5.287676 3.587365 3.223407 4.391376 5.349490 4.612178 4.335120 4.922827 3.622711 4.028604 1.765284 0.000000 2.203820 4.268266 2.789298 3.474744 4.423928 2.831013 1.095320 5.163012 5.158834 4.178747 5.704409 4.130228 2.796822 5.509388 6.152449 5.093806 4.087712 5.076650 2.699850 2.956729 1.759724 1.767924 0.000000 3.952077 2.189863 2.786110 3.677074 2.760388 5.196052 4.641747 1.096422 3.474791 4.722096 3.250571 5.887119 5.967454 5.011866 4.393807 7.142738 7.209062 7.724966 2.385484 3.446062 4.246587 5.600960 5.031317 0.000000 4.285328 2.179757 2.791124 4.429914 3.480516 5.135177 5.202637 1.095789 2.781486 5.710843 4.193034 5.847059 5.637360 6.163365 5.525032 6.890881 6.713789 7.275156 2.766244 2.885624 5.124347 6.222877 5.341879 1.771345 0.000000 4.636567 2.188735 3.501021 4.184861 2.877521 5.539765 5.730502 1.095952 2.741064 5.243494 3.001055 5.905234 6.387738 5.301943 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0.81387 0.72433 0.51218 0.86657 0.87041 0.86587 0.01235 -0.00279 -0.01858 1.17432 0.81400 0.72037 0.70162 0.90233 0.86598 0.89010 0.23103 0.14696 0.17166 1.17435 0.81365 0.75085 0.44489 0.86529 0.92385 0.81984 -0.02890 -0.10069 0.10826 1.17436 0.81366 0.75543 0.41901 0.88467 0.90562 0.82048 -0.03029 -0.10873 0.02829 1.17437 0.81380 0.75681 0.37813 0.90288 0.82918 0.86861 -0.14777 0.01767 -0.06996 1.17423 0.81420 0.72557 0.72084 0.93086 0.92478 0.86448 0.24348 0.24656 0.15592 1.17423 0.81422 0.72615 0.70380 0.89842 0.89876 0.92368 0.18219 0.20202 0.24436 1.17422 0.81419 0.72554 0.71031 0.91756 0.92898 0.87868 0.20945 0.24892 0.15346 1.17432 0.81395 0.75068 0.53744 0.88763 0.92833 0.83058 0.15050 0.13288 0.21662 1.17431 0.81395 0.74968 0.54771 0.89257 0.92349 0.83255 0.16985 0.11736 0.23972 1.17432 0.81393 0.75164 0.55040 0.94218 0.83297 0.87044 0.14424 0.20117 0.14224 1.17431 0.81400 0.75066 0.52511 0.92317 0.84055 0.88443 0.04438 0.24408 0.21560 1.17437 0.81410 0.75321 0.52486 0.87683 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-391.8600 -49.7695 -3.5344 13.5527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1925999999999 AuxInfo=1/0/N:8,9,7,18,16,17,15,14,12,13,11,10,3,6,5,4,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:38CCCC3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s1;s2;s2;s4;s5;s6;s6;s10;s11s14;s12;s13;s16s17;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.540845 0.000000 1.578404 1.568554 0.000000 1.535342 2.439641 2.402895 0.000000 2.441452 1.534343 2.399596 1.417060 0.000000 1.551822 3.401606 2.588871 2.573675 3.426466 0.000000 1.556102 3.830347 2.583559 2.554020 3.654440 2.526104 0.000000 3.841138 1.548496 2.575714 3.671438 2.566724 4.872301 4.842445 0.000000 3.369703 1.557165 2.584439 3.377716 2.536795 3.561013 4.852231 2.534086 0.000000 2.650333 3.773466 3.778045 1.410832 2.453142 3.406808 3.155416 4.886467 4.618957 0.000000 3.775095 2.649025 3.774549 2.453569 1.410399 4.672719 4.866972 3.173599 3.363850 2.843321 0.000000 2.609882 4.061205 3.709479 2.934970 3.744841 1.417677 3.625628 5.608288 3.903815 3.361089 4.699704 0.000000 2.565934 4.232666 3.146565 3.888354 4.630958 1.422109 3.088465 5.562648 4.227420 4.771475 5.950969 2.432068 0.000000 3.909918 4.344365 4.768391 2.440551 2.821407 4.658769 4.499437 5.226451 5.120294 1.416029 2.456150 4.401537 6.063027 0.000000 4.345711 3.908337 4.767143 2.821694 2.439806 5.175506 5.204771 4.521694 4.605955 2.455751 1.416088 4.972655 6.560872 1.416121 0.000000 3.907798 5.247977 4.882721 4.347986 5.075605 2.465941 4.786003 6.784143 4.784350 4.683579 5.966356 1.414837 2.811890 5.640363 6.211919 0.000000 3.877662 5.380381 4.467623 5.041078 5.760352 2.469674 4.391257 6.744199 5.051458 5.780988 6.994968 2.818067 1.410825 7.015817 7.544714 2.437443 0.000000 4.412939 5.820147 5.200337 5.234659 5.953678 2.861791 5.106418 7.291637 5.302157 5.752716 7.009356 2.453684 2.449488 6.844064 7.402503 1.411980 1.414902 0.000000 2.193353 2.190776 1.107810 2.897396 2.896014 3.462742 2.577443 2.592654 3.477126 4.140198 4.142207 4.654515 3.913427 5.086052 5.087803 5.864681 5.292484 6.139035 0.000000 2.245758 2.229351 1.103956 3.348942 3.343177 2.676055 3.135093 3.101416 2.674661 4.711574 4.702501 3.880493 2.734708 5.755994 5.752095 4.813732 3.945528 4.849731 1.787101 0.000000 2.199450 3.920409 2.822481 2.750272 3.665380 3.496131 1.105045 4.636083 5.197787 3.260436 4.739080 4.541984 4.119749 4.425731 5.048954 5.788958 5.461659 6.183168 2.412458 3.561509 0.000000 2.210263 4.655126 3.553490 2.884757 4.205217 2.758122 1.105169 5.772470 5.571396 3.010081 5.278468 3.538015 3.386321 4.380981 5.344270 4.600596 4.484339 5.005370 3.653379 4.090431 1.792247 0.000000 2.209473 4.325505 2.846681 3.514342 4.479070 2.798896 1.104782 5.256229 5.227579 4.232526 5.780097 4.074974 2.814428 5.588342 6.241268 5.034560 4.078972 5.045880 2.765563 3.032903 1.790434 1.781956 0.000000 3.963386 2.204448 2.830590 3.723339 2.794626 5.242267 4.658395 1.105393 3.509995 4.802755 3.311855 6.067653 5.971553 5.114366 4.488314 7.341315 7.259471 7.872727 2.433259 3.539499 4.207865 5.591074 5.116455 0.000000 4.327789 2.195353 2.834563 4.488372 3.519539 5.217895 5.261907 1.106364 2.801437 5.793667 4.244961 6.081090 5.643761 6.258307 5.606176 7.143985 6.772644 7.457118 2.794061 2.982656 5.116381 6.274782 5.459291 1.791851 0.000000 4.661986 2.205749 3.545746 4.216035 2.892756 5.600092 5.767520 1.106306 2.763152 5.291745 3.023807 6.128524 6.387294 5.360036 4.397849 7.267516 7.485320 7.885547 3.666491 4.059668 5.557505 6.622748 6.268508 1.789410 1.784311 0.000000 3.112158 2.212674 2.801942 3.228046 2.785317 2.856854 4.646648 3.507935 1.103455 4.357068 3.685667 2.962481 3.550396 4.982538 4.703001 3.718752 4.202978 4.282667 3.860580 2.804346 5.198629 5.206683 5.017866 4.378557 3.804131 3.798674 0.000000 4.241999 2.205767 3.546036 3.902839 2.813857 4.459047 5.740935 2.800591 1.106056 4.972702 3.163132 4.552862 5.237660 5.178318 4.412234 5.384840 5.975201 6.047230 4.340868 3.754131 6.004622 6.400837 6.221639 3.804233 3.193059 2.572737 1.788673 0.000000 3.957168 2.201493 2.884726 4.274888 3.500124 4.053749 5.327144 2.758938 1.106555 5.591752 4.374750 4.570621 4.374152 6.178283 5.667216 5.289114 5.118998 5.542116 3.679815 2.581681 5.687429 6.144027 5.494645 3.796160 2.568498 3.064436 1.789874 1.790457 0.000000 2.930054 4.623005 4.316994 2.183919 3.450305 3.468183 3.000145 5.791539 5.437359 1.096569 3.939873 3.391686 4.719317 2.181585 3.448275 4.588259 5.642487 5.595484 4.634404 5.157464 3.224108 2.479095 4.035868 5.662058 6.626698 6.293843 5.043717 5.896427 6.350006 0.000000 4.624996 2.929814 4.311963 3.450963 2.184117 5.491319 5.772616 3.014569 3.438963 3.939950 1.096654 5.534310 6.684732 3.448517 2.181531 6.728140 7.702401 7.728899 4.637551 5.143374 5.598533 6.280974 6.613395 3.259713 4.046730 2.491436 3.985676 2.949400 4.341435 5.036485 0.000000 2.824634 4.000951 3.965457 2.538701 3.306505 2.177555 3.893737 5.512101 3.943755 2.656923 4.000655 1.094709 3.429133 3.482698 4.070079 2.172062 3.912690 3.439104 4.858798 4.384273 4.635286 3.736505 4.582552 5.921171 6.157146 5.894927 3.099726 4.382040 4.809691 2.822251 4.880736 0.000000 2.752749 4.309645 2.974388 4.250953 4.920071 2.184682 2.951488 5.431668 4.504427 5.248246 6.311023 3.431332 1.096986 6.571513 7.021055 3.908763 2.166060 3.435826 3.503898 2.388233 3.865568 3.474210 2.340908 5.745988 5.365352 6.369639 4.059678 5.587547 4.476212 5.214213 6.997021 4.344295 0.000000 4.820243 5.439329 5.800132 3.434950 3.917340 5.470884 5.219394 6.295620 6.182098 2.180707 3.446854 5.081491 6.861615 1.095969 2.179387 6.209964 7.736540 7.462082 6.078580 6.780975 5.125926 4.910294 6.316407 6.126610 7.337492 6.395168 5.982731 6.201942 7.249770 2.510960 4.350157 4.117246 7.410748 0.000000 5.440882 4.819221 5.798850 3.917807 3.434579 6.238694 6.273525 5.242958 5.419405 3.446373 2.181117 5.940515 7.629012 2.178983 1.096132 7.109298 8.571873 8.351802 6.081912 6.775590 6.060491 6.378767 7.319070 5.187441 6.337198 4.928967 5.568015 5.046440 6.469342 4.349814 2.511213 4.979556 8.107640 2.505099 0.000000 4.783731 5.957098 5.787309 4.957677 5.623469 3.452412 5.687635 7.488213 5.390309 5.079443 6.310338 2.175522 3.908092 5.834921 6.402564 1.096245 3.434066 2.177975 6.785215 5.790303 6.646142 5.402295 6.032522 8.072222 7.918094 7.852037 4.304988 5.813576 5.970033 4.977916 7.044981 2.491670 5.004993 6.276679 7.188672 0.000000 4.740101 6.165278 5.155955 6.015193 6.697816 3.457351 5.088050 7.424997 5.810104 6.802261 7.974895 3.914243 2.174327 8.067130 8.583945 3.433840 1.096216 2.181007 5.887971 4.470174 6.132271 5.224364 4.567673 7.940328 7.314873 8.210158 5.038421 6.765700 5.701466 6.633204 8.643583 5.008888 2.485953 8.794655 9.621328 4.344845 0.000000 5.508659 6.837037 6.258380 6.300142 6.989583 3.957573 6.160943 8.292531 6.192767 6.756932 7.994464 3.448339 3.444058 7.797332 8.357723 2.182536 2.184399 1.095783 7.201652 5.841153 7.247841 6.006321 6.045891 8.917443 8.414648 8.849302 5.154457 6.876320 6.364928 6.559688 8.682659 4.344401 4.340218 8.359172 9.267410 2.515814 2.518184 0.000000 0.6587871 0.3356043 0.2914293 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= 217 217 217 218 218 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 10320 LenP2D= 34279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.34D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -696.590610047393 -696.721229609409 -0.130619562017 -696.936559518608 -0.215329909198 -696.932784422516 0.003775096091 -696.943748823760 -0.010964401244 -696.944207945191 -0.000459121431 -696.944225210493 -0.000017265302 -696.944231578842 -0.000006368349 -696.944173258733 0.000058320109 -696.944173597619 -0.000000338886 -696.944173598355 -0.000000000736 -696.944173748464 -0.000000150108 -696.944173764354 -0.000000015891 -696.944173764638 -0.000000000284 -696.944173764733 -0.000000000094 -696.944173764719 0.000000000013 -696.944173765 16 6.941194362793e+02 -4.229250286210e+03 1.532167885919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57794299e-02 1.75412667e-01 -2.39660514e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 0.006155094 0.010237455 -0.010501755 -0.001804526 0.005232741 -0.007221725 -0.007483231 0.008195133 -0.000957186 -0.008973837 -0.000093122 0.000978392 -0.001867879 0.002754583 -0.000477238 0.031753072 -0.001912956 -0.008627306 0.000354224 -0.002908983 -0.004595520 0.003397250 0.000373124 0.000307046 -0.001516430 0.001941108 0.006945510 -0.006156037 -0.005372879 -0.002856233 0.004973454 0.004160766 0.005123211 -0.003051867 -0.008748548 0.012100891 -0.009273408 0.006941751 -0.004226374 0.005980725 -0.010742682 0.000078509 0.009147174 -0.007549363 0.004394366 -0.003350352 -0.005181317 0.007666175 -0.008042042 0.005221752 -0.003783223 -0.012210990 -0.003135507 0.007563225 0.003787171 -0.000869494 -0.003731557 -0.006101971 0.002455954 0.001550065 0.005746242 0.001219497 -0.000715929 -0.002915627 -0.005259016 -0.000298848 -0.005216049 0.003741530 -0.001250112 0.002392312 -0.001676233 -0.005373449 -0.003180680 0.006016533 0.000006267 0.003840569 0.000773244 0.005880165 -0.005566527 -0.005545894 -0.001204179 0.005301426 0.000774408 0.004476009 -0.002810655 0.006401772 -0.000502788 -0.004600227 -0.004086375 -0.004598357 0.004258201 0.005202440 0.003856192 0.009042415 -0.000812257 -0.002803128 0.002383524 0.003330522 -0.005739283 0.002296842 -0.006121802 -0.000921686 0.005506421 -0.002823664 0.002762918 -0.000170655 -0.004083175 0.005523049 -0.005842039 0.003035154 -0.002144193 -0.006181084 -0.001086202 0.003318079 0.031753072 0.005901455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.953789583879 -696.953836239128 -0.000046655250 -696.953895447262 -0.000059208134 -696.953894900400 0.000000546862 -696.953895899942 -0.000000999542 -696.953896060943 -0.000000161000 -696.953896089142 -0.000000028200 -696.953896089985 -0.000000000842 -696.953896090147 -0.000000000162 -696.953896090153 -0.000000000006 -696.953896090 10 6.931139905360e+02 -4.195297831675e+03 1.515785416868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.919884 -9.912502 -9.910085 -9.902238 -9.901659 -9.901129 -9.900929 -9.900911 -9.900559 -9.900058 -9.899539 -9.899311 -9.899016 -9.895598 -9.887978 -9.883275 -9.880330 -9.875691 -0.797030 -0.769480 -0.740119 -0.714768 -0.670757 -0.665621 -0.658227 -0.646969 -0.614722 -0.609308 -0.561934 -0.545653 -0.539702 -0.531040 -0.495145 -0.488327 -0.459744 -0.429354 -0.411840 -0.408444 -0.403582 -0.394535 -0.389553 -0.383129 -0.375244 -0.370788 -0.366201 -0.351867 -0.343729 -0.339961 -0.333826 -0.331717 -0.319849 -0.313772 -0.310566 -0.301796 -0.297258 -0.288228 -0.277277 -0.276472 -0.271796 -0.268461 -0.221466 -0.218202 -0.211806 -0.207966 -0.040093 -0.031554 -0.029588 -0.027259 0.083447 0.086789 0.094495 0.096874 0.101960 0.105693 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 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-0.95605 -0.38799 0.01669 -0.81426 0.47198 -1.07429 0.96332 -0.64371 -0.78029 1.73503 0.25965 1.40908 0.90207 0.40597 -0.12897 -1.75243 -0.07958 0.05298 -0.03196 -0.11532 -0.01018 -0.00055 0.01624 -0.02862 -0.01012 -0.00461 0.05033 -0.00998 0.01328 0.01443 0.01781 -0.07253 -0.00790 0.01826 1 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.17435 0.81374 0.71689 0.62855 0.86026 0.85803 0.86439 -0.01773 0.03426 -0.01049 1.17437 0.81389 0.72253 0.53874 0.85627 0.85867 0.85684 0.01061 0.00640 -0.01331 1.17434 0.81404 0.71969 0.70981 0.89845 0.85802 0.88853 0.21569 0.14292 0.17570 1.17439 0.81370 0.74971 0.46517 0.85820 0.91796 0.81255 -0.01658 -0.11275 0.10040 1.17441 0.81370 0.75394 0.45607 0.87563 0.89719 0.81018 -0.03537 -0.10797 0.04876 1.17444 0.81384 0.75494 0.41723 0.88836 0.83749 0.83997 -0.12599 -0.02121 -0.02825 1.17427 0.81422 0.72520 0.72336 0.92621 0.92092 0.85449 0.23572 0.24354 0.15256 1.17427 0.81425 0.72481 0.71313 0.89187 0.89251 0.91791 0.18183 0.20209 0.24196 1.17427 0.81423 0.72463 0.71612 0.91143 0.91993 0.86887 0.21451 0.23882 0.15428 1.17436 0.81398 0.74940 0.55490 0.87976 0.92144 0.82101 0.15053 0.13314 0.22313 1.17436 0.81399 0.74878 0.56612 0.88481 0.91616 0.82049 0.16753 0.10930 0.23999 1.17438 0.81398 0.75042 0.57746 0.93095 0.84392 0.84214 0.12509 0.19924 0.14587 1.17437 0.81403 0.75051 0.54254 0.90954 0.85124 0.85716 0.04379 0.23701 0.22395 1.17441 0.81414 0.75299 0.53819 0.86817 0.92664 0.80959 0.06259 0.15163 0.15786 1.17442 0.81413 0.75387 0.53852 0.88361 0.90626 0.81239 0.16772 0.00456 0.18926 1.17442 0.81411 0.75459 0.52882 0.90652 0.84457 0.85242 -0.01846 0.18929 0.19912 1.17441 0.81411 0.75351 0.53652 0.92269 0.84073 0.84126 0.12593 0.14294 0.10185 1.17441 0.81416 0.75409 0.53826 0.92317 0.83579 0.84549 0.11653 0.11017 0.13410 0.51454 0.26478 0.51617 0.26043 0.51079 0.26605 0.51168 0.26547 0.51259 0.26853 0.51084 0.26853 0.51087 0.27285 0.51187 0.27973 0.51146 0.23559 0.51134 0.27893 0.51127 0.27743 0.51636 0.23715 0.51645 0.24472 0.51523 0.22509 0.51803 0.25118 0.51634 0.25903 0.51631 0.26109 0.51644 0.25976 0.51671 0.26108 0.51616 0.25704 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 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 0.077750 0.174989 -0.597179 0.237249 0.313441 0.449168 -0.770492 -0.754628 -0.737098 -0.421647 -0.441538 -0.403440 -0.404148 -0.256202 -0.244746 -0.245387 -0.253979 -0.246164 0.220682 0.223400 0.223155 0.222852 0.218873 0.220637 0.216277 0.208394 0.252945 0.209727 0.211292 0.246494 0.238827 0.259687 0.230788 0.224635 0.222592 0.223799 0.222204 0.226791 0.00000 1.15603919e-02 1.82292727e-01 -5.27708353e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0294 0.4633 -0.1341 0.4833 -103.0604 -102.8696 -107.2061 -1.7843 2.1713 -2.5924 1.3183 1.5091 -2.8274 -1.7843 2.1713 -2.5924 -24.8764 -29.2699 -0.6663 6.7546 -3.9346 24.8467 -3.4254 -6.9255 -0.0204 10.7661 -3282.3485 -1497.5004 -932.4005 -104.1486 4.9776 -93.6934 13.0564 -20.1605 -4.4128 -822.1103 -717.7660 -404.2606 -50.4808 -5.0526 8.6645 0 -696.9538961 8.726E-9 2.93E-5 0.9801267,1.121982,-2.1021087,-1.3266119,1.6142916,-1.9273502 C01 [X(C18H20)] 0.0115604 0.1822927 -0.0527708 @ 0.000062485 0.000112716 0.000091098 0.000060746 0.000003972 -0.000035514 0.000002232 -0.000117314 -0.000014502 -0.000005295 0.000024664 -0.000044780 -0.000037719 0.000027047 -0.000020519 -0.000048426 -0.000087447 -0.000007383 -0.000004433 -0.000010183 -0.000039206 -0.000042563 -0.000029444 0.000012020 -0.000040118 0.000012243 0.000039342 0.000012071 0.000006940 -0.000024496 0.000000332 -0.000008247 0.000011567 0.000048230 0.000030799 -0.000017192 -0.000001996 0.000041617 0.000019842 -0.000013543 -0.000017813 -0.000007155 0.000020858 -0.000000842 0.000005922 -0.000059550 -0.000002193 0.000030069 0.000014030 0.000020306 -0.000015674 0.000005128 -0.000024998 0.000026702 0.000021906 0.000030551 -0.000044879 -0.000018520 0.000006951 0.000010957 0.000018417 0.000007390 -0.000013424 -0.000011287 -0.000018044 0.000009425 -0.000008373 0.000013474 0.000013925 0.000022739 -0.000001680 -0.000023893 0.000000073 0.000009982 -0.000002631 0.000021677 0.000001792 0.000010581 -0.000022266 -0.000044201 -0.000012195 0.000030599 -0.000009426 0.000015826 0.000013541 0.000005182 -0.000009647 -0.000013555 -0.000014560 -0.000015773 0.000015224 0.000010442 0.000002330 -0.000020303 0.000014860 0.000017694 0.000015064 0.000023186 0.000010478 -0.000004084 -0.000018211 -0.000008147 0.000010707 -0.000013276 -0.000004310 -0.000003035 -0.000007897 0.000016171 -0.000022012 0.000014778 0.000011000 -0.000018980 0.000006882 0.000006372 216.1925999999999 AuxInfo=1/0/N:8,9,7,18,16,17,15,14,12,13,11,10,3,6,5,4,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:38CCCC3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s1;s2;s2;s4;s5;s6;s6;s10;s11s14;s12;s13;s16s17;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000019793 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H20)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1925999999999 0 1 AuxInfo=1/0/N:8,9,7,18,16,17,15,14,12,13,11,10,3,6,5,4,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:38CCCC3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s1;s2;s2;s4;s5;s6;s6;s10;s11s14;s12;s13;s16s17;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3093.inp" -scrdir="/scratch/" chk=000019793-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 000019793 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000052 0.030697 0.009444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.714130e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.4445053745 220 512 220 64 64 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 38 38 38 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 0 216.1925999999999 AuxInfo=1/0/N:8,9,7,18,16,17,15,14,12,13,11,10,3,6,5,4,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:38CCCC3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s1;s2;s2;s4;s5;s6;s6;s10;s11s14;s12;s13;s16s17;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.540845 0.000000 1.578404 1.568553 0.000000 1.535342 2.439641 2.402895 0.000000 2.441452 1.534344 2.399596 1.417059 0.000000 1.551823 3.401606 2.588871 2.573675 3.426466 0.000000 1.556102 3.830347 2.583560 2.554021 3.654439 2.526104 0.000000 3.841137 1.548495 2.575713 3.671437 2.566724 4.872301 4.842444 0.000000 3.369703 1.557166 2.584439 3.377715 2.536795 3.561013 4.852231 2.534086 0.000000 2.650334 3.773467 3.778046 1.410832 2.453142 3.406809 3.155417 4.886467 4.618957 0.000000 3.775096 2.649026 3.774549 2.453569 1.410400 4.672720 4.866972 3.173599 3.363850 2.843322 0.000000 2.609882 4.061205 3.709479 2.934970 3.744840 1.417677 3.625628 5.608287 3.903814 3.361089 4.699705 0.000000 2.565934 4.232666 3.146565 3.888354 4.630958 1.422109 3.088465 5.562648 4.227420 4.771475 5.950969 2.432068 0.000000 3.909919 4.344366 4.768392 2.440551 2.821408 4.658770 4.499437 5.226451 5.120294 1.416030 2.456150 4.401537 6.063027 0.000000 4.345711 3.908338 4.767144 2.821694 2.439806 5.175506 5.204771 4.521694 4.605956 2.455752 1.416088 4.972655 6.560872 1.416121 0.000000 3.907798 5.247977 4.882721 4.347986 5.075605 2.465941 4.786004 6.784143 4.784350 4.683579 5.966356 1.414837 2.811890 5.640363 6.211920 0.000000 3.877661 5.380380 4.467623 5.041078 5.760351 2.469673 4.391257 6.744198 5.051457 5.780988 6.994968 2.818067 1.410825 7.015816 7.544714 2.437443 0.000000 4.412938 5.820147 5.200337 5.234659 5.953677 2.861790 5.106418 7.291637 5.302157 5.752716 7.009356 2.453683 2.449488 6.844063 7.402503 1.411980 1.414902 0.000000 2.193353 2.190775 1.107810 2.897396 2.896013 3.462742 2.577443 2.592653 3.477126 4.140198 4.142207 4.654515 3.913428 5.086053 5.087803 5.864681 5.292484 6.139035 0.000000 2.245758 2.229351 1.103956 3.348942 3.343176 2.676055 3.135094 3.101416 2.674661 4.711574 4.702501 3.880493 2.734708 5.755994 5.752095 4.813732 3.945528 4.849731 1.787101 0.000000 2.199450 3.920409 2.822482 2.750272 3.665380 3.496131 1.105045 4.636083 5.197787 3.260436 4.739080 4.541985 4.119749 4.425732 5.048954 5.788958 5.461659 6.183168 2.412458 3.561510 0.000000 2.210264 4.655127 3.553491 2.884757 4.205217 2.758122 1.105170 5.772470 5.571396 3.010081 5.278469 3.538015 3.386321 4.380981 5.344271 4.600596 4.484339 5.005369 3.653380 4.090432 1.792247 0.000000 2.209472 4.325505 2.846681 3.514343 4.479069 2.798896 1.104782 5.256229 5.227578 4.232526 5.780097 4.074973 2.814428 5.588342 6.241268 5.034560 4.078973 5.045880 2.765563 3.032903 1.790434 1.781956 0.000000 3.963386 2.204447 2.830590 3.723339 2.794626 5.242267 4.658395 1.105393 3.509996 4.802755 3.311855 6.067653 5.971554 5.114367 4.488314 7.341315 7.259471 7.872726 2.433258 3.539499 4.207866 5.591075 5.116456 0.000000 4.327788 2.195352 2.834563 4.488372 3.519538 5.217894 5.261907 1.106364 2.801437 5.793668 4.244961 6.081089 5.643760 6.258307 5.606176 7.143984 6.772643 7.457118 2.794060 2.982655 5.116381 6.274782 5.459291 1.791851 0.000000 4.661986 2.205749 3.545746 4.216035 2.892756 5.600092 5.767520 1.106306 2.763152 5.291746 3.023806 6.128524 6.387294 5.360037 4.397849 7.267515 7.485320 7.885546 3.666490 4.059667 5.557505 6.622749 6.268508 1.789410 1.784311 0.000000 3.112159 2.212675 2.801943 3.228046 2.785317 2.856855 4.646649 3.507935 1.103454 4.357069 3.685668 2.962481 3.550396 4.982538 4.703002 3.718752 4.202978 4.282667 3.860580 2.804347 5.198630 5.206684 5.017866 4.378557 3.804131 3.798673 0.000000 4.242000 2.205767 3.546036 3.902838 2.813857 4.459047 5.740935 2.800591 1.106056 4.972702 3.163133 4.552862 5.237661 5.178318 4.412234 5.384839 5.975200 6.047230 4.340868 3.754131 6.004622 6.400838 6.221640 3.804233 3.193058 2.572737 1.788673 0.000000 3.957169 2.201493 2.884726 4.274888 3.500124 4.053749 5.327144 2.758938 1.106555 5.591753 4.374750 4.570621 4.374153 6.178283 5.667216 5.289114 5.118998 5.542116 3.679816 2.581681 5.687430 6.144028 5.494645 3.796160 2.568498 3.064436 1.789874 1.790456 0.000000 2.930055 4.623005 4.316995 2.183919 3.450305 3.468184 3.000145 5.791539 5.437359 1.096569 3.939874 3.391687 4.719317 2.181585 3.448275 4.588260 5.642488 5.595484 4.634405 5.157465 3.224109 2.479095 4.035868 5.662059 6.626698 6.293843 5.043718 5.896427 6.350007 0.000000 4.624997 2.929815 4.311963 3.450963 2.184118 5.491320 5.772616 3.014569 3.438964 3.939950 1.096654 5.534311 6.684733 3.448517 2.181531 6.728140 7.702401 7.728900 4.637551 5.143373 5.598533 6.280974 6.613395 3.259713 4.046730 2.491436 3.985676 2.949400 4.341435 5.036486 0.000000 2.824634 4.000951 3.965457 2.538700 3.306505 2.177555 3.893736 5.512100 3.943754 2.656922 4.000655 1.094709 3.429133 3.482697 4.070079 2.172062 3.912690 3.439104 4.858797 4.384272 4.635285 3.736504 4.582552 5.921171 6.157145 5.894926 3.099726 4.382039 4.809690 2.822251 4.880735 0.000000 2.752748 4.309644 2.974388 4.250953 4.920070 2.184681 2.951488 5.431667 4.504426 5.248246 6.311023 3.431332 1.096985 6.571513 7.021055 3.908763 2.166061 3.435826 3.503898 2.388233 3.865568 3.474210 2.340908 5.745988 5.365351 6.369639 4.059678 5.587546 4.476212 5.214214 6.997021 4.344295 0.000000 4.820243 5.439329 5.800132 3.434950 3.917340 5.470884 5.219394 6.295620 6.182098 2.180707 3.446854 5.081491 6.861615 1.095969 2.179387 6.209964 7.736540 7.462082 6.078580 6.780975 5.125927 4.910294 6.316406 6.126610 7.337491 6.395168 5.982731 6.201942 7.249770 2.510960 4.350158 4.117245 7.410747 0.000000 5.440883 4.819222 5.798850 3.917807 3.434579 6.238694 6.273525 5.242958 5.419405 3.446373 2.181117 5.940515 7.629012 2.178983 1.096132 7.109298 8.571873 8.351802 6.081911 6.775590 6.060491 6.378768 7.319069 5.187440 6.337197 4.928967 5.568015 5.046440 6.469342 4.349814 2.511213 4.979555 8.107639 2.505099 0.000000 4.783731 5.957098 5.787309 4.957677 5.623469 3.452412 5.687635 7.488213 5.390309 5.079443 6.310338 2.175522 3.908092 5.834920 6.402564 1.096245 3.434066 2.177975 6.785215 5.790302 6.646142 5.402294 6.032522 8.072222 7.918094 7.852037 4.304988 5.813576 5.970033 4.977916 7.044981 2.491670 5.004993 6.276679 7.188671 0.000000 4.740101 6.165278 5.155954 6.015193 6.697815 3.457350 5.088050 7.424996 5.810104 6.802261 7.974896 3.914243 2.174327 8.067130 8.583945 3.433840 1.096217 2.181007 5.887971 4.470174 6.132271 5.224364 4.567673 7.940328 7.314872 8.210157 5.038421 6.765700 5.701466 6.633204 8.643583 5.008888 2.485953 8.794655 9.621328 4.344845 0.000000 5.508659 6.837037 6.258380 6.300142 6.989583 3.957573 6.160943 8.292531 6.192767 6.756931 7.994465 3.448339 3.444058 7.797332 8.357724 2.182536 2.184399 1.095783 7.201652 5.841153 7.247841 6.006321 6.045891 8.917443 8.414648 8.849302 5.154457 6.876320 6.364928 6.559688 8.682659 4.344402 4.340218 8.359172 9.267410 2.515814 2.518184 0.000000 C18H20 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 0 216.1925999999999 AuxInfo=1/0/N:8,9,7,18,16,17,15,14,12,13,11,10,3,6,5,4,2,1/E:(1,2)(5,6)(9,10)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3/rA:38CCCC3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s1;s2s4;s1;s1;s2;s2;s4;s5;s6;s6;s10;s11s14;s12;s13;s16s17;s3;s3;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6587871 0.3356043 0.2914293 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= 11026 NPrTT= 55716 LenC2= 10320 LenP2D= 34279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.34D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 217 217 217 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -696.627134375773 -696.748022277963 -0.120887902190 -696.948960897275 -0.200938619312 -696.944762109062 0.004198788213 -696.953393332923 -0.008631223861 -696.953814775097 -0.000421442174 -696.953831401658 -0.000016626561 -696.953837704395 -0.000006302737 -696.953935174613 -0.000097470218 -696.953935516829 -0.000000342216 -696.953935487958 0.000000028871 -696.953935672034 -0.000000184076 -696.953935688023 -0.000000015990 -696.953935688480 -0.000000000456 -696.953935688526 -0.000000000047 -696.953935688509 0.000000000017 -696.953935689 16 6.931137687780e+02 -4.195297347866e+03 1.515785138025e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908105. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 3.34D+02 7.22D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 6.24D+01 1.33D+00. 114 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 2.05D-01 3.58D-02. 114 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 4.15D-05 5.02D-04. 61 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 1.14D-08 1.23D-05. 5 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 1.03D-12 5.97D-08. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 8.60D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.946 12.061 182.006 5.335 9.090 148.106 371.739 31.821 347.963 23.399 30.541 271.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3464.900S 2017-04-27T07:09:07.000+02:00 -9.91988 -9.91250 -9.91009 -9.90224 -9.90166 -9.90113 -9.90093 -9.90092 -9.90057 -9.90007 -9.89954 -9.89932 -9.89902 -9.89561 -9.88798 -9.88328 -9.88033 -9.87569 -0.79703 -0.76949 -0.74012 -0.71477 -0.67076 -0.66562 -0.65823 -0.64697 -0.61472 -0.60931 -0.56194 -0.54565 -0.53970 -0.53104 -0.49515 -0.48833 -0.45975 -0.42936 -0.41184 -0.40845 -0.40358 -0.39454 -0.38955 -0.38313 -0.37525 -0.37079 -0.36620 -0.35187 -0.34373 -0.33996 -0.33383 -0.33172 -0.31985 -0.31377 -0.31057 -0.30180 -0.29726 -0.28823 -0.27728 -0.27647 -0.27180 -0.26846 -0.22147 -0.21821 -0.21181 -0.20797 -0.04010 -0.03156 -0.02959 -0.02726 0.08345 0.08679 0.09449 0.09687 0.10196 0.10569 0.10800 0.12223 0.12366 0.13222 0.13613 0.13684 0.14227 0.14498 0.14632 0.14801 0.15694 0.16243 0.16720 0.17605 0.17649 0.18567 0.19103 0.19630 0.19869 0.20077 0.21440 0.21709 0.22350 0.22993 0.23736 0.24523 0.25229 0.25662 0.26189 0.26503 0.26699 0.27319 0.28789 0.29239 0.29641 0.30711 0.31133 0.32735 0.32760 0.33656 0.34624 0.35784 0.35912 0.36371 0.36703 0.37179 0.37676 0.39124 0.39321 0.39799 0.40014 0.40460 0.41034 0.41553 0.41894 0.42155 0.43085 0.43242 0.44018 0.45225 0.46623 0.46719 0.47289 0.48489 0.48782 0.49223 0.50622 0.51471 0.52673 0.54224 0.54805 0.57257 0.57572 0.59207 0.61144 0.61613 0.61854 0.63080 0.63740 0.64464 0.65346 0.68287 0.69350 0.71302 0.72578 0.73841 0.75144 0.78283 0.81773 0.82920 0.84861 0.88701 0.91387 0.92233 0.93340 0.94107 0.94995 0.96479 0.97627 0.97969 1.01185 1.01771 1.03499 1.06599 1.08052 1.08890 1.09486 1.10969 1.12158 1.13750 1.14427 1.15928 1.16178 1.18209 1.19738 1.21992 1.23756 1.26597 1.27717 1.28601 1.31183 1.32089 1.33052 1.38994 1.43131 1.49018 1.50720 1.52965 22.31506 22.40474 22.54033 22.55910 22.56648 22.59573 22.60106 22.62620 22.64933 22.65576 22.67934 22.69400 22.69759 22.73067 22.74763 22.77586 22.79712 22.82030 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 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 0.077699 0.175195 -0.597310 0.237309 0.313342 0.449076 -0.770387 -0.754677 -0.737151 -0.421734 -0.441564 -0.403456 -0.404125 -0.256203 -0.244705 -0.245423 -0.253937 -0.246149 0.220701 0.223415 0.223142 0.222839 0.218868 0.220660 0.216294 0.208430 0.252954 0.209744 0.211294 0.246518 0.238834 0.259692 0.230798 0.224646 0.222578 0.223812 0.222189 0.226791 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 C C C C C C C C C C C C C C C C C C 0.077699 0.175195 -0.153194 0.237309 0.313342 0.449076 -0.105538 -0.109293 -0.063160 -0.175216 -0.202730 -0.143764 -0.173326 -0.031557 -0.022127 -0.021611 -0.031748 -0.019357 0.00000 -1.93901197e-02 1.83213340e-01 4.68503555e-02 2.17946491e+02 1.20609837e+01 1.82005779e+02 5.33478039e+00 9.09003132e+00 1.48106397e+02 0.0008 0.0009 0.0009 3.8218 9.1158 11.5233 51.8549 54.9481 68.9251 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.8005 54.9069 68.8460 117.1365 133.7770 180.7366 211.5741 221.9411 233.9888 249.1696 254.6310 263.0297 274.1372 302.4478 325.4650 346.3923 389.0377 405.6352 439.5660 488.2522 524.3099 530.7642 538.7590 573.9196 586.3209 610.0673 617.8292 701.1053 708.6563 719.8316 766.2704 771.6327 773.2595 801.4728 854.1537 855.1440 881.1549 907.9928 922.1648 927.7420 940.9924 951.7296 964.0669 979.3490 985.9118 990.1748 995.7750 1005.4499 1023.3344 1025.8798 1040.3571 1058.4068 1079.5772 1102.6637 1104.9172 1126.5305 1139.1440 1170.0749 1172.1589 1174.4386 1195.8453 1205.7963 1207.8426 1271.8332 1272.8439 1282.1682 1313.4195 1321.6086 1374.4809 1376.7137 1383.7885 1388.2489 1395.4844 1432.4738 1441.7514 1460.5318 1463.5671 1466.3275 1468.9840 1473.1756 1476.7826 1481.3013 1484.7565 1485.3678 1587.2523 1593.3068 1608.8024 1612.5960 2969.2800 2973.2336 2977.8358 2991.4580 3059.3700 3063.9418 3067.2807 3073.1719 3075.8545 3079.0766 3086.9009 3114.5922 3115.8958 3122.3719 3124.0811 3136.5027 3137.0651 3149.9913 3156.8198 3162.5596 3.6249 4.0375 4.0493 3.4971 2.9693 2.9108 1.3000 1.7681 1.2619 1.1455 2.3958 4.0552 2.5307 2.7594 2.9167 2.8875 2.1770 2.8490 3.8348 3.4106 3.5757 3.4170 3.0659 3.5340 3.7715 4.1133 6.3707 5.2009 1.6666 4.7503 1.3940 2.0818 3.2259 2.6023 1.4288 2.0474 1.4050 2.1731 1.4976 1.6624 1.4209 1.4119 1.8710 1.3810 1.3157 5.9218 1.3206 1.3610 2.4656 2.5279 2.9448 1.5915 1.8334 2.0216 1.9909 2.0132 2.2016 1.3735 1.0545 1.3983 1.1277 2.6461 3.0098 2.3742 2.0736 1.6971 1.5988 1.4121 5.6922 1.2115 8.1560 1.2114 1.2050 2.2402 2.2478 1.0844 1.0781 1.5928 1.0617 1.2520 1.3746 1.0568 1.3869 1.2598 6.0136 7.1901 6.1388 6.5753 1.0352 1.0359 1.0350 1.0629 1.0998 1.1001 1.0987 1.0999 1.0993 1.1003 1.0993 1.0855 1.0851 1.0889 1.0868 1.0936 1.0931 1.0943 1.1001 1.1007 0.0057 0.0072 0.0113 0.0283 0.0313 0.0560 0.0343 0.0513 0.0407 0.0419 0.0915 0.1653 0.1121 0.1487 0.1820 0.2041 0.1941 0.2762 0.4366 0.4790 0.5791 0.5671 0.5243 0.6858 0.7639 0.9020 1.4328 1.5062 0.4931 1.4502 0.4822 0.7303 1.1365 0.9849 0.6142 0.8821 0.6428 1.0556 0.7503 0.8430 0.7413 0.7535 1.0246 0.7804 0.7535 3.4208 0.7715 0.8106 1.5213 1.5675 1.8779 1.0504 1.2590 1.4482 1.4320 1.5053 1.6832 1.1080 0.8536 1.1364 0.9501 2.2667 2.5871 2.2627 1.9793 1.6438 1.6250 1.4532 6.3359 1.3528 9.2017 1.3755 1.3826 2.7084 2.7529 1.3629 1.3606 2.0178 1.3499 1.6009 1.7663 1.3663 1.8014 1.6376 8.9264 10.7543 9.3614 10.0744 5.3773 5.3956 5.4073 5.6044 6.0648 6.0845 6.0903 6.1203 6.1280 6.1460 6.1716 6.2039 6.2068 6.2546 6.2493 6.3386 6.3381 6.3975 6.4594 6.4864 0.0246 0.0722 0.0296 0.6049 0.7898 0.5709 0.0699 0.0180 0.1731 0.0682 0.3877 0.2392 0.1682 0.4967 0.1970 0.4369 0.3261 0.0329 1.0021 3.8212 2.8691 4.5821 10.4888 3.9522 4.6733 4.5972 0.2263 0.2953 52.7685 0.3072 57.0460 38.1786 9.9499 8.1779 1.0279 1.8766 0.0971 1.0145 1.6046 0.7767 1.4185 2.5969 3.0377 0.1507 0.0184 0.3288 0.1535 0.3132 11.7394 16.6323 4.6357 3.1173 9.3431 4.4736 3.8679 2.6643 1.8738 0.5054 0.3125 1.5887 1.8948 2.8439 8.6826 6.3326 8.1802 1.3266 11.1856 1.1990 3.6228 12.3664 5.8564 10.6183 11.8973 9.9316 7.7017 1.0802 2.5559 4.0963 2.8753 2.4716 17.3206 8.9917 21.6630 31.0351 1.2831 0.8871 13.1796 2.4596 26.7858 43.5951 25.4000 39.1762 4.3743 6.3627 64.2045 43.2122 23.2794 53.1560 26.9242 7.3091 5.9271 4.0439 1.2449 34.1109 30.1852 23.8744 38.9566 23.6400 6 6 6 6 6 6 6 6 6 6 6 6 6 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