Gaussian 09 GINC-KIMIK2069 CBGUSER 000138295 EM64L-G09RevD.01 12-Jul-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 120.107 0 1 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6,7,8,9,10)/rA:20CCCCCCCCCCHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5s7;s6s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26401.inp" -scrdir="/scratch/" chk=000138295.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 000138295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 2 3 4 11 5 6 12 5 7 13 6 8 14 9 15 10 16 8 9 17 10 18 10 19 20 1.5382 1.5388 1.5389 1.0879 1.5388 1.5388 1.0879 1.538 1.5386 1.0879 1.5381 1.5389 1.0879 1.5387 1.0879 1.5388 1.0878 1.5388 1.5381 1.0879 1.538 1.0878 1.5388 1.088 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 7 1 1 1 6 6 8 2 2 2 3 3 9 2 2 2 4 4 10 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 10 6 6 6 8 8 9 1 1 1 1 1 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 11 4 11 11 5 6 12 6 12 12 5 7 13 7 13 13 6 8 14 8 14 14 3 9 15 9 15 15 4 10 16 10 16 16 8 9 17 9 17 17 7 10 18 10 18 18 7 10 19 10 19 19 8 9 20 9 20 20 89.9973 89.9958 118.2304 108.0024 121.1946 121.1862 89.9953 90.0005 118.231 107.9999 121.1917 121.1892 90.0055 107.9996 121.1828 90.0031 118.2362 121.1879 90.0027 107.9953 121.1947 89.9986 118.2329 121.1857 90.002 107.9987 121.1888 90.0006 118.232 121.1887 90.001 107.9997 121.1907 89.9976 118.2358 121.1858 108.0078 90.0002 121.1886 90.0041 121.1819 118.2296 107.9948 89.9977 121.1933 89.9963 121.1915 118.2333 89.996 108.0026 121.1902 89.9922 118.2295 121.1937 90.006 107.9992 121.1875 90.0074 118.2306 121.1846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3 3 3 4 4 4 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 3 3 3 11 11 11 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 1 1 1 8 8 8 14 14 14 1 1 1 6 6 6 14 14 14 2 2 2 3 3 3 15 15 15 2 2 2 4 4 4 16 16 16 3 3 3 9 9 9 17 17 17 3 3 3 8 8 8 17 17 17 4 4 4 7 7 7 18 18 18 5 5 5 7 7 7 19 19 19 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 6 12 5 6 12 5 6 12 5 7 13 5 7 13 5 7 13 6 8 14 6 8 14 6 8 14 3 9 15 3 9 15 3 9 15 4 10 16 4 10 16 4 10 16 2 9 15 2 9 15 2 9 15 8 9 17 8 9 17 8 9 17 2 10 16 2 10 16 2 10 16 7 10 18 7 10 18 7 10 18 7 10 19 7 10 19 7 10 19 8 9 20 8 9 20 8 9 20 4 10 18 4 10 18 4 10 18 5 10 19 5 10 19 5 10 19 6 9 20 6 9 20 6 9 20 6 8 20 6 8 20 6 8 20 -0.0025 107.9973 -126.0024 -108.0049 -0.0051 125.9952 126.0018 -125.9983 0.002 0.0025 -90.0025 123.58 89.9972 -0.0078 -146.4253 -123.5665 146.4284 0.0109 0.0051 90.0045 -123.5712 -89.9907 0.0088 146.4331 123.5697 -146.4308 -0.0065 0.0025 90.0038 -123.5697 -89.9964 0.0048 146.4314 123.5698 -146.429 -0.0024 0.0051 -89.9928 123.5819 90.0003 0.0024 -146.4229 -123.5649 146.4372 0.0119 -0.0025 -108.0012 125.9987 107.9971 -0.0016 -126.0017 -126.0004 126.0009 0.0008 0.0039 90.0083 -146.4238 -90.0028 0.0016 123.5694 146.4193 -123.5763 -0.0084 -0.0051 107.9946 -126.0093 -108.0004 -0.0007 125.9954 126.0041 -125.9962 -0.0001 -0.0063 -90.0017 146.4259 89.9961 0.0007 -123.5717 -146.4343 123.5703 -0.0021 -90.0007 -0.0102 146.434 0.0016 89.992 -123.5637 123.5727 -146.4368 0.0074 90.001 -0.0088 -146.4262 0.0007 -90.009 123.5735 -123.5717 146.4186 0.0011 0.0015 89.9979 -146.4314 -90.0001 -0.0037 123.567 146.4319 -123.5717 -0.001 -0.0016 -108.0041 125.9963 108.0063 0.0037 -125.9958 -126.0004 125.997 -0.0025 -0.0007 107.9985 -126.0024 -107.9955 0.0037 126.0029 126.0034 -125.9974 0.0018 0.0117 -89.997 146.4304 90.005 -0.0037 -123.5763 -146.4311 123.5602 -0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3221 LenP2D= 12445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 9.51D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01808 0.01808 0.02083 0.02084 0.02378 0.02379 0.02678 0.02852 0.02852 0.02928 0.02929 0.03094 0.03417 0.03417 0.03502 0.03502 0.03630 0.04748 0.05086 0.05087 0.05104 0.05333 0.05333 0.09176 0.09177 0.10401 0.10404 0.10688 0.10696 0.11180 0.11181 0.13309 0.13314 0.18397 0.23080 0.23091 0.23117 0.23123 0.23548 0.23550 0.27437 0.28624 0.28629 0.30251 0.35024 0.35049 0.35053 0.35056 0.35056 0.35057 0.35057 0.35060 0.35062 0.35070 RFO step: Lambda=-2.18970209D-06. 1 2 0.00030407 0.00000014 0.00000097 0.00000096 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.01193 2.97795 2.97836 2.07853 2.97795 2.97836 2.07853 3.01186 2.97795 2.07851 3.01155 2.97743 2.07856 2.97797 2.07851 2.97742 2.07856 2.97908 3.01122 2.07856 3.01308 2.07853 2.97908 2.07856 2.07853 1.57079 1.57073 2.15369 1.88503 2.08368 2.08376 1.57078 1.57074 2.15369 1.88502 2.08368 2.08376 1.57081 1.88466 2.08386 1.57069 2.15389 2.08372 1.57086 1.88536 2.08341 1.57105 2.15356 2.08361 1.57081 1.88466 2.08386 1.57069 2.15389 2.08372 1.57086 1.88537 2.08340 1.57105 2.15356 2.08361 1.88535 1.57090 2.08362 1.57111 2.08344 2.15344 1.88438 1.57054 2.08414 1.57048 2.08386 2.15402 1.57090 1.88535 2.08361 1.57111 2.15344 2.08344 1.57054 1.88438 2.08414 1.57049 2.15402 2.08386 0.00000 1.88502 -2.19905 -1.88503 -0.00001 2.19911 2.19905 -2.19912 0.00000 0.00000 -1.57069 2.25491 1.57072 0.00003 -2.45756 -2.25456 2.45794 0.00035 0.00001 1.57110 -2.25433 -1.57075 0.00033 2.45810 2.25456 -2.45754 0.00023 0.00000 1.57069 -2.25491 -1.57073 -0.00004 2.45754 2.25456 -2.45794 -0.00036 0.00001 -1.57108 2.25434 1.57077 -0.00032 -2.45809 -2.25455 2.45755 -0.00022 0.00000 -1.88466 2.19940 1.88466 0.00000 -2.19913 -2.19940 2.19913 0.00000 -0.00039 1.57077 -2.45810 -1.57116 0.00000 2.25431 2.45726 -2.25476 -0.00045 -0.00001 1.88536 -2.19871 -1.88537 0.00001 2.19912 2.19869 -2.19912 0.00000 -0.00057 -1.57095 2.45723 1.57038 -0.00001 -2.25501 -2.45824 2.25456 -0.00044 -1.57077 0.00038 2.45810 0.00000 1.57116 -2.25431 2.25476 -2.45726 0.00045 1.57094 0.00055 -2.45724 -0.00001 -1.57039 2.25500 -2.25457 2.45823 0.00043 0.00059 1.57101 -2.45734 -1.57042 0.00000 2.25484 2.45839 -2.25438 0.00046 0.00000 -1.88535 2.19894 1.88535 0.00000 -2.19889 -2.19895 2.19889 0.00000 0.00001 1.88438 -2.19960 -1.88438 0.00000 2.19920 2.19961 -2.19920 0.00001 -0.00058 -1.57101 2.45734 1.57043 0.00000 -2.25483 -2.45837 2.25438 -0.00045 -0.00046 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00046 -0.00005 -0.00004 -0.00047 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00047 -0.00004 -0.00046 -0.00004 -0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00053 0.00020 0.00020 -0.00003 0.00020 0.00020 -0.00003 -0.00052 0.00020 -0.00003 -0.00054 0.00019 -0.00003 0.00020 -0.00003 0.00020 -0.00003 0.00021 -0.00055 -0.00003 -0.00050 -0.00003 0.00021 -0.00003 -0.00003 0.00000 0.00000 0.00108 0.00000 -0.00040 -0.00040 0.00000 0.00000 0.00108 0.00000 -0.00040 -0.00040 0.00000 0.00000 -0.00039 0.00000 0.00109 -0.00040 0.00000 0.00001 -0.00041 0.00001 0.00108 -0.00040 0.00000 0.00000 -0.00040 0.00000 0.00109 -0.00040 0.00000 0.00001 -0.00041 0.00001 0.00108 -0.00040 0.00000 0.00000 -0.00040 0.00001 -0.00041 0.00107 -0.00001 -0.00001 -0.00040 -0.00001 -0.00040 0.00110 0.00001 0.00001 -0.00040 0.00001 0.00107 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-0.00001 0.00028 -0.00039 -0.00037 -0.00007 -0.00170 -0.00008 -0.00007 -0.00010 -0.00008 -0.00007 -0.00010 -0.00167 -0.00007 -0.00010 -0.00177 -0.00009 -0.00010 -0.00008 -0.00010 -0.00009 -0.00010 -0.00007 -0.00180 -0.00010 -0.00163 -0.00011 -0.00007 -0.00010 -0.00010 0.00001 -0.00001 0.00078 -0.00001 -0.00028 -0.00029 0.00000 -0.00002 0.00078 0.00000 -0.00028 -0.00029 -0.00001 -0.00001 -0.00028 -0.00002 0.00079 -0.00028 0.00001 0.00004 -0.00031 0.00002 0.00075 -0.00029 0.00000 -0.00001 -0.00027 -0.00002 0.00078 -0.00028 0.00002 0.00002 -0.00031 0.00003 0.00075 -0.00029 0.00003 0.00002 -0.00028 0.00003 -0.00032 0.00074 -0.00004 -0.00002 -0.00027 -0.00002 -0.00030 0.00084 0.00002 0.00002 -0.00028 0.00003 0.00074 -0.00032 -0.00003 -0.00003 -0.00027 -0.00003 0.00084 -0.00030 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00084 -0.00001 0.00002 0.00084 -0.00083 -0.00081 0.00001 -0.00001 0.00002 -0.00080 -0.00001 0.00001 -0.00080 0.00081 0.00084 0.00002 0.00000 -0.00002 -0.00084 0.00002 -0.00001 -0.00082 0.00084 0.00081 0.00000 -0.00001 -0.00004 0.00079 -0.00001 -0.00004 0.00079 -0.00083 -0.00086 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 -0.00001 0.00079 -0.00003 0.00000 0.00080 -0.00086 -0.00083 -0.00002 0.00001 0.00003 0.00004 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00091 -0.00002 0.00001 -0.00089 0.00079 0.00082 -0.00008 0.00001 0.00005 -0.00079 0.00000 0.00004 -0.00080 0.00083 0.00087 0.00003 0.00003 0.00007 0.00093 0.00001 0.00005 0.00091 -0.00081 -0.00077 0.00009 0.00005 0.00002 0.00091 0.00002 -0.00001 0.00088 -0.00077 -0.00079 0.00009 0.00000 -0.00003 0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00005 0.00003 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00008 -0.00004 -0.00092 -0.00004 -0.00001 -0.00089 0.00074 0.00078 -0.00010 3.01022 2.97786 2.97829 2.07843 2.97787 2.97828 2.07843 3.01019 2.97788 2.07841 3.00978 2.97734 2.07845 2.97788 2.07841 2.97733 2.07845 2.97901 3.00943 2.07846 3.01145 2.07843 2.97901 2.07846 2.07843 1.57079 1.57072 2.15446 1.88502 2.08340 2.08347 1.57079 1.57072 2.15446 1.88502 2.08340 2.08347 1.57080 1.88464 2.08358 1.57067 2.15468 2.08344 1.57087 1.88539 2.08310 1.57107 2.15431 2.08332 1.57080 1.88464 2.08358 1.57067 2.15468 2.08344 1.57087 1.88539 2.08309 1.57108 2.15431 2.08332 1.88538 1.57092 2.08333 1.57114 2.08312 2.15418 1.88434 1.57052 2.08387 1.57046 2.08356 2.15486 1.57092 1.88537 2.08333 1.57114 2.15418 2.08312 1.57051 1.88435 2.08387 1.57046 2.15486 2.08356 0.00000 1.88502 -2.19907 -1.88502 0.00000 2.19910 2.19906 -2.19910 0.00000 0.00000 -1.57066 2.25575 1.57072 0.00005 -2.45672 -2.25539 2.45713 0.00036 0.00000 1.57111 -2.25513 -1.57077 0.00034 2.45729 2.25537 -2.45670 0.00025 0.00000 1.57066 -2.25575 -1.57071 -0.00005 2.45672 2.25539 -2.45713 -0.00036 0.00000 -1.57112 2.25512 1.57076 -0.00036 -2.45730 -2.25538 2.45669 -0.00025 0.00000 -1.88464 2.19942 1.88464 0.00000 -2.19913 -2.19942 2.19913 0.00000 -0.00043 1.57076 -2.45731 -1.57119 0.00000 2.25511 2.45640 -2.25559 -0.00048 0.00000 1.88539 -2.19867 -1.88539 0.00000 2.19912 2.19867 -2.19913 0.00000 -0.00061 -1.57096 2.45632 1.57035 0.00000 -2.25590 -2.45746 2.25538 -0.00053 -1.57076 0.00044 2.45731 0.00000 1.57120 -2.25511 2.25559 -2.45640 0.00048 1.57097 0.00063 -2.45631 0.00000 -1.57034 2.25591 -2.25538 2.45746 0.00053 0.00064 1.57104 -2.45643 -1.57040 0.00000 2.25572 2.45762 -2.25517 0.00055 0.00000 -1.88537 2.19895 1.88538 0.00000 -2.19885 -2.19896 2.19885 0.00000 0.00000 1.88435 -2.19964 -1.88435 0.00000 2.19920 2.19965 -2.19919 0.00000 -0.00066 -1.57105 2.45642 1.57038 0.00000 -2.25572 -2.45763 2.25517 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000072 0.001036 0.000304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.370858e-06 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 2 3 4 11 5 6 12 5 7 13 6 8 14 9 15 10 16 8 9 17 10 18 10 19 20 1.5938 1.5759 1.5761 1.0999 1.5759 1.5761 1.0999 1.5938 1.5759 1.0999 1.5936 1.5756 1.0999 1.5759 1.0999 1.5756 1.0999 1.5765 1.5935 1.0999 1.5945 1.0999 1.5765 1.0999 1.0999 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-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 = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 7 1 1 1 6 6 8 2 2 2 3 3 9 2 2 2 4 4 10 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 10 6 6 6 8 8 9 1 1 1 1 1 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 3 4 11 4 11 11 5 6 12 6 12 12 5 7 13 7 13 13 6 8 14 8 14 14 3 9 15 9 15 15 4 10 16 10 16 16 8 9 17 9 17 17 7 10 18 10 18 18 7 10 19 10 19 19 8 9 20 9 20 20 89.9994 89.9962 123.3971 108.0043 119.3858 119.3904 89.9993 89.9965 123.3971 108.0038 119.3858 119.3907 90.0007 107.9829 119.3963 89.994 123.4086 119.3886 90.0037 108.0231 119.3705 90.0147 123.39 119.3821 90.0006 107.9828 119.3962 89.9938 123.409 119.3886 90.0036 108.0239 119.3703 90.0148 123.3897 119.3818 108.0225 90.0062 119.3824 90.0179 119.3724 123.3829 107.9673 89.9851 119.4124 89.982 119.3962 123.4164 90.006 108.0226 119.3821 90.0178 123.3832 119.3725 89.9854 107.9668 119.4123 89.9823 123.4161 119.3965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 3 3 3 4 4 4 11 11 11 2 2 2 4 4 4 11 11 11 2 2 2 3 3 3 11 11 11 1 1 1 6 6 6 12 12 12 1 1 1 5 5 5 12 12 12 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 1 1 1 8 8 8 14 14 14 1 1 1 6 6 6 14 14 14 2 2 2 3 3 3 15 15 15 2 2 2 4 4 4 16 16 16 3 3 3 9 9 9 17 17 17 3 3 3 8 8 8 17 17 17 4 4 4 7 7 7 18 18 18 5 5 5 7 7 7 19 19 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 6 12 5 6 12 5 6 12 5 7 13 5 7 13 5 7 13 6 8 14 6 8 14 6 8 14 3 9 15 3 9 15 3 9 15 4 10 16 4 10 16 4 10 16 2 9 15 2 9 15 2 9 15 8 9 17 8 9 17 8 9 17 2 10 16 2 10 16 2 10 16 7 10 18 7 10 18 7 10 18 7 10 19 7 10 19 7 10 19 8 9 20 8 9 20 8 9 20 4 10 18 4 10 18 4 10 18 5 10 19 5 10 19 5 10 19 6 9 20 6 9 20 6 9 20 6 8 20 6 8 20 6 8 0.0 108.0038 -125.9962 -108.0043 -0.0005 125.9995 125.9962 -126.0 0.0 0.0 -89.9939 129.1966 89.9959 0.0019 -140.8075 -129.1766 140.8295 0.02 0.0005 90.0172 -129.1634 -89.9976 0.0191 140.8385 129.177 -140.8064 0.013 0.0 89.9937 -129.197 -89.9961 -0.0024 140.807 129.1766 -140.8297 -0.0204 0.0005 -90.0162 129.1639 89.9987 -0.0181 -140.8379 -129.1762 140.8071 -0.0128 0.0 -107.9828 126.0163 107.9829 0.0001 -126.0009 -126.0163 126.0009 0.0 -0.0222 89.9987 -140.8389 -90.021 -0.0001 129.1623 140.7908 -129.1883 -0.0259 -0.0005 108.0234 -125.9766 -108.0236 0.0003 126.0004 125.9759 -126.0001 -0.0001 -0.0327 -90.009 140.7887 89.9759 -0.0003 -129.2026 -140.8468 129.1769 -0.0254 -89.9987 0.0219 140.8388 -0.0001 90.0206 -129.1626 129.1885 -140.7909 0.0259 90.0082 0.0316 -140.7897 -0.0003 -89.977 129.2017 -129.1772 140.8462 0.0249 0.0339 90.0125 -140.795 -89.9784 0.0001 129.1927 140.8553 -129.1662 0.0264 0.0001 -108.0226 125.9902 108.0225 -0.0001 -125.9873 -125.9903 125.987 -0.0002 0.0003 107.9672 -126.0277 -107.967 -0.0001 126.005 126.0284 -126.0047 0.0004 -0.0331 -90.012 140.7955 89.979 0.0001 -129.1925 -140.8544 129.1667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.107 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6,7,8,9,10)/rA:20CCCCCCCCCCHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5s7;s6s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.538200 0.000000 1.538752 2.175682 0.000000 1.538857 2.175728 2.489876 0.000000 2.175696 1.538825 1.538000 2.926653 0.000000 2.175789 1.538818 2.926568 1.538100 2.489864 0.000000 2.489657 2.926492 1.538640 2.489803 2.175573 2.926502 0.000000 2.489850 2.926656 2.489833 1.538858 2.926649 2.175712 1.538810 0.000000 2.926572 2.489774 2.175589 2.926657 1.538731 2.489803 1.538100 2.175782 0.000000 2.926548 2.489808 2.926457 2.175624 2.489833 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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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17431 0.81401 0.73107 0.56252 0.84728 0.90989 0.87169 0.03918 0.21909 0.11330 1.17431 0.81401 0.73106 0.56254 0.84727 0.90988 0.87168 0.03920 0.21912 0.11329 1.17431 0.81401 0.73107 0.56240 0.90847 0.84879 0.87177 0.21501 0.04332 0.11327 1.17431 0.81401 0.73108 0.56256 0.89936 0.85778 0.87170 0.18886 0.06941 0.11323 1.17431 0.81401 0.73107 0.56248 0.90846 0.84875 0.87173 0.21498 0.04334 0.11321 1.17431 0.81401 0.73109 0.56245 0.89938 0.85782 0.87174 0.18891 0.06932 0.11331 1.17431 0.81401 0.73106 0.56247 0.86158 0.89563 0.87172 0.08029 0.17806 0.11328 1.17431 0.81401 0.73106 0.56248 0.87627 0.88095 0.87177 0.12246 0.13587 0.11321 1.17431 0.81401 0.73106 0.56253 0.86158 0.89559 0.87171 0.08027 0.17798 0.11324 1.17431 0.81401 0.73106 0.56252 0.87624 0.88095 0.87175 0.12245 0.13585 0.11323 0.52366 0.19400 0.52366 0.19402 0.52368 0.19392 0.52366 0.19403 0.52366 0.19398 0.52368 0.19393 0.52366 0.19398 0.52371 0.19383 0.52363 0.19406 0.52365 0.19402 -0.0002 -0.0003 0.0002 0.0004 -56.0547 -56.0557 -60.3120 0.0008 0.0007 -0.0005 1.4194 1.4184 -2.8379 0.0008 0.0007 -0.0005 -0.0010 -0.0006 0.0015 -0.0004 -0.0012 0.0002 0.0007 0.0008 0.0007 0.0012 -417.5125 -417.4894 -326.4161 0.0019 -0.0028 0.0038 -0.0007 0.0042 -0.0022 -139.1690 -118.6302 -118.6288 -0.0002 -0.0024 0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6,7,8,9,10)/rA:20CCCCCCCCCCHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5s7;s6s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.593842 0.000000 1.575863 2.241344 0.000000 1.576081 2.241436 2.550046 0.000000 2.241344 1.575865 1.593806 3.007106 0.000000 2.241439 1.576079 3.007100 1.593642 2.550038 0.000000 2.549525 3.006631 1.575865 2.549533 2.241215 3.006574 0.000000 2.550127 3.007404 2.550649 1.575588 3.007838 2.241308 1.576462 0.000000 3.006631 2.549530 2.241215 3.006581 1.575872 2.549520 1.593471 2.241864 0.000000 3.007403 2.550135 3.007834 2.241307 2.550656 1.575583 2.241859 1.594453 1.576460 0.000000 1.099910 2.383289 2.322536 2.322786 3.140755 3.140870 3.487613 3.488033 4.078319 4.079017 0.000000 2.383288 1.099910 3.140754 3.140862 2.322538 2.322787 4.078318 4.079019 3.487619 3.488044 2.804709 0.000000 2.322648 3.140936 1.099902 3.488059 2.383372 4.078815 2.322563 3.488509 3.140709 4.079485 2.655460 3.862483 0.000000 2.322571 3.140686 3.488025 1.099924 4.078700 2.383040 3.487757 2.322255 4.078355 3.140726 2.655333 3.862119 4.296640 0.000000 3.140938 2.322649 2.383376 4.078819 1.099901 3.488049 3.140710 4.079489 2.322569 3.488514 3.862486 2.655461 2.805038 5.131005 0.000000 3.140693 2.322569 4.078696 2.383037 3.488015 1.099925 4.078348 3.140728 3.487741 2.322247 3.862133 2.655333 5.131002 2.804292 4.296625 0.000000 3.487646 4.078316 2.322511 3.487647 3.140532 4.078237 1.099926 2.322942 2.382806 3.141134 4.296384 5.130601 2.655283 4.296564 3.862071 5.130623 0.000000 3.488151 4.079150 3.488532 2.322590 4.079464 3.141033 2.323202 1.099913 3.141410 2.384062 4.296641 5.131378 4.296936 2.655405 5.131714 3.862622 2.655846 0.000000 4.078316 3.487648 3.140533 4.078244 2.322514 3.487631 2.382809 3.141142 1.099925 2.322940 5.130601 4.296388 3.862070 5.130630 2.655286 4.296542 2.803903 3.862788 0.000000 4.079146 3.488161 4.079459 3.141025 3.488542 2.322583 3.141405 2.384057 2.323203 1.099912 5.131374 4.296656 5.131710 3.862611 4.296948 2.655393 3.862778 2.805935 2.655850 0.000000 2.2018262 2.2008941 1.8921681 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3221 LenP2D= 12395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.35D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.188662163626 -386.222703608138 -0.034041444512 -386.351881656619 -0.129178048480 -386.352632224848 -0.000750568229 -386.352654801299 -0.000022576451 -386.352612513706 0.000042287593 -386.352612925959 -0.000000412252 -386.352612910945 0.000000015014 -386.352612942602 -0.000000031657 -386.352612942737 -0.000000000136 -386.352612942739 -0.000000000002 -386.352612942747 -0.000000000007 -386.352612943 12 3.855752920989e+02 -1.993265995798e+03 6.736612061008e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27426224. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.24473877e-05 -1.19038630e-04 6.95398657e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002368961 0.019576262 0.022343059 0.002433866 0.019558876 -0.022363067 0.019419997 0.003842806 0.022437719 -0.017796514 0.008079996 0.022299966 0.019418259 0.003825571 -0.022432603 -0.017774886 0.008105530 -0.022266029 0.009739320 -0.017174210 0.022261079 -0.013717467 -0.014260055 0.022655028 0.009747757 -0.017149510 -0.022230999 -0.013793094 -0.014392702 -0.022767363 0.000395553 0.003097277 0.010451767 0.000392084 0.003091420 -0.010448699 0.003082160 0.000593970 0.010455472 -0.002830460 0.001327783 0.010443321 0.003063018 0.000594087 -0.010451844 -0.002859274 0.001336834 -0.010456517 0.001519760 -0.002734837 0.010448676 -0.002180079 -0.002342327 0.010481698 0.001491643 -0.002699811 -0.010429152 -0.002120601 -0.002276961 -0.010431514 0.022767363 0.012976171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -386.375110826431 -386.375156077359 -0.000045250928 -386.375156867007 -0.000000789648 -386.375157120107 -0.000000253100 -386.375157173957 -0.000000053850 -386.375157173992 -0.000000000035 -386.375157173987 0.000000000005 -386.375157174 7 3.844246586576e+02 -1.964762647581e+03 6.601795165820e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27422494. IVT= 63230 IEndB= 63230 NGot= 402653184 MDV= 376232525 LenX= 376232525 LenY= 376217684 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O 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 -9.891552 -9.891522 -9.891513 -9.891500 -9.891468 -9.891445 -9.891434 -9.891423 -9.891393 -9.891381 -0.841252 -0.709709 -0.709546 -0.636329 -0.535828 -0.535685 -0.535192 -0.535155 -0.476544 -0.420682 -0.420655 -0.399403 -0.399294 -0.378485 -0.365312 -0.358885 -0.358834 -0.255031 -0.254892 -0.252763 -0.252530 -0.237024 -0.236961 -0.214670 -0.214616 0.017400 0.064011 0.064157 0.091149 0.102798 0.102993 0.104026 0.104062 0.160854 0.160880 0.162911 0.162976 0.169546 0.169614 0.186208 0.235344 0.235424 0.239619 0.251217 0.251265 0.268212 0.272945 0.273094 0.297690 0.297739 0.307729 0.321004 0.321104 0.329083 0.329127 0.338892 0.338950 0.351026 0.352454 0.377899 0.377942 0.416304 0.416452 0.489775 0.489916 0.503991 0.504150 0.525891 0.525915 0.529428 0.534295 0.534349 0.535272 0.535384 0.547192 0.608999 0.673640 0.673733 0.696295 0.696342 0.830514 0.944961 1.063832 1.063844 1.087753 1.087826 1.098497 1.098580 1.098839 1.098885 1.137975 1.174501 1.275781 1.275830 1.295669 1.295794 1.297504 1.297608 1.531110 1.531206 22.415861 22.530379 22.623994 22.624065 22.643444 22.643662 22.655986 22.656104 22.710351 22.710502 15.958593 15.960577 15.957545 15.959149 15.958224 15.957616 15.958419 15.958351 15.956032 15.955959 1.209677 1.417703 1.417519 1.418990 1.466985 1.466600 1.390155 1.390056 0.879674 1.357097 1.357049 1.026122 1.026243 1.029776 1.058134 1.164151 1.164119 1.316489 1.316572 1.429968 1.430258 1.430607 1.430578 1.518680 1.518662 1.218946 1.314335 1.313648 1.021849 1.424814 1.423828 1.188960 1.188639 1.198756 1.198549 1.374981 1.375252 1.275395 1.275410 1.450758 1.778947 1.778853 1.755186 1.637139 1.637205 1.138426 1.686078 1.685778 1.350081 1.349807 1.659086 1.344319 1.343729 1.233225 1.233362 1.192020 1.191866 1.391219 1.976897 1.524392 1.524867 2.064772 2.065671 3.159110 3.159000 2.116817 2.118230 1.787790 1.788239 1.584353 1.841706 1.842253 1.753708 1.754612 1.948291 2.066105 2.301054 2.301938 1.613342 1.613617 2.937982 2.912073 3.237825 3.237840 3.211159 3.211274 3.238639 3.241608 2.846614 2.827927 2.919935 2.756297 2.649380 2.649474 2.622597 2.622747 3.068764 3.068958 2.878567 2.878700 57.438241 57.413249 57.395989 57.395989 57.401287 57.401299 57.427473 57.427483 57.346588 57.346594 3.844246586576D+02 PT318.700S 2017-07-12T16:22:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H H H -0.282335 -0.282381 -0.282410 -0.282305 -0.282335 -0.282342 -0.282423 -0.282400 -0.282280 -0.282361 0.282336 0.282318 0.282400 0.282308 0.282360 0.282387 0.282360 0.282461 0.282310 0.282334 0.00000 -9.89144 -9.89143 -9.89142 -9.89139 -9.89138 -0.84125 -0.70971 -0.70955 -0.63633 -0.53583 -0.53569 -0.53519 -0.53516 -0.47654 -0.42068 -0.42065 -0.39940 -0.39929 -0.37848 -0.36531 -0.35889 -0.35883 -0.25503 -0.25489 -0.25276 -0.25253 -0.23702 -0.23696 -0.21467 -0.21462 0.01740 0.06401 0.06416 0.09115 0.10280 0.10299 0.10403 0.10406 0.16085 0.16088 0.16291 0.16298 0.16955 0.16961 0.18621 0.23534 0.23542 0.23962 0.25122 0.25126 0.26821 0.27294 0.27309 0.29769 0.29774 0.30773 0.32100 0.32110 0.32908 0.32913 0.33889 0.33895 0.35103 0.35245 0.37790 0.37794 0.41630 0.41645 0.48978 0.48992 0.50399 0.50415 0.52589 0.52592 0.52943 0.53430 0.53435 0.53527 0.53538 0.54719 0.60900 0.67364 0.67373 0.69629 0.69634 0.83051 0.94496 1.06383 1.06384 1.08775 1.08783 1.09850 1.09858 1.09884 1.09888 1.13798 1.17450 1.27578 1.27583 1.29567 1.29579 1.29750 1.29761 1.53111 1.53121 22.41586 22.53038 22.62399 22.62406 22.64344 22.64366 22.65599 22.65610 22.71035 22.71050 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 O|O|O|O|O|O|O|O|O|O|O|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 -9.89155 -9.89152 -9.89151 -9.89150 -9.89147 -9.89144 -9.89143 -9.89142 -9.89139 -9.89138 -0.84125 -0.70971 -0.70955 -0.63633 -0.53583 -0.53569 -0.53519 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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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.17444 0.81405 0.73200 0.58001 0.83209 0.89046 0.85092 0.05143 0.19526 0.13784 1.17444 0.81405 0.73200 0.58001 0.83209 0.89045 0.85092 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-0.258525 -0.258438 -0.258524 -0.258441 0.258477 0.258476 0.258495 0.258515 0.258495 0.258515 0.258488 0.258392 0.258489 0.258393 0.00000 9.00407144e-06 8.52980133e-05 -7.58841058e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0002 0.0000 0.0002 -57.2015 -57.2046 -58.3248 0.0008 0.0001 0.0000 0.3755 0.3723 -0.7478 0.0008 0.0001 0.0000 0.0069 0.0062 0.0000 0.0004 -0.0005 0.0000 -0.0008 0.0011 0.0000 -0.0001 -440.3965 -440.2161 -348.0232 -0.0437 -0.0091 -0.0452 0.0023 -0.0013 0.0003 -146.7646 -119.7732 -119.7540 0.0009 -0.0031 -0.0004 0 -386.3751572 7.509E-9 1.967E-4 0.2791487,0.2768207,-0.5559694,0.0006285,0.0000917,-0.0000232 C01 [X(C10H10)] 0.000009 0.0000853 -0.0000008 @ 0.000001276 0.000000750 -0.000473615 0.000003008 -0.000001352 0.000472512 0.000001611 -0.000000629 -0.000462763 0.000010685 -0.000007731 -0.000496527 -0.000000950 -0.000002168 0.000462640 0.000006695 -0.000004421 0.000498113 -0.000000331 0.000009052 -0.000504700 -0.000013253 -0.000002236 -0.000451449 0.000000745 0.000010367 0.000505034 -0.000012169 -0.000001916 0.000451045 -0.000004655 -0.000054039 0.000014034 -0.000005021 -0.000054088 -0.000014249 -0.000053534 -0.000013136 0.000014396 0.000050504 -0.000019360 0.000013214 -0.000053079 -0.000013380 -0.000014180 0.000050777 -0.000019297 -0.000012941 -0.000030555 0.000044427 0.000012716 0.000039237 0.000042808 0.000017110 -0.000030242 0.000043909 -0.000012428 0.000039252 0.000042439 -0.000017964 120.107 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6,7,8,9,10)/rA:20CCCCCCCCCCHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5s7;s6s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000138295 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6,7,8,9,10)/rA:20CCCCCCCCCCHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5s7;s6s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1150.inp" -scrdir="/scratch/" chk=000138295-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 000138295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000784 0.000233 0.001964 0.000873 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -3.914942e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.7833019307 120 280 120 35 35 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6,7,8,9,10)/rA:20CCCCCCCCCCHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5s7;s6s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.593842 0.000000 1.575863 2.241343 0.000000 1.576080 2.241436 2.550046 0.000000 2.241344 1.575865 1.593806 3.007106 0.000000 2.241439 1.576079 3.007101 1.593643 2.550038 0.000000 2.549525 3.006631 1.575866 2.549533 2.241215 3.006575 0.000000 2.550126 3.007404 2.550649 1.575588 3.007837 2.241308 1.576461 0.000000 3.006631 2.549530 2.241215 3.006581 1.575871 2.549521 1.593471 2.241864 0.000000 3.007402 2.550136 3.007834 2.241307 2.550655 1.575584 2.241859 1.594453 1.576460 0.000000 1.099910 2.383288 2.322536 2.322786 3.140755 3.140870 3.487613 3.488033 4.078320 4.079018 0.000000 2.383288 1.099909 3.140753 3.140862 2.322537 2.322787 4.078318 4.079018 3.487618 3.488044 2.804708 0.000000 2.322649 3.140936 1.099902 3.488060 2.383373 4.078816 2.322564 3.488509 3.140710 4.079486 2.655460 3.862482 0.000000 2.322571 3.140686 3.488024 1.099924 4.078700 2.383040 3.487757 2.322255 4.078354 3.140726 2.655333 3.862119 4.296639 0.000000 3.140938 2.322649 2.383375 4.078819 1.099901 3.488049 3.140710 4.079489 2.322568 3.488515 3.862485 2.655460 2.805038 5.131004 0.000000 3.140693 2.322568 4.078696 2.383038 3.488014 1.099924 4.078349 3.140728 3.487741 2.322248 3.862133 2.655333 5.131002 2.804293 4.296624 0.000000 3.487646 4.078317 2.322512 3.487648 3.140532 4.078239 1.099926 2.322942 2.382807 3.141134 4.296385 5.130601 2.655283 4.296564 3.862071 5.130624 0.000000 3.488150 4.079150 3.488532 2.322589 4.079463 3.141034 2.323201 1.099913 3.141410 2.384062 4.296642 5.131378 4.296937 2.655405 5.131714 3.862623 2.655846 0.000000 4.078315 3.487648 3.140532 4.078244 2.322513 3.487632 2.382809 3.141142 1.099925 2.322940 5.130601 4.296387 3.862070 5.130630 2.655285 4.296542 2.803903 3.862789 0.000000 4.079146 3.488160 4.079459 3.141025 3.488541 2.322583 3.141406 2.384058 2.323203 1.099911 5.131374 4.296655 5.131710 3.862611 4.296947 2.655393 3.862779 2.805936 2.655850 0.000000 C10H10 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 0 120.107 AuxInfo=1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2,3,4,5,6,7,8,9,10)/rA:20CCCCCCCCCCHHHHHHHHHH/rB:s1;s1;s1;s2s3;s2s4;s3;s4s7;s5s7;s6s8s9;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.2018258 2.2008940 1.8921682 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= 3240 NPrTT= 16530 LenC2= 3221 LenP2D= 12395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.35D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -386.238850808161 -386.269175727850 -0.030324919689 -386.374545505389 -0.105369777539 -386.375232951517 -0.000687446128 -386.375256971827 -0.000024020310 -386.375155129297 0.000101842530 -386.375155499503 -0.000000370206 -386.375155479568 0.000000019935 -386.375155531838 -0.000000052270 -386.375155531994 -0.000000000156 -386.375155532047 -0.000000000053 -386.375155532048 0.000000000000 -386.375155532 12 3.844246654894e+02 -1.964762634307e+03 6.601795113549e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27422694. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27424692. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.72D-15 1.59D-09 XBig12= 8.31D+01 3.56D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.72D-15 1.59D-09 XBig12= 7.53D+00 4.89D-01. 60 vectors produced by pass 2 Test12= 4.72D-15 1.59D-09 XBig12= 3.45D-02 5.83D-02. 60 vectors produced by pass 3 Test12= 4.72D-15 1.59D-09 XBig12= 6.28D-06 1.02D-03. 36 vectors produced by pass 4 Test12= 4.72D-15 1.59D-09 XBig12= 4.76D-09 1.33D-05. 3 vectors produced by pass 5 Test12= 4.72D-15 1.59D-09 XBig12= 1.02D-12 2.25D-07. 1 vectors produced by pass 6 Test12= 4.72D-15 1.59D-09 XBig12= 4.83D-16 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.794 0.002 84.768 0.000 0.000 82.428 140.762 0.002 140.679 -0.001 0.000 145.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620.500S 2017-07-12T16:25:27.000+02:00 -9.89155 -9.89152 -9.89151 -9.89150 -9.89147 -9.89144 -9.89143 -9.89142 -9.89139 -9.89138 -0.84125 -0.70971 -0.70954 -0.63633 -0.53583 -0.53569 -0.53519 -0.53515 -0.47654 -0.42068 -0.42066 -0.39940 -0.39930 -0.37848 -0.36531 -0.35889 -0.35883 -0.25503 -0.25489 -0.25276 -0.25253 -0.23702 -0.23696 -0.21467 -0.21462 0.01740 0.06402 0.06415 0.09115 0.10279 0.10300 0.10403 0.10406 0.16086 0.16088 0.16291 0.16298 0.16954 0.16962 0.18621 0.23535 0.23542 0.23962 0.25122 0.25126 0.26821 0.27295 0.27309 0.29770 0.29774 0.30773 0.32100 0.32111 0.32908 0.32913 0.33891 0.33894 0.35103 0.35245 0.37789 0.37795 0.41629 0.41647 0.48978 0.48991 0.50399 0.50415 0.52590 0.52591 0.52943 0.53430 0.53435 0.53527 0.53538 0.54719 0.60900 0.67365 0.67373 0.69629 0.69634 0.83051 0.94496 1.06384 1.06384 1.08776 1.08782 1.09850 1.09858 1.09884 1.09888 1.13798 1.17450 1.27577 1.27584 1.29568 1.29578 1.29751 1.29761 1.53112 1.53119 22.41586 22.53038 22.62400 22.62406 22.64344 22.64366 22.65599 22.65611 22.71035 22.71050 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 C C C C C C C C C C H H H H H H H H H H -0.258511 -0.258515 -0.258480 -0.258445 -0.258480 -0.258442 -0.258510 -0.258418 -0.258510 -0.258422 0.258483 0.258483 0.258494 0.258508 0.258495 0.258508 0.258482 0.258398 0.258482 0.258399 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C -0.000029 -0.000031 0.000015 0.000063 0.000015 0.000067 -0.000029 -0.000020 -0.000028 -0.000022 0.00000 -5.49943195e-05 1.48074077e-04 1.40353828e-06 8.47940127e+01 1.87393806e-03 8.47680725e+01 1.95894089e-04 1.62207603e-04 8.24279305e+01 -12.1524 -0.0007 -0.0004 0.0004 8.5662 28.7694 548.0094 549.6434 612.2586 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 548.0071 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