Gaussian 09 GINC-KIMIK2063 CBGUSER 000154431 EM64L-G09RevD.01 1-Sep-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 286.2194999999998 0 1 AuxInfo=1/0/N:21,14,18,9,19,17,22,15,16,23,13,12,10,8,6,5,11,20,7,4,3,1,2/E:(22,23)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s4;s6;s6;s7;s7;s8s10;s9;s5;s11s15;s8;s10;s12s17;s3s11;s14s18;s12;s20s22;s9;s9;s13;s14;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31941.inp" -scrdir="/scratch/" chk=000154431.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 000154431 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 20 21 22 22 23 3 3 20 5 7 8 6 15 9 10 11 12 13 17 14 24 25 13 18 16 20 19 22 26 21 27 28 16 29 30 19 31 21 32 33 23 34 23 35 36 1.2518 1.2519 1.4261 1.4198 1.4222 1.4142 1.4246 1.4112 1.5191 1.4109 1.4124 1.4159 1.3986 1.4012 1.534 1.0977 1.0951 1.3976 1.4674 1.3957 1.4028 1.3984 1.4025 1.0898 1.4945 1.0973 1.0962 1.3969 1.0878 1.0752 1.3939 1.0884 1.3378 1.0848 1.088 1.3927 1.0857 1.3927 1.0881 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 7 4 4 6 5 5 9 4 4 11 4 4 13 6 6 6 14 14 24 6 6 13 7 7 16 7 7 19 8 8 10 9 9 9 21 21 27 5 5 16 11 11 15 8 8 19 10 10 21 12 12 17 3 3 11 14 14 18 12 12 23 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 20 20 7 8 8 6 15 15 9 10 10 11 12 12 13 17 17 14 24 25 24 25 25 13 18 18 16 20 20 19 22 22 10 26 26 21 27 28 27 28 28 16 29 29 15 30 30 19 31 31 21 32 32 17 33 33 11 23 23 18 34 34 23 35 35 22 36 36 122.5254 118.7322 118.7424 120.7024 120.2906 119.0059 119.0168 117.3535 123.6287 121.8123 119.9225 118.1473 120.1842 120.4146 119.401 119.6927 119.8011 120.5052 114.3879 107.583 110.9837 109.3183 106.7287 107.6513 120.1137 120.9195 118.962 119.0476 119.7433 121.2086 119.2981 119.6613 121.0404 120.9265 119.5252 119.5482 113.4771 109.8449 108.8239 108.0346 109.7512 106.689 122.0101 120.8514 117.1378 120.6931 130.0761 109.2292 120.91 120.5782 118.5118 120.6551 118.8794 120.4357 120.5673 120.6915 118.7408 122.2352 117.1964 120.5684 122.2711 118.1541 119.5519 120.5797 120.5934 118.8268 120.0456 122.6797 117.2746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 7 7 8 8 5 5 8 8 5 5 7 7 4 4 15 15 4 4 6 6 5 5 5 10 10 10 5 5 9 9 4 4 12 12 4 4 11 11 4 4 17 17 4 4 13 13 6 6 6 24 24 24 25 25 25 6 6 18 18 6 6 13 13 7 7 20 20 7 7 16 16 7 7 22 22 7 7 19 19 9 9 27 27 28 28 5 5 29 29 8 8 31 31 10 10 32 32 3 3 11 11 12 12 35 35 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 20 20 20 20 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 15 15 15 15 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 14 13 13 13 13 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 21 21 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 23 11 23 11 23 6 15 6 15 11 12 11 12 13 17 13 17 9 10 9 10 16 29 16 29 14 24 25 14 24 25 13 18 13 18 16 20 16 20 19 22 19 22 10 26 10 26 19 31 19 31 21 27 28 21 27 28 21 27 28 8 26 8 26 21 32 21 32 15 30 15 30 3 23 3 23 17 33 17 33 23 35 23 35 18 34 18 34 18 34 11 30 11 30 12 33 12 33 14 34 14 34 22 36 22 36 20 36 20 36 179.9979 -0.0006 -0.0199 179.9816 179.3155 -1.0366 -1.071 178.5769 0.3901 -179.7593 -179.2282 0.6224 -0.5086 179.8609 179.1113 -0.5191 178.2049 2.2242 -1.4195 -177.4002 1.0153 -178.6582 -179.3545 0.972 157.9258 -80.4263 37.104 -26.0248 95.623 -146.8467 -1.8118 177.385 -177.9383 1.2584 0.3266 -179.9022 -179.5256 0.2456 -0.279 179.8501 179.5729 -0.2981 0.9566 -179.1913 -179.4156 0.4365 0.076 -179.9558 -179.5513 0.4168 36.4601 -84.5773 158.9615 -84.2305 154.732 38.2709 159.6096 38.5722 -77.889 0.2074 -179.6447 -179.005 1.1429 13.342 -168.6337 -167.4521 10.5722 -0.3635 179.1324 179.8687 -0.6354 179.9592 -0.0423 -0.2746 179.7238 -0.1734 -179.935 179.6957 -0.0659 0.1486 -179.9466 -179.7201 0.1847 -24.3262 157.425 97.7233 -80.5255 -146.3131 35.4381 -0.3262 -179.9176 179.3589 -0.2326 0.2775 -179.9563 -179.6913 0.0749 -0.6751 177.55 -178.6687 -0.4435 179.8882 -0.0211 -0.1104 179.9803 0.0566 179.9707 -179.8499 0.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11809 LenP2D= 38645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.05D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01177 0.01267 0.01347 0.01566 0.01712 0.01851 0.01857 0.01874 0.01895 0.01900 0.01948 0.01974 0.02015 0.02025 0.02032 0.02045 0.02072 0.02089 0.02111 0.02114 0.02116 0.02120 0.02138 0.02143 0.02149 0.02186 0.02205 0.03663 0.04080 0.05520 0.05959 0.08882 0.09265 0.09343 0.09505 0.11977 0.12819 0.15924 0.15986 0.15998 0.16000 0.16002 0.16005 0.16013 0.16051 0.20252 0.21430 0.22397 0.22593 0.22694 0.23443 0.23911 0.24231 0.24538 0.24596 0.24869 0.24967 0.24992 0.25218 0.26621 0.28010 0.29707 0.31633 0.33001 0.33931 0.33979 0.34099 0.34222 0.34830 0.34993 0.35026 0.35047 0.35074 0.35082 0.35201 0.35326 0.35411 0.36200 0.36623 0.38224 0.39797 0.39928 0.41489 0.41718 0.41889 0.42107 0.42731 0.43793 0.44206 0.44600 0.44742 0.44986 0.45254 0.45594 0.46050 0.46407 0.49407 0.55710 0.73244 0.79088 0.82882 RFO step: Lambda=-1.33477573D-07. 1 2 0.00055058 0.00000023 0.00000050 0.00000047 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 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 2.45190 2.45102 2.79797 2.73231 2.72357 2.72653 2.70061 2.72762 2.88377 2.70291 2.74627 2.73241 2.67707 2.72656 2.92720 2.10059 2.08433 2.67011 2.78547 2.73602 2.71639 2.72518 2.68865 2.07361 2.86547 2.10076 2.08957 2.61609 2.06706 2.05698 2.61288 2.07136 2.57568 2.07319 2.07026 2.68150 2.07248 2.63849 2.06964 2.06362 2.12822 2.05733 2.09764 2.11046 2.08009 2.09260 2.10112 2.04113 2.14090 2.14428 2.08628 2.05037 2.10319 2.07725 2.10275 2.08063 2.08630 2.11625 1.97755 1.88113 1.94661 1.89432 1.90307 1.85643 2.09270 2.09305 2.09744 2.04846 2.04564 2.18908 2.09187 2.08400 2.10731 2.12545 2.07737 2.08033 1.95079 1.91913 1.90909 1.89856 1.93188 1.85179 2.14277 2.08192 2.05849 2.12030 2.06609 2.09680 2.10842 2.06951 2.10526 2.12365 2.05247 2.10607 2.10988 2.06609 2.10721 2.15792 2.00204 2.12322 2.10338 2.07343 2.10508 2.10795 2.08203 2.09320 2.10280 2.06009 2.12029 3.13576 -0.00528 -0.00667 3.13549 3.14018 -0.01132 -0.01060 3.12108 0.00347 -3.14051 -3.12886 0.01035 0.00016 -3.13984 3.13266 -0.00734 3.07741 0.00998 -0.05369 -3.12112 0.01044 -3.12820 -3.14130 0.00325 2.63146 -1.55541 0.47616 -0.58286 1.51346 -2.73816 0.00113 -3.14075 -3.07025 0.07106 0.00570 -3.13898 -3.13347 0.00503 -0.00556 3.13842 3.13365 -0.00556 0.01114 -3.13934 -3.13208 0.00063 -0.00072 -3.13995 -3.14069 0.00327 0.78281 -1.32765 2.92856 -1.30598 2.86675 0.83977 2.96182 0.85137 -1.17561 -0.01188 3.13861 3.13000 -0.00270 0.24528 -2.94414 -2.89659 0.19717 -0.00684 3.13630 3.13812 -0.00192 3.14087 -0.00132 -0.00409 3.13690 -0.00246 3.14112 3.13672 -0.00289 0.00223 -3.14032 -3.13696 0.00368 -0.51312 2.68291 1.60925 -1.47791 -2.64586 0.55016 -0.00137 3.13865 3.13731 -0.00586 0.00563 -3.13799 -3.13838 0.00119 0.00005 3.08621 -3.09227 -0.00610 3.13910 -0.00067 -0.00195 3.14147 0.00150 3.14121 -3.13913 0.00058 0.00009 0.00002 0.00004 0.00004 -0.00005 0.00001 0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00005 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00010 0.00004 -0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00013 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 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0.00005 -0.00005 -0.00006 -0.00008 0.00004 -0.00011 0.00000 0.00004 0.00002 0.00008 0.00005 -0.00049 -0.00064 -0.00066 -0.00082 -0.00050 -0.00065 -0.00010 -0.00013 -0.00007 -0.00009 0.00008 -0.00003 0.00013 0.00001 0.00009 0.00025 0.00000 0.00016 -0.00006 0.00001 -0.00004 0.00003 -0.00001 -0.00008 0.00002 -0.00006 0.00014 0.00003 0.00012 0.00016 -0.00011 0.00004 0.00010 -0.00005 0.00006 -0.00002 0.00000 0.00018 -0.00005 -0.00003 0.00010 -0.00001 -0.00007 -0.00007 -0.00001 -0.00028 0.00013 -0.00004 -0.00011 0.00001 0.00006 -0.00004 -0.00004 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00029 -0.00002 0.00007 0.00001 0.00002 0.00002 -0.00014 0.00013 0.00005 -0.00006 0.00001 -0.00001 -0.00012 0.00013 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00022 0.00036 -0.00014 -0.00004 0.00001 0.00006 0.00003 -0.00007 0.00004 0.00003 -0.00010 0.00007 -0.00007 -0.00003 0.00010 0.00005 -0.00007 0.00002 -0.00023 -0.00018 0.00017 0.00013 -0.00004 0.00017 0.00003 0.00017 -0.00020 0.00004 -0.00005 0.00002 0.00003 -0.00001 -0.00002 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00001 -0.00011 -0.00001 0.00011 -0.00006 0.00008 -0.00001 0.00002 0.00006 -0.00009 -0.00001 0.00011 -0.00011 -0.00107 -0.00105 -0.00069 -0.00067 -0.00001 -0.00021 -0.00005 -0.00025 0.00010 0.00006 0.00013 0.00010 -0.00017 -0.00006 -0.00020 -0.00010 0.00019 0.00034 0.00041 0.00056 0.00021 0.00016 0.00000 -0.00004 -0.00013 -0.00006 0.00014 -0.00027 -0.00021 0.00000 -0.00042 -0.00055 -0.00028 -0.00041 0.00004 -0.00006 0.00007 -0.00003 -0.00002 0.00001 -0.00005 -0.00002 0.00009 0.00020 -0.00002 0.00010 0.00001 -0.00002 0.00011 0.00009 0.00081 0.00092 0.00072 0.00052 0.00063 0.00043 0.00047 0.00058 0.00038 0.00021 0.00010 0.00034 0.00023 0.00055 0.00075 0.00042 0.00062 -0.00005 -0.00001 0.00006 0.00010 0.00007 0.00005 -0.00003 -0.00006 -0.00007 0.00002 -0.00010 0.00000 0.00005 0.00004 0.00008 0.00007 -0.00078 -0.00107 -0.00107 -0.00135 -0.00081 -0.00110 -0.00008 -0.00012 -0.00003 -0.00007 0.00008 -0.00002 0.00011 0.00001 0.00011 0.00040 -0.00010 0.00019 -0.00005 0.00001 -0.00003 0.00003 -0.00003 -0.00009 -0.00002 -0.00008 2.45204 2.45105 2.79810 2.73247 2.72346 2.72657 2.70071 2.72757 2.88383 2.70289 2.74627 2.73258 2.67701 2.72653 2.92730 2.10058 2.08426 2.67004 2.78546 2.73574 2.71652 2.72514 2.68854 2.07363 2.86553 2.10073 2.08953 2.61612 2.06704 2.05698 2.61286 2.07136 2.57566 2.07319 2.07026 2.68121 2.07246 2.63856 2.06965 2.06364 2.12824 2.05718 2.09777 2.11050 2.08003 2.09261 2.10111 2.04101 2.14102 2.14428 2.08625 2.05038 2.10317 2.07727 2.10274 2.08065 2.08627 2.11626 1.97733 1.88149 1.94647 1.89428 1.90307 1.85649 2.09273 2.09297 2.09749 2.04848 2.04554 2.18916 2.09180 2.08397 2.10741 2.12550 2.07730 2.08035 1.95056 1.91895 1.90927 1.89869 1.93183 1.85196 2.14281 2.08209 2.05829 2.12034 2.06604 2.09681 2.10845 2.06950 2.10523 2.12360 2.05251 2.10608 2.10991 2.06606 2.10722 2.15781 2.00204 2.12333 2.10332 2.07351 2.10507 2.10798 2.08209 2.09312 2.10279 2.06021 2.12019 3.13469 -0.00632 -0.00736 3.13482 3.14017 -0.01153 -0.01065 3.12084 0.00357 -3.14044 -3.12873 0.01045 0.00000 -3.13990 3.13246 -0.00744 3.07761 0.01032 -0.05328 -3.12057 0.01065 -3.12803 -3.14130 0.00320 2.63134 -1.55547 0.47630 -0.58313 1.51325 -2.73816 0.00071 -3.14130 -3.07053 0.07064 0.00574 -3.13904 -3.13340 0.00501 -0.00558 3.13843 3.13360 -0.00558 0.01122 -3.13914 -3.13209 0.00073 -0.00071 -3.13997 -3.14057 0.00335 0.78362 -1.32672 2.92928 -1.30546 2.86738 0.84020 2.96230 0.85195 -1.17523 -0.01167 3.13871 3.13034 -0.00247 0.24584 -2.94338 -2.89617 0.19779 -0.00689 3.13629 3.13818 -0.00182 3.14094 -0.00127 -0.00413 3.13685 -0.00253 3.14114 3.13662 -0.00290 0.00228 -3.14028 -3.13688 0.00374 -0.51390 2.68184 1.60818 -1.47926 -2.64668 0.54907 -0.00144 3.13853 3.13728 -0.00594 0.00570 -3.13801 -3.13827 0.00119 0.00015 3.08661 -3.09237 -0.00591 3.13905 -0.00066 -0.00197 3.14150 0.00147 3.14112 -3.13915 0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000019 0.003383 0.000551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.761143e-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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 17 17 18 18 19 20 21 22 22 23 3 3 20 5 7 8 6 15 9 10 11 12 13 17 14 24 25 13 18 16 20 19 22 26 21 27 28 16 29 30 19 31 21 32 33 23 34 23 35 36 1.2975 1.297 1.4806 1.4459 1.4413 1.4428 1.4291 1.4434 1.526 1.4303 1.4533 1.4459 1.4166 1.4428 1.549 1.1116 1.103 1.413 1.474 1.4478 1.4375 1.4421 1.4228 1.0973 1.5163 1.1117 1.1058 1.3844 1.0938 1.0885 1.3827 1.0961 1.363 1.0971 1.0955 1.419 1.0967 1.3962 1.0952 1.092 -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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 2 5 5 7 4 4 6 5 5 9 4 4 11 4 4 13 6 6 6 14 14 24 6 6 13 7 7 16 7 7 19 8 8 10 9 9 9 21 21 27 5 5 16 11 11 15 8 8 19 10 10 21 12 12 17 3 3 11 14 14 18 12 12 23 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 20 20 7 8 8 6 15 15 9 10 10 11 12 12 13 17 17 14 24 25 24 25 25 13 18 18 16 20 20 19 22 22 10 26 26 21 27 28 27 28 28 16 29 29 15 30 30 19 31 31 21 32 32 17 33 33 11 23 23 18 34 34 23 35 35 22 36 36 121.938 117.876 120.1859 120.9202 119.1805 119.8972 120.3851 116.948 122.6643 122.858 119.5348 117.4773 120.5038 119.0176 120.4784 119.2115 119.5361 121.2524 113.3053 107.7806 111.5326 108.5365 109.0378 106.3659 119.9026 119.9227 120.1747 117.3679 117.2065 125.4253 119.8554 119.4044 120.74 121.7796 119.0246 119.1939 111.7719 109.9582 109.383 108.7795 110.6884 106.0999 122.7719 119.2853 117.9426 121.484 118.3784 120.1375 120.8036 118.574 120.6222 121.6761 117.5978 120.6687 120.8874 118.3785 120.7341 123.6396 114.7087 121.6516 120.5146 118.7986 120.6123 120.7768 119.2913 119.9318 120.4814 118.0347 121.4838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 7 7 8 8 5 5 8 8 5 5 7 7 4 4 15 15 4 4 6 6 5 5 5 10 10 10 5 5 9 9 4 4 12 12 4 4 11 11 4 4 17 17 4 4 13 13 6 6 6 24 24 24 25 25 25 6 6 18 18 6 6 13 13 7 7 20 20 7 7 16 16 7 7 22 22 7 7 19 19 9 9 27 27 28 28 5 5 29 29 8 8 31 31 10 10 32 32 3 3 11 11 12 12 35 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 20 20 20 20 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 15 15 15 15 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 14 13 13 13 13 18 18 18 18 16 16 16 16 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 21 21 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 23 23 23 11 23 11 23 6 15 6 15 11 12 11 12 13 17 13 17 9 10 9 10 16 29 16 29 14 24 25 14 24 25 13 18 13 18 16 20 16 20 19 22 19 22 10 26 10 26 19 31 19 31 21 27 28 21 27 28 21 27 28 8 26 8 26 21 32 21 32 15 30 15 30 3 23 3 23 17 33 17 33 23 35 23 35 18 34 18 34 18 34 11 30 11 30 12 33 12 33 14 34 14 34 22 36 22 36 20 36 20 179.6657 -0.3023 -0.382 179.6501 179.9192 -0.6483 -0.6076 178.8249 0.1988 -179.9377 -179.2707 0.5928 0.0092 -179.8995 179.488 -0.4208 176.3229 0.5719 -3.0762 -178.8272 0.5983 -179.2324 -179.9832 0.1861 150.7717 -89.1184 27.2819 -33.3952 86.7148 -156.8849 0.0648 -179.9515 -175.9125 4.0712 0.3268 -179.8501 -179.5347 0.2884 -0.3186 179.8181 179.545 -0.3184 0.6381 -179.8709 -179.4548 0.0362 -0.0414 -179.9059 -179.9482 0.1873 44.8517 -76.0687 167.7942 -74.827 164.2526 48.1156 169.7001 48.7797 -67.3574 -0.6806 179.8292 179.3357 -0.1545 14.0538 -168.6865 -165.9626 11.2971 -0.3919 179.697 179.8011 -0.1099 179.9583 -0.0759 -0.2344 179.7313 -0.1408 179.9727 179.7207 -0.1658 0.1275 -179.9273 -179.7346 0.2106 -29.3995 153.7194 92.2034 -84.6778 -151.5968 31.522 -0.0782 179.8312 179.7546 -0.3359 0.3223 -179.7938 -179.8159 0.0679 0.0027 176.827 -177.1738 -0.3495 179.857 -0.0386 -0.1117 179.9928 0.086 179.9779 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:21,14,18,9,19,17,22,15,16,23,13,12,10,8,6,5,11,20,7,4,3,1,2/E:(22,23)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s4;s6;s6;s7;s7;s8s10;s9;s5;s11s15;s8;s10;s12s17;s3s11;s14s18;s12;s20s22;s9;s9;s13;s14;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195290 0.000000 1.251775 1.251882 0.000000 6.020678 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0.24076 0.51796 0.25425 0.51892 0.22739 0.51362 0.25259 0.51607 0.25985 0.52154 0.23574 0.51179 0.17820 0.51963 0.22969 0.52117 0.23214 0.51916 0.22837 0.52113 0.24972 0.51832 0.22919 0.51065 0.20083 -6.6011 -3.2358 -0.0634 7.3518 -138.2920 -120.2733 -134.9974 -21.5740 0.0273 -0.3362 -7.1044 10.9143 -3.8098 -21.5740 0.0273 -0.3362 -187.7956 -55.7554 -0.1534 -43.2922 -77.4315 -1.4189 15.6673 8.2986 -0.0750 3.8933 -7777.6108 -2288.3641 -165.2860 -442.0230 -0.6501 -94.4067 5.6131 3.0757 -0.1699 -1654.3747 -1314.2676 -460.8081 -13.8866 -7.5782 25.1037 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 0 286.2194999999998 AuxInfo=1/0/N:21,14,18,9,19,17,22,15,16,23,13,12,10,8,6,5,11,20,7,4,3,1,2/E:(22,23)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s4;s6;s6;s7;s7;s8s10;s9;s5;s11s15;s8;s10;s12s17;s3s11;s14s18;s12;s20s22;s9;s9;s13;s14;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268532 0.000000 1.297492 1.297022 0.000000 6.171153 5.346388 5.081331 0.000000 6.590872 5.274064 5.363355 1.445877 0.000000 8.010225 6.593486 6.770014 2.494636 1.429102 0.000000 4.846126 4.374064 3.862004 1.441251 2.511839 3.815912 0.000000 7.338949 6.730030 6.345491 1.442817 2.491290 2.872351 2.496381 0.000000 8.804272 7.090026 7.517512 3.914159 2.595682 1.526026 5.106842 4.395248 0.000000 8.919102 7.738571 7.742999 2.865550 2.470509 1.430321 4.306762 2.472184 2.527601 0.000000 3.715879 2.930063 2.572267 2.513068 2.921903 4.350991 1.453263 3.829271 5.338952 5.203244 0.000000 4.991562 5.158154 4.319713 2.487903 3.821093 4.982316 1.445927 2.861865 6.382461 5.159442 2.516805 0.000000 8.612652 7.778494 7.546260 2.466503 2.839261 2.461161 3.783767 1.416642 3.834109 1.412961 4.979494 4.278478 0.000000 10.192432 8.490089 8.911309 5.024854 3.865038 2.568772 6.321961 5.193443 1.549010 2.907414 6.688817 7.498570 4.299168 0.000000 5.768936 4.120365 4.480435 2.462825 1.443395 2.520382 2.841056 3.787180 3.037557 3.812565 2.471096 4.286859 4.281395 4.457058 0.000000 4.388496 2.802775 3.097351 2.850760 2.482561 3.793265 2.478452 4.293477 4.421434 4.952863 1.447839 3.813886 5.132510 5.830601 1.384373 0.000000 7.405663 7.236991 6.605820 2.493185 3.809595 4.315176 2.872498 1.442834 5.837792 3.793595 4.325654 2.457371 2.491889 6.590778 4.955773 5.163153 0.000000 10.359760 9.080921 9.163033 4.339514 3.819999 2.514336 5.780698 3.814776 2.872242 1.474006 6.646494 6.595109 2.502569 2.501172 5.034425 6.278673 4.993584 0.000000 6.391579 6.583009 5.761139 2.862969 4.308417 5.159619 2.499284 2.456993 6.664816 4.929053 3.831603 1.442103 3.752593 7.586904 5.147900 4.977110 1.382679 6.238208 0.000000 2.381635 2.409501 1.480623 3.798491 4.357521 5.786270 2.467471 4.963239 6.758389 6.588405 1.437452 2.844049 6.231711 8.113418 3.815204 2.564216 5.135219 8.045826 4.286141 0.000000 10.915548 9.410539 9.667019 5.190615 4.342635 2.919099 6.606129 4.939079 2.537940 2.477986 7.259680 7.586604 3.741168 1.516340 5.294371 6.640994 6.214098 1.362992 7.391142 8.691846 0.000000 4.079369 4.841444 3.746368 3.786164 4.988387 6.258812 2.476904 4.284632 7.582891 6.551208 2.881619 1.422770 5.701244 8.768863 5.147792 4.327782 3.754314 7.999197 2.490270 2.443968 8.952847 0.000000 2.684197 3.638644 2.441766 4.288635 5.201064 6.590654 2.847757 5.142306 7.742094 7.153563 2.494094 2.450858 6.526534 9.034336 4.963565 3.850900 4.907997 8.627212 3.769728 1.418989 9.434007 1.396228 0.000000 9.062307 7.324116 7.784129 4.346431 3.081639 2.144853 5.491073 4.813745 1.111587 2.992405 5.680223 6.754181 4.246254 2.174820 3.417007 4.740232 6.224016 3.212401 7.041482 7.069663 2.896925 7.930382 8.065273 0.000000 8.354597 6.483973 7.058349 4.191122 2.761906 2.186522 5.174139 4.951811 1.102981 3.430759 5.121505 6.547318 4.626918 2.174997 2.679345 3.997971 6.375860 3.906167 7.035894 6.480394 3.473641 7.623135 7.595920 1.772886 0.000000 9.510199 8.803199 8.497534 3.458695 3.936555 3.451475 4.665126 2.172418 4.697199 2.170961 5.952366 4.909662 1.097310 4.911941 5.378629 6.202996 2.711471 2.707629 4.088706 7.132524 4.048567 6.311323 7.279239 5.060291 5.569768 0.000000 10.190703 8.505120 8.926563 5.195544 4.089886 2.960234 6.428883 5.393118 2.193356 3.313311 6.764932 7.586744 4.581840 1.111676 4.618761 5.924400 6.746541 3.027772 7.697557 8.153171 2.149522 8.822659 9.067966 3.086947 2.445239 5.188700 0.000000 10.867187 9.034099 9.572859 5.981986 4.732408 3.501286 7.234529 6.223597 2.181520 3.920890 7.476461 8.465618 5.329550 1.105753 5.117834 6.485288 7.633335 3.367620 8.612052 8.885784 2.169489 9.703733 9.887181 2.425062 2.552819 5.914972 1.772084 0.000000 6.411738 4.500044 5.115703 3.459319 2.196474 2.761023 3.934670 4.679048 2.678453 4.181297 3.447216 5.380533 4.936128 4.078765 1.093843 2.128880 5.938411 5.176485 6.218085 4.689758 5.156325 6.211324 5.931206 2.997356 2.008174 6.018776 4.260711 4.542986 0.000000 4.046984 2.058419 2.774701 3.939264 3.464113 4.667207 3.462504 5.381959 5.043103 5.919305 2.186137 4.694255 6.193543 6.450031 2.148138 1.088508 6.225532 7.180096 5.949783 2.806549 7.410866 4.971253 4.216024 5.300852 4.432975 7.272066 6.516599 6.979694 2.443581 0.000000 8.442096 8.332151 7.681522 3.477475 4.678527 4.936024 3.968471 2.189998 6.424190 4.123228 5.421667 3.456227 2.713466 6.989783 5.924384 6.227567 1.096115 5.083660 2.158069 6.205794 6.386927 4.645808 5.885391 6.792458 7.077317 2.469899 7.156453 8.036342 6.857255 7.298427 0.000000 11.078346 9.939525 9.924500 4.940568 4.670950 3.480331 6.357357 4.125048 3.952123 2.207843 7.369143 6.982898 2.712458 3.508418 5.972259 7.151149 5.073268 1.097084 6.408901 8.724797 2.141678 8.404708 9.169855 4.185426 4.999102 2.460919 3.988420 4.278151 6.199999 8.100272 4.927737 0.000000 6.778507 7.284165 6.332220 3.958301 5.403882 6.230959 3.480732 3.456385 7.743227 5.908302 4.700433 2.186701 4.647461 8.624689 6.212449 5.946047 2.158763 7.149933 1.095534 4.902266 8.351445 2.702483 4.094525 8.107920 8.129031 4.799987 8.720198 9.660373 7.290642 6.868525 2.500891 7.212332 0.000000 12.010661 10.483097 10.759799 6.258657 5.439108 4.014571 7.682724 5.909742 3.511759 3.477716 8.356206 8.622601 4.629123 2.259267 6.368617 7.724229 7.115352 2.140773 8.346700 9.787968 1.096710 10.002964 10.516984 3.745338 4.379938 4.747527 2.759701 2.495898 6.169909 8.470545 7.175114 2.481066 9.268650 0.000000 4.696137 5.781495 4.603920 4.663935 5.955363 7.158383 3.467912 4.913085 8.538009 7.302297 3.976819 2.179099 6.310064 9.669495 6.213952 5.422854 4.088541 8.712472 2.710675 3.436054 9.745684 1.095204 2.162158 8.882853 8.637296 6.774505 9.716907 10.634457 7.286275 6.053127 4.795404 9.013448 2.459875 10.767884 0.000000 2.258435 3.875283 2.579473 5.380403 6.262179 7.663010 3.939337 6.211734 8.777496 8.245500 3.464510 3.449486 7.604700 10.085681 5.925324 4.720006 5.885874 9.719191 4.663291 2.159317 10.517628 2.175902 1.092021 9.084920 8.579799 8.332019 10.101206 10.919722 6.839817 4.903257 6.814130 10.257196 4.806029 11.602492 2.513081 0.000000 0.5530624 0.1670276 0.1288494 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= 247 248 249 249 249 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 70647 LenC2= 11729 LenP2D= 38290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.19D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -973.367000969778 -973.495136026312 -0.128135056534 -972.137066180075 1.358069846238 -973.717789713228 -1.580723533154 -973.780070705699 -0.062280992471 -973.780705358866 -0.000634653167 -973.777818247214 0.002887111652 -973.788187953135 -0.010369705922 -973.789094400902 -0.000906447766 -973.789129324269 -0.000034923367 -973.789130490921 -0.000001166652 -973.789129684231 0.000000806690 -973.789127946638 0.000001737592 -973.789184799920 -0.000056853282 -973.789206655394 -0.000021855474 -973.789204504369 0.000002151025 -973.789206786269 -0.000002281899 -973.789206891716 -0.000000105447 -973.789206898087 -0.000000006371 -973.789206898417 -0.000000000331 -973.789206898547 -0.000000000130 -973.789206898490 0.000000000057 -973.789206898553 -0.000000000064 -973.789206899 23 9.707516532609e+02 -5.795190544763e+03 2.086788314335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59708168e+00 -1.27305208e+00 -2.49555889e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.057712050 -0.010900162 -0.001166234 -0.008131544 0.056190553 0.001303128 -0.011046839 -0.014083618 -0.000177905 0.011765702 -0.000328710 -0.000110984 -0.020283981 -0.003499700 -0.001278217 0.000560019 0.010919438 -0.000539464 -0.009396831 0.001645259 0.000263478 -0.013153875 0.001654182 -0.000184325 0.002476300 -0.002832114 -0.003137820 -0.009428408 -0.006199930 0.001554333 0.015094485 0.011104431 -0.000183027 0.009563094 0.000441583 -0.000259760 -0.005637169 -0.002665664 0.000912029 -0.000754013 0.001354507 0.001174922 0.014241829 0.005341786 -0.000606661 -0.062248985 0.037234050 0.002911987 0.027415334 -0.026100302 -0.000932491 0.012457553 -0.008293751 0.001189945 -0.029913791 -0.024759353 0.000223535 0.003415619 -0.018313909 -0.000587645 -0.015924689 0.010876627 0.001003378 0.012673333 0.001162856 -0.000165552 0.011543832 -0.021067967 -0.000689793 0.000383001 0.003779001 0.007140119 0.006101113 0.004773325 0.000486479 -0.002388616 -0.003925293 0.000154453 -0.000463526 0.002420345 -0.008488816 -0.003604727 0.005706038 0.000225510 -0.003690212 0.002922021 -0.000020692 0.017342999 -0.004221347 -0.000425514 -0.005158649 -0.002697904 0.000040599 -0.001899282 -0.007746649 0.000946020 0.004582011 -0.003301971 -0.000216420 -0.008269656 0.001231876 -0.000305729 0.000040998 -0.005058127 -0.000135740 0.004025522 0.007238594 0.000082875 0.062248985 0.013478944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.819935897311 -973.819923794828 0.000012102483 -973.819923072131 0.000000722697 -973.819919304174 0.000003767957 -973.819969272504 -0.000049968330 -973.819976006390 -0.000006733886 -973.819953983398 0.000022022992 -973.819975594863 -0.000021611465 -973.819977360372 -0.000001765509 -973.819977376995 -0.000000016623 -973.819977377397 -0.000000000401 -973.819977377444 -0.000000000047 -973.819977377508 -0.000000000064 -973.819977378 13 9.690686667750e+02 -5.729228962504e+03 2.054788774551e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.784798 -18.783419 -14.197826 -9.970356 -9.949485 -9.941257 -9.941026 -9.936588 -9.934822 -9.934307 -9.933880 -9.931635 -9.928443 -9.927886 -9.925789 -9.925366 -9.923785 -9.922894 -9.919785 -9.918426 -9.917082 -9.915511 -9.914751 -1.092845 -0.935322 -0.834265 -0.806656 -0.780544 -0.768604 -0.743500 -0.720818 -0.709495 -0.693466 -0.676640 -0.671041 -0.630584 -0.598552 -0.584765 -0.583978 -0.557714 -0.551942 -0.522503 -0.493339 -0.485134 -0.478051 -0.475206 -0.454401 -0.454105 -0.444414 -0.438347 -0.424865 -0.418875 -0.411375 -0.406948 -0.398009 -0.386422 -0.384954 -0.381104 -0.367442 -0.362918 -0.357120 -0.355320 -0.348437 -0.337233 -0.326073 -0.321601 -0.318283 -0.299851 -0.296920 -0.293872 -0.265718 -0.257898 -0.249648 -0.246298 -0.243183 -0.221352 -0.208555 -0.199924 -0.133259 -0.090878 -0.081474 -0.057047 -0.037944 -0.027894 0.024030 0.042915 0.065417 0.073512 0.081601 0.088851 0.096034 0.099681 0.106779 0.108453 0.116228 0.118036 0.129559 0.138518 0.148062 0.150350 0.155240 0.164557 0.165214 0.172662 0.177678 0.181156 0.185213 0.193982 0.203498 0.209982 0.214948 0.219055 0.223462 0.231818 0.240265 0.242628 0.249307 0.254214 0.262838 0.266216 0.268461 0.277899 0.282463 0.287150 0.291644 0.297553 0.300316 0.302686 0.306528 0.318365 0.321577 0.323131 0.326960 0.330913 0.336665 0.342661 0.344586 0.349542 0.351016 0.360713 0.363994 0.366806 0.373073 0.374976 0.380932 0.384973 0.396387 0.397491 0.402461 0.406760 0.416805 0.419652 0.427148 0.430522 0.452937 0.459449 0.463376 0.469972 0.477243 0.488078 0.502192 0.510039 0.516832 0.518430 0.529585 0.533632 0.537283 0.550103 0.566301 0.574449 0.586430 0.591599 0.598646 0.600956 0.610596 0.617149 0.637586 0.650488 0.650633 0.656400 0.660157 0.688546 0.693322 0.697202 0.707144 0.728722 0.747174 0.761350 0.782548 0.800154 0.810514 0.819144 0.856784 0.881048 0.884197 0.908973 0.927648 0.936318 0.941721 0.952009 0.962450 0.964410 0.976464 0.980263 0.993595 0.998343 1.022959 1.043629 1.054424 1.098599 1.105570 1.111014 1.120620 1.140363 1.159628 1.182326 1.197645 1.204057 1.231140 1.235158 1.253946 1.273261 1.283940 1.323302 1.341960 1.372000 1.388389 1.397437 1.420487 1.447689 1.473642 1.595419 1.788738 22.232216 22.451549 22.491433 22.502059 22.526219 22.577896 22.587623 22.604756 22.627168 22.639570 22.655916 22.681295 22.712808 22.722519 22.748024 22.758435 22.763161 22.783516 22.784440 22.823023 31.359789 41.470705 41.576500 29.116600 29.116837 22.047262 15.953998 15.953870 15.952481 15.952758 15.953607 15.951842 15.952287 15.952607 15.952987 15.953495 15.953186 15.953546 15.953595 15.952534 15.953198 15.956160 15.956798 15.957531 15.954307 15.953016 2.484554 2.813955 1.481484 1.515703 1.551895 1.516917 1.633530 1.601671 1.641224 1.642223 1.683973 1.708738 1.820973 1.490726 1.458293 1.577829 1.434955 1.777989 1.555732 1.668773 1.406654 1.493379 1.633399 1.415203 1.645163 1.294496 1.709753 1.941018 1.115929 1.384605 1.386942 1.458282 1.224286 1.156313 1.377268 1.399267 1.351193 1.316621 1.468706 1.196399 1.081610 1.427073 1.166997 1.369545 1.148686 1.457499 1.516536 1.210030 1.797204 1.795661 1.203730 2.365069 2.598851 1.273482 1.331846 2.115338 1.644931 1.642597 1.430257 1.478303 1.653914 1.637408 1.582826 2.839931 1.441059 1.425119 1.228637 1.260099 1.235806 1.526345 1.193734 1.335168 1.318207 1.386823 1.612005 1.547559 1.700743 1.472792 1.340585 1.198026 2.074841 1.472423 1.567433 1.624080 1.427744 1.243387 1.660667 1.376193 1.659268 1.372568 1.738638 1.278473 1.300540 1.523886 1.534709 1.653071 1.619861 1.308787 1.399811 1.632403 1.951498 1.578296 1.683979 1.751463 1.542602 1.704600 1.702204 1.436959 1.512491 1.983983 1.736835 1.670696 2.090372 1.760088 1.493364 1.651059 1.868001 1.902439 2.169862 1.580566 1.680587 1.811205 2.028404 2.364622 2.038357 2.032433 1.814563 2.033416 1.940389 1.511020 2.039374 2.267267 2.146716 2.051357 1.915453 1.707951 2.081950 1.929147 2.392832 2.017279 1.915165 1.925686 2.361398 2.497297 2.218559 2.421984 2.242315 2.244181 2.005067 2.233171 1.983925 2.633021 3.058575 2.866560 2.243426 2.222595 2.615967 3.053479 2.877839 2.648149 2.648960 2.154255 2.393681 2.298812 1.919366 2.160305 2.141976 2.362562 2.242722 2.533178 2.486385 2.454089 2.638663 2.831193 2.902127 2.754468 2.658744 2.903381 2.854195 2.882587 2.716905 2.815774 2.852880 2.811018 2.693042 3.060759 2.968332 2.739733 2.851528 3.003333 2.828046 2.838442 2.760162 3.001165 2.856672 2.962495 2.949896 2.992257 3.202306 3.094259 2.936079 2.804502 2.915790 3.534192 2.977849 2.961664 3.058526 3.012879 4.751533 5.306975 57.413383 57.408625 57.406369 57.404813 57.404744 57.405470 57.405793 57.412036 57.411898 57.403179 57.405444 57.405159 57.404035 57.392646 57.399327 57.395143 57.400912 57.391260 57.391592 57.383005 80.066383 105.850913 105.837718 9.690686667750D+02 PT5997.900S Fri Sep 1 04:27:50 2017 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.205507 -0.218942 0.026092 -0.028817 0.405457 0.081248 0.102970 0.537334 -0.525029 0.425689 0.212211 0.521443 -0.789306 -0.477939 -0.546275 -0.393925 -0.517828 -0.404685 -0.519279 0.189012 -0.205532 -0.476691 -0.448852 0.245081 0.227792 0.253690 0.233791 0.224084 0.242713 0.310008 0.250677 0.246689 0.252473 0.229150 0.252486 0.288518 0.00000 -9.94126 -9.94103 -9.93659 -9.93482 -9.93431 -9.93388 -9.93164 -9.92844 -9.92789 -9.92579 -9.92537 -9.92379 -9.92289 -9.91979 -9.91843 -9.91708 -9.91551 -9.91475 -1.09284 -0.93532 -0.83426 -0.80666 -0.78054 -0.76860 -0.74350 -0.72082 -0.70949 -0.69347 -0.67664 -0.67104 -0.63058 -0.59855 -0.58476 -0.58398 -0.55771 -0.55194 -0.52250 -0.49334 -0.48513 -0.47805 -0.47521 -0.45440 -0.45411 -0.44441 -0.43835 -0.42486 -0.41888 -0.41138 -0.40695 -0.39801 -0.38642 -0.38495 -0.38110 -0.36744 -0.36292 -0.35712 -0.35532 -0.34844 -0.33723 -0.32607 -0.32160 -0.31828 -0.29985 -0.29692 -0.29387 -0.26572 -0.25790 -0.24965 -0.24630 -0.24318 -0.22135 -0.20855 -0.19992 -0.13326 -0.09088 -0.08147 -0.05705 -0.03794 -0.02789 0.02403 0.04292 0.06542 0.07351 0.08160 0.08885 0.09603 0.09968 0.10678 0.10845 0.11623 0.11804 0.12956 0.13852 0.14806 0.15035 0.15524 0.16456 0.16521 0.17266 0.17768 0.18116 0.18521 0.19398 0.20350 0.20998 0.21495 0.21906 0.22346 0.23182 0.24026 0.24263 0.24931 0.25421 0.26284 0.26622 0.26846 0.27790 0.28246 0.28715 0.29164 0.29755 0.30032 0.30269 0.30653 0.31836 0.32158 0.32313 0.32696 0.33091 0.33666 0.34266 0.34459 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13275 0.85884 0.98922 0.93121 0.88813 1.34835 1.05286 0.20104 0.43618 0.38018 1.13273 0.85885 0.98753 0.93291 1.31452 0.92811 1.05243 0.41147 0.22101 0.38736 1.15967 0.83047 0.89249 0.65412 0.96519 0.97142 0.96742 0.09275 0.13562 0.31514 1.17429 0.81366 0.74531 0.50434 0.91549 0.91900 0.78369 -0.08153 0.01398 0.21734 1.17431 0.81373 0.74827 0.48782 0.92281 0.91629 0.77996 -0.13850 -0.28751 0.22307 1.17439 0.81368 0.75072 0.46589 0.91658 0.90704 0.74656 -0.06655 -0.03068 0.20252 1.17431 0.81365 0.74418 0.53417 0.91900 0.91073 0.78211 -0.09463 -0.07094 0.22417 1.17431 0.81375 0.75181 0.44954 0.92942 0.91639 0.77472 -0.19111 -0.32113 0.20280 1.17423 0.81419 0.71980 0.65820 0.87715 0.88940 0.91605 0.11145 0.16455 0.20702 1.17434 0.81378 0.75146 0.48013 0.91763 0.92536 0.76845 -0.12367 -0.32277 0.20790 1.17435 0.81377 0.75271 0.47360 0.90360 0.92960 0.76794 -0.16486 -0.15793 0.20767 1.17436 0.81377 0.75766 0.44507 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0.51228 0.26594 0.51733 0.25217 0.50674 0.18511 0.51553 0.23588 0.51589 0.24611 0.51528 0.23625 0.51524 0.25818 0.51470 0.23533 0.50611 0.20528 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.218760 -0.226936 0.015708 -0.005557 0.359762 0.119857 0.063245 0.499500 -0.532031 0.407392 0.299542 0.492507 -0.778034 -0.466973 -0.474482 -0.458942 -0.493765 -0.392667 -0.493832 0.207186 -0.201716 -0.471150 -0.451462 0.239372 0.224254 0.248596 0.228727 0.221786 0.230497 0.308145 0.248594 0.238004 0.248472 0.226584 0.249965 0.288610 0.00000 -2.71089033e+00 -1.32482285e+00 -1.04948540e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8904 -3.3674 -0.0267 7.6692 -139.8453 -120.2814 -136.3235 -22.0903 0.3218 -0.1652 -7.6952 11.8687 -4.1735 -22.0903 0.3218 -0.1652 -212.0623 -60.7886 0.2728 -46.7411 -80.8583 -1.6433 14.1210 7.7563 0.4386 4.9118 -8170.5542 -2349.2753 -172.7665 -481.4779 32.5542 -116.0811 10.0157 15.8422 4.3219 -1723.7196 -1377.4144 -478.0887 -11.2276 -1.1902 22.5239 0 -973.8199774 7.656E-9 4.312E-5 -5.7212222,8.824101,-3.1028788,-16.4235668,0.2392352,-0.1227887 C01 [X(C20H13N1O2)] -2.7108903 -1.3248229 -0.0104949 @ 0.000089382 -0.000034515 0.000013444 0.000011983 0.000023900 -0.000003197 -0.000098367 0.000057599 -0.000036658 0.000101280 -0.000027173 -0.000000400 -0.000002490 0.000065246 -0.000005810 -0.000062463 -0.000032380 -0.000035698 -0.000060692 0.000040339 0.000001362 -0.000050750 -0.000019375 0.000006682 0.000031768 0.000013756 0.000041696 0.000029613 -0.000024921 0.000006035 -0.000082694 0.000146151 0.000008997 0.000088053 -0.000080986 -0.000000583 0.000019081 0.000038284 -0.000003629 -0.000033942 0.000032788 -0.000035427 -0.000018661 -0.000040435 0.000008273 0.000015189 -0.000071519 -0.000002176 0.000021318 0.000014733 0.000003853 -0.000004033 0.000018424 -0.000000117 -0.000029113 0.000021932 0.000003469 0.000058981 -0.000215521 -0.000001639 0.000006959 -0.000028523 0.000006830 -0.000075241 -0.000009123 0.000003641 -0.000021963 0.000152060 -0.000005524 -0.000009331 0.000019888 -0.000012097 -0.000005804 -0.000023239 -0.000003431 0.000003008 -0.000004741 0.000005384 0.000019949 -0.000009204 0.000012944 -0.000006213 -0.000017279 -0.000004964 0.000024131 0.000001793 -0.000001885 0.000014469 -0.000011802 -0.000009005 -0.000001925 0.000001867 0.000007086 -0.000001616 0.000002007 0.000007528 0.000007532 0.000003836 0.000005279 0.000006880 0.000000098 0.000020444 0.000009315 0.000002135 -0.000000198 0.000006408 -0.000006099 -0.000000508 286.2194999999998 AuxInfo=1/0/N:21,14,18,9,19,17,22,15,16,23,13,12,10,8,6,5,11,20,7,4,3,1,2/E:(22,23)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s4;s6;s6;s7;s7;s8s10;s9;s5;s11s15;s8;s10;s12s17;s3s11;s14s18;s12;s20s22;s9;s9;s13;s14;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000154431 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C20H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:21,14,18,9,19,17,22,15,16,23,13,12,10,8,6,5,11,20,7,4,3,1,2/E:(22,23)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s4;s6;s6;s7;s7;s8s10;s9;s5;s11s15;s8;s10;s12s17;s3s11;s14s18;s12;s20s22;s9;s9;s13;s14;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15551.inp" -scrdir="/scratch/" chk=000154431-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000154431 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000217 0.000043 0.203528 0.027820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.096799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1731.5515503391 256 604 256 78 78 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 36 36 36 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 0 286.2194999999998 AuxInfo=1/0/N:21,14,18,9,19,17,22,15,16,23,13,12,10,8,6,5,11,20,7,4,3,1,2/E:(22,23)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s4;s6;s6;s7;s7;s8s10;s9;s5;s11s15;s8;s10;s12s17;s3s11;s14s18;s12;s20s22;s9;s9;s13;s14;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268532 0.000000 1.297492 1.297021 0.000000 6.171153 5.346387 5.081330 0.000000 6.590872 5.274064 5.363355 1.445877 0.000000 8.010226 6.593485 6.770014 2.494636 1.429102 0.000000 4.846127 4.374063 3.862003 1.441250 2.511838 3.815912 0.000000 7.338949 6.730029 6.345491 1.442817 2.491290 2.872351 2.496380 0.000000 8.804273 7.090026 7.517511 3.914159 2.595682 1.526027 5.106841 4.395248 0.000000 8.919103 7.738570 7.742999 2.865550 2.470509 1.430321 4.306762 2.472184 2.527601 0.000000 3.715880 2.930063 2.572268 2.513067 2.921902 4.350990 1.453262 3.829270 5.338951 5.203243 0.000000 4.991562 5.158154 4.319713 2.487903 3.821093 4.982316 1.445928 2.861865 6.382461 5.159442 2.516805 0.000000 8.612652 7.778494 7.546261 2.466504 2.839261 2.461160 3.783767 1.416643 3.834109 1.412961 4.979494 4.278478 0.000000 10.192433 8.490089 8.911310 5.024855 3.865038 2.568773 6.321961 5.193443 1.549011 2.907414 6.688817 7.498570 4.299168 0.000000 5.768937 4.120364 4.480435 2.462825 1.443395 2.520382 2.841056 3.787180 3.037557 3.812565 2.471095 4.286859 4.281395 4.457058 0.000000 4.388496 2.802775 3.097352 2.850759 2.482560 3.793264 2.478451 4.293476 4.421433 4.952863 1.447839 3.813886 5.132510 5.830601 1.384372 0.000000 7.405663 7.236990 6.605820 2.493185 3.809595 4.315176 2.872498 1.442834 5.837792 3.793594 4.325654 2.457371 2.491890 6.590779 4.955773 5.163152 0.000000 10.359760 9.080921 9.163034 4.339515 3.819999 2.514336 5.780698 3.814777 2.872242 1.474006 6.646494 6.595110 2.502569 2.501172 5.034426 6.278673 4.993585 0.000000 6.391579 6.583009 5.761139 2.862968 4.308417 5.159618 2.499284 2.456992 6.664816 4.929053 3.831603 1.442103 3.752593 7.586904 5.147899 4.977109 1.382678 6.238208 0.000000 2.381635 2.409500 1.480623 3.798491 4.357522 5.786269 2.467471 4.963239 6.758389 6.588405 1.437452 2.844049 6.231711 8.113419 3.815204 2.564216 5.135219 8.045826 4.286141 0.000000 10.915548 9.410538 9.667019 5.190615 4.342634 2.919099 6.606128 4.939079 2.537940 2.477986 7.259679 7.586604 3.741168 1.516340 5.294371 6.640993 6.214098 1.362991 7.391142 8.691845 0.000000 4.079369 4.841444 3.746368 3.786164 4.988387 6.258813 2.476905 4.284632 7.582892 6.551208 2.881619 1.422770 5.701244 8.768864 5.147792 4.327782 3.754314 7.999198 2.490270 2.443969 8.952848 0.000000 2.684197 3.638643 2.441766 4.288634 5.201064 6.590654 2.847757 5.142306 7.742094 7.153563 2.494094 2.450858 6.526534 9.034336 4.963565 3.850900 4.907997 8.627212 3.769729 1.418989 9.434007 1.396229 0.000000 9.062307 7.324116 7.784129 4.346431 3.081639 2.144854 5.491073 4.813745 1.111587 2.992406 5.680223 6.754181 4.246255 2.174821 3.417007 4.740232 6.224016 3.212400 7.041482 7.069663 2.896925 7.930383 8.065273 0.000000 8.354598 6.483972 7.058349 4.191122 2.761906 2.186523 5.174138 4.951811 1.102981 3.430759 5.121505 6.547318 4.626918 2.174998 2.679345 3.997971 6.375860 3.906166 7.035894 6.480394 3.473641 7.623136 7.595919 1.772886 0.000000 9.510200 8.803198 8.497534 3.458695 3.936555 3.451475 4.665126 2.172418 4.697199 2.170960 5.952365 4.909662 1.097309 4.911941 5.378629 6.202996 2.711471 2.707629 4.088706 7.132524 4.048567 6.311324 7.279239 5.060291 5.569768 0.000000 10.190703 8.505120 8.926563 5.195544 4.089886 2.960235 6.428883 5.393118 2.193356 3.313311 6.764932 7.586744 4.581840 1.111677 4.618762 5.924401 6.746541 3.027772 7.697557 8.153172 2.149522 8.822660 9.067966 3.086948 2.445240 5.188699 0.000000 10.867187 9.034099 9.572859 5.981986 4.732408 3.501287 7.234528 6.223597 2.181520 3.920891 7.476460 8.465618 5.329550 1.105752 5.117834 6.485288 7.633335 3.367619 8.612052 8.885784 2.169488 9.703734 9.887181 2.425063 2.552820 5.914971 1.772083 0.000000 6.411739 4.500043 5.115704 3.459319 2.196474 2.761023 3.934670 4.679048 2.678452 4.181297 3.447216 5.380534 4.936128 4.078765 1.093843 2.128880 5.938411 5.176485 6.218085 4.689758 5.156324 6.211325 5.931206 2.997356 2.008173 6.018776 4.260711 4.542986 0.000000 4.046985 2.058419 2.774701 3.939264 3.464113 4.667207 3.462504 5.381958 5.043102 5.919305 2.186138 4.694256 6.193544 6.450032 2.148138 1.088509 6.225532 7.180096 5.949784 2.806549 7.410866 4.971253 4.216024 5.300852 4.432975 7.272066 6.516599 6.979694 2.443581 0.000000 8.442097 8.332151 7.681522 3.477475 4.678527 4.936024 3.968472 2.189998 6.424190 4.123228 5.421667 3.456228 2.713466 6.989784 5.924384 6.227567 1.096116 5.083661 2.158069 6.205794 6.386927 4.645809 5.885392 6.792458 7.077317 2.469899 7.156453 8.036342 6.857256 7.298428 0.000000 11.078346 9.939524 9.924500 4.940568 4.670950 3.480331 6.357357 4.125049 3.952123 2.207844 7.369143 6.982898 2.712458 3.508418 5.972259 7.151149 5.073269 1.097084 6.408900 8.724798 2.141678 8.404708 9.169855 4.185427 4.999102 2.460918 3.988419 4.278152 6.199998 8.100272 4.927736 0.000000 6.778506 7.284165 6.332219 3.958301 5.403881 6.230958 3.480732 3.456385 7.743227 5.908302 4.700433 2.186701 4.647461 8.624690 6.212449 5.946046 2.158763 7.149933 1.095535 4.902266 8.351445 2.702483 4.094525 8.107920 8.129031 4.799988 8.720198 9.660373 7.290642 6.868525 2.500892 7.212332 0.000000 12.010662 10.483097 10.759799 6.258658 5.439109 4.014572 7.682725 5.909742 3.511760 3.477717 8.356206 8.622601 4.629124 2.259268 6.368617 7.724229 7.115352 2.140773 8.346700 9.787969 1.096711 10.002965 10.516985 3.745338 4.379938 4.747527 2.759700 2.495898 6.169909 8.470546 7.175114 2.481066 9.268651 0.000000 4.696137 5.781494 4.603920 4.663935 5.955363 7.158383 3.467912 4.913085 8.538008 7.302297 3.976819 2.179098 6.310064 9.669495 6.213952 5.422854 4.088541 8.712473 2.710675 3.436054 9.745684 1.095203 2.162158 8.882853 8.637296 6.774506 9.716907 10.634457 7.286275 6.053127 4.795404 9.013448 2.459875 10.767884 0.000000 2.258435 3.875282 2.579473 5.380402 6.262179 7.663009 3.939336 6.211734 8.777495 8.245500 3.464509 3.449486 7.604699 10.085681 5.925324 4.720006 5.885874 9.719191 4.663291 2.159317 10.517628 2.175901 1.092021 9.084920 8.579799 8.332019 10.101206 10.919722 6.839817 4.903257 6.814130 10.257196 4.806029 11.602492 2.513081 0.000000 C20H13NO2 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 0 286.2194999999998 AuxInfo=1/0/N:21,14,18,9,19,17,22,15,16,23,13,12,10,8,6,5,11,20,7,4,3,1,2/E:(22,23)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:36O1O1NC3C3C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;;s4;s5;s4;s4;s6;s6;s7;s7;s8s10;s9;s5;s11s15;s8;s10;s12s17;s3s11;s14s18;s12;s20s22;s9;s9;s13;s14;s14;s15;s16;s17;s18;s19;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5530624 0.1670276 0.1288494 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= 13530 NPrTT= 70647 LenC2= 11729 LenP2D= 38290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.19D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 246 248 248 248 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -973.397372330896 -973.464718566803 -0.067346235908 -967.889232549363 5.575486017441 -973.515172926995 -5.625940377633 -973.451340987055 0.063831939940 -973.776288868558 -0.324947881503 -973.800330897793 -0.024042029235 -973.810325434089 -0.009994536295 -973.815743514803 -0.005418080714 -973.819226397312 -0.003482882510 -973.819662612805 -0.000436215492 -973.819893504754 -0.000230891949 -973.819942333227 -0.000048828473 -973.819946397543 -0.000004064315 -973.819946306014 0.000000091528 -973.819961215153 -0.000014909139 -973.819973993742 -0.000012778589 -973.819972620455 0.000001373287 -973.819974003393 -0.000001382938 -973.819974077538 -0.000000074144 -973.819974078650 -0.000000001112 -973.819974079057 -0.000000000407 -973.819974079193 -0.000000000136 -973.819974079207 -0.000000000015 -973.819974079 24 9.690686813883e+02 -5.729229002118e+03 2.054788796311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.17D+03 4.48D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.22D+03 9.67D+00. 108 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.79D+00 1.62D-01. 108 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.94D-03 4.37D-03. 88 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 6.27D-07 9.18D-05. 22 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 6.17D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.60D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 544 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 474.904 6.935 274.505 2.093 -0.314 93.969 1254.989 1.564 692.925 14.425 0.048 152.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5367.700S Fri Sep 1 04:50:20 2017 -18.78480 -18.78342 -14.19783 -9.97036 -9.94949 -9.94126 -9.94103 -9.93659 -9.93482 -9.93431 -9.93388 -9.93163 -9.92844 -9.92789 -9.92579 -9.92537 -9.92379 -9.92289 -9.91978 -9.91843 -9.91708 -9.91551 -9.91475 -1.09284 -0.93532 -0.83426 -0.80666 -0.78054 -0.76860 -0.74350 -0.72082 -0.70949 -0.69347 -0.67664 -0.67104 -0.63058 -0.59855 -0.58476 -0.58398 -0.55771 -0.55194 -0.52250 -0.49334 -0.48513 -0.47805 -0.47521 -0.45440 -0.45411 -0.44441 -0.43835 -0.42486 -0.41888 -0.41137 -0.40695 -0.39801 -0.38642 -0.38495 -0.38110 -0.36744 -0.36292 -0.35712 -0.35532 -0.34844 -0.33723 -0.32607 -0.32160 -0.31828 -0.29985 -0.29692 -0.29387 -0.26572 -0.25790 -0.24965 -0.24630 -0.24318 -0.22135 -0.20855 -0.19992 -0.13326 -0.09088 -0.08147 -0.05705 -0.03794 -0.02789 0.02403 0.04291 0.06542 0.07351 0.08160 0.08885 0.09603 0.09968 0.10678 0.10845 0.11623 0.11804 0.12956 0.13852 0.14806 0.15035 0.15524 0.16456 0.16521 0.17266 0.17768 0.18116 0.18521 0.19398 0.20350 0.20998 0.21495 0.21906 0.22346 0.23182 0.24026 0.24263 0.24931 0.25421 0.26284 0.26622 0.26846 0.27790 0.28246 0.28715 0.29164 0.29755 0.30032 0.30269 0.30653 0.31837 0.32158 0.32313 0.32696 0.33091 0.33667 0.34266 0.34459 0.34954 0.35102 0.36071 0.36399 0.36681 0.37307 0.37498 0.38093 0.38497 0.39639 0.39749 0.40246 0.40676 0.41681 0.41965 0.42715 0.43052 0.45294 0.45945 0.46338 0.46997 0.47724 0.48808 0.50219 0.51004 0.51683 0.51843 0.52958 0.53363 0.53728 0.55010 0.56630 0.57445 0.58643 0.59160 0.59865 0.60096 0.61060 0.61715 0.63759 0.65049 0.65063 0.65640 0.66016 0.68855 0.69332 0.69720 0.70714 0.72872 0.74717 0.76135 0.78255 0.80015 0.81051 0.81914 0.85678 0.88105 0.88420 0.90897 0.92765 0.93632 0.94172 0.95201 0.96245 0.96441 0.97646 0.98026 0.99360 0.99834 1.02296 1.04363 1.05442 1.09860 1.10557 1.11101 1.12062 1.14036 1.15963 1.18233 1.19765 1.20406 1.23114 1.23516 1.25395 1.27326 1.28394 1.32330 1.34196 1.37200 1.38839 1.39744 1.42049 1.44769 1.47364 1.59542 1.78874 22.23222 22.45155 22.49143 22.50206 22.52622 22.57790 22.58762 22.60476 22.62717 22.63957 22.65592 22.68130 22.71281 22.72252 22.74802 22.75843 22.76316 22.78352 22.78444 22.82302 31.35979 41.47071 41.57650 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.218760 -0.226936 0.015707 -0.005553 0.359749 0.119883 0.063251 0.499502 -0.532034 0.407389 0.299547 0.492505 -0.778043 -0.466983 -0.474480 -0.458945 -0.493769 -0.392676 -0.493831 0.207187 -0.201700 -0.471151 -0.451465 0.239372 0.224255 0.248597 0.228726 0.221787 0.230498 0.308145 0.248594 0.238005 0.248472 0.226581 0.249965 0.288611 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.218760 -0.226936 0.015707 -0.005553 0.359749 0.119883 0.063251 0.499502 -0.068408 0.407389 0.299547 0.492505 -0.529446 -0.016470 -0.243982 -0.150800 -0.245175 -0.154671 -0.245359 0.207187 0.024881 -0.221186 -0.162854 0.00000 -2.71127703e+00 1.32384758e+00 2.47802880e-02 4.74903917e+02 6.93525805e+00 2.74505082e+02 2.09284366e+00 -3.13731057e-01 9.39685012e+01 -5.2030 -4.1399 -0.0007 -0.0006 -0.0005 6.4068 8.3541 47.4567 65.1398 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9755 47.4401 65.1309 94.8522 124.1000 153.9475 185.4909 220.0759 237.9549 254.3195 293.2253 293.4696 325.1221 344.5673 364.9894 416.5941 421.7361 436.0559 485.8498 491.5701 511.5074 525.8612 537.7033 547.9591 557.5397 574.6422 583.0742 621.3607 641.5275 684.7247 687.2191 702.6398 716.4821 729.6334 739.2989 786.1572 794.9227 816.0251 821.5429 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