Gaussian 09 GINC-KIMIK2078 CBGUSER 000271267 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 397.1462999999997 0 1 AuxInfo=1/0/N:18,14,15,12,13,16,17,24,25,21,22,26,27,8,11,20,23,28,7,9,19,10,1,2,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1,27.1,28.1/rA:43ClClO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s6s7;s9;s8;s8;s12;s13;s11;s11;s14s15;s5s6;s19;s16;s17;s1s21s22;s20;s20;s24;s25;s2s26s27;s7;s12;s13;s6;s14;s15;s16;s17;s18;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18972.inp" -scrdir="/scratch/" chk=000271267.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271267 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 35 35 16 16 16 14 12 12 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 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 23 28 9 10 19 10 19 32 8 9 10 29 12 13 11 16 17 14 30 15 31 18 33 18 34 21 35 22 36 37 20 24 25 23 38 23 39 26 40 27 41 28 42 28 43 1.722 1.724 1.2153 1.2051 1.2047 1.4168 1.4339 1.0392 1.5109 1.5269 1.5447 1.1304 1.4035 1.4023 1.4883 1.406 1.4038 1.3971 1.0904 1.3976 1.0906 1.3987 1.09 1.3983 1.0899 1.3958 1.0943 1.396 1.0934 1.0891 1.4996 1.4018 1.4033 1.3976 1.0908 1.3983 1.0908 1.3971 1.0927 1.3966 1.0934 1.3975 1.0904 1.3976 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 10 10 19 8 8 8 9 9 10 7 7 12 3 3 7 4 4 6 9 9 16 8 8 14 8 8 15 12 12 18 13 13 18 11 11 21 11 11 22 14 14 15 5 5 6 19 19 24 16 16 23 17 17 23 1 1 21 20 20 26 20 20 27 24 24 28 25 25 28 2 2 26 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 32 32 9 10 29 10 29 29 12 13 13 7 11 11 6 7 7 16 17 17 14 30 30 15 31 31 18 33 33 18 34 34 21 35 35 22 36 36 15 37 37 6 20 20 24 25 25 23 38 38 23 39 39 21 22 22 26 40 40 27 41 41 28 42 42 28 43 43 26 27 27 125.6301 116.8593 117.4687 111.4152 108.8669 109.0061 114.8301 107.9868 104.3819 118.8499 121.2258 119.9199 121.3637 121.7012 116.9335 124.4959 120.3606 115.1435 118.0516 121.8425 120.0879 119.8847 120.3178 119.7871 119.841 120.6223 119.5363 120.2242 119.7654 120.0096 120.2825 119.7185 119.9988 120.277 119.5529 120.1696 120.1272 120.4317 119.4355 119.8444 120.0639 120.0909 122.9538 124.4331 112.585 121.3953 117.9863 120.5792 118.606 120.7085 120.6848 118.7848 120.646 120.5692 118.9731 118.9197 122.107 119.8949 120.4702 119.6336 119.9639 119.871 120.1633 118.7107 120.6224 120.6669 118.6309 120.6702 120.6977 118.8849 118.9009 122.2141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 32 32 10 10 32 32 9 9 10 10 29 29 8 8 10 10 29 29 8 8 9 9 29 29 7 7 13 13 7 7 12 12 3 3 7 7 9 9 17 17 9 9 16 16 8 8 30 30 8 8 31 31 12 12 33 33 13 13 34 34 11 11 35 35 11 11 36 36 5 5 6 6 19 19 25 25 19 19 24 24 16 16 38 38 17 17 39 39 20 20 40 40 20 20 41 41 24 24 42 42 25 25 43 43 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 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 10 10 10 10 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 7 4 7 5 20 5 20 12 13 12 13 12 13 3 11 3 11 3 11 4 6 4 6 4 6 14 30 14 30 15 31 15 31 16 17 16 17 21 35 21 35 22 36 22 36 18 33 18 33 18 34 18 34 15 37 15 37 14 37 14 37 23 38 23 38 23 39 23 39 24 25 24 25 26 40 26 40 27 41 27 41 1 22 1 22 1 21 1 21 28 42 28 42 28 43 28 43 2 27 2 27 2 26 2 26 6.58 -173.3836 -170.9986 9.0378 8.2165 -173.6332 -174.2182 3.9321 -144.7766 35.9861 87.5825 -91.6548 -25.704 155.0586 -89.9946 90.4515 34.3526 -145.2013 150.327 -29.2268 -101.7754 78.1899 132.5432 -47.4915 14.515 -165.5197 -179.7279 -0.9036 -0.4804 178.3439 179.8687 0.1093 0.6395 -179.1199 -31.6414 146.8144 147.9108 -33.6333 179.6775 -0.0868 1.1935 -178.5708 -179.1328 0.0011 -0.7077 178.4261 -0.0204 179.6611 -178.851 0.8305 -0.2993 179.8985 179.4628 -0.3394 0.3613 -179.9662 -179.3195 0.3531 -0.201 -179.8734 179.6007 -0.0718 -0.8007 179.505 178.9621 -0.7321 -0.1487 179.7877 -179.2912 0.6453 -130.4285 47.3057 51.4533 -130.8125 178.3394 -1.2425 0.6635 -178.9184 -178.7081 0.8045 -0.9546 178.558 -179.8926 -0.0694 -0.1982 179.625 -179.632 0.5447 0.4315 -179.3918 0.0066 -179.9018 179.592 -0.3164 0.5629 -179.8289 -178.9483 0.66 179.6988 -0.3972 -0.3928 179.5112 -179.9847 0.1113 0.4071 -179.4969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108511 LenC2= 16822 LenP2D= 51331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.95D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00342 0.00473 0.00778 0.00859 0.00928 0.01404 0.01478 0.01653 0.01704 0.02019 0.02045 0.02065 0.02073 0.02076 0.02086 0.02091 0.02091 0.02105 0.02108 0.02108 0.02111 0.02113 0.02115 0.02116 0.02117 0.02121 0.02122 0.02123 0.02124 0.02127 0.02132 0.02136 0.02149 0.03099 0.03608 0.04000 0.04874 0.05419 0.06092 0.07041 0.15533 0.15741 0.15939 0.15967 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16014 0.16019 0.16061 0.16215 0.18801 0.19960 0.20081 0.21978 0.21996 0.22003 0.22011 0.22283 0.23027 0.23361 0.23512 0.24032 0.24314 0.24530 0.24599 0.24929 0.25000 0.25002 0.25181 0.25758 0.27456 0.28243 0.29147 0.30088 0.30971 0.31369 0.32549 0.33258 0.34277 0.34330 0.34421 0.34431 0.34657 0.34719 0.34723 0.34757 0.34762 0.34770 0.34817 0.34834 0.34932 0.35756 0.37696 0.41123 0.41572 0.41597 0.41728 0.41750 0.41945 0.42115 0.43064 0.43928 0.45151 0.45344 0.45537 0.45592 0.45824 0.46003 0.46033 0.46095 0.46173 0.47216 0.47903 0.49615 0.64454 0.84378 0.98259 1.02358 RFO step: Lambda=-4.97770288D-08. 1 2 0.00132406 0.00000071 0.00000035 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.42810 3.43981 2.41888 2.36823 2.37783 2.64399 2.67874 1.95767 2.92056 2.89355 2.96241 2.08299 2.67912 2.67877 2.81701 2.69069 2.68871 2.66829 2.07155 2.66965 2.07095 2.67226 2.07010 2.67109 2.07026 2.65633 2.06780 2.66240 2.06696 2.07000 2.85283 2.68588 2.68276 2.66786 2.06618 2.66458 2.06611 2.66750 2.07070 2.66052 2.06863 2.66176 2.06648 2.66413 2.06620 2.22409 1.97104 2.08673 1.92490 1.89079 1.88353 2.04483 1.91239 1.79822 2.07248 2.12636 2.08366 2.10747 2.08863 2.08652 2.20608 2.07533 2.00117 2.05908 2.14756 2.07639 2.10011 2.08820 2.09451 2.09688 2.09987 2.08643 2.09736 2.08929 2.09652 2.10033 2.08816 2.09470 2.11167 2.06701 2.10451 2.10596 2.11020 2.06678 2.08800 2.09751 2.09766 2.15179 2.12888 2.00235 2.17097 2.03404 2.07804 2.06968 2.11231 2.10119 2.07387 2.10855 2.10077 2.07708 2.07734 2.12877 2.10333 2.12684 2.05281 2.11274 2.06133 2.10911 2.07520 2.10631 2.10167 2.06902 2.11095 2.10321 2.07644 2.07875 2.12799 0.10543 -2.99828 -2.97991 0.19956 0.14774 -3.01281 -3.05342 0.06922 -2.49066 0.69089 1.53345 -1.56818 -0.40217 2.77939 -1.57419 1.53114 0.59898 -2.57888 2.63805 -0.53980 -1.54742 1.55934 2.54553 -0.63089 0.44513 -2.73129 -3.10703 0.00533 -0.00440 3.10796 3.10887 -0.03452 0.00748 -3.13590 -0.11484 3.00785 3.06262 -0.09788 3.13264 -0.00979 0.00916 -3.13327 -3.12647 -0.00888 -0.00396 3.11363 -0.00223 3.13307 -3.11447 0.02082 -0.00398 3.13986 3.13939 0.00004 0.00577 -3.14050 -3.12950 0.00741 -0.00267 -3.13959 3.13666 -0.00025 -0.00640 3.13495 3.13605 -0.00579 -0.00377 3.13535 -3.12195 0.01718 -2.95641 0.16796 0.20386 -2.95495 3.13053 0.01118 0.00657 -3.11279 -3.13547 0.00076 -0.01014 3.12609 -3.14065 -0.00164 0.00119 3.14020 -3.13748 0.00669 0.00657 -3.13244 0.00199 -3.13498 3.12226 -0.01471 0.00498 -3.13754 -3.13111 0.00956 3.13827 -0.00738 -0.00793 3.12960 3.14146 0.00393 0.00079 -3.13675 0.00003 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00003 0.00005 -0.00004 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 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 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 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-0.00008 -0.00018 0.00030 0.00011 0.00002 -0.00017 -0.00004 -0.00007 0.00013 0.00011 0.00013 0.00009 -0.00007 -0.00010 -0.00004 -0.00004 -0.00006 -0.00007 0.00004 0.00001 0.00014 0.00011 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00011 -0.00004 -0.00008 -0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00050 0.00053 0.00054 0.00058 -0.00003 0.00006 -0.00007 0.00003 0.00004 0.00007 0.00007 0.00011 0.00007 0.00001 0.00000 -0.00006 0.00000 0.00006 0.00002 0.00008 0.00002 0.00002 -0.00008 -0.00007 -0.00003 -0.00012 -0.00006 -0.00015 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00008 0.00006 0.00014 0.00016 0.00003 -0.00003 -0.00003 0.00003 0.00011 -0.00002 -0.00002 0.00004 0.00011 -0.00010 -0.00002 0.00003 0.00005 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00002 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00019 0.00014 0.00002 -0.00002 0.00020 -0.00002 -0.00021 0.00014 -0.00009 0.00002 0.00001 -0.00002 -0.00007 -0.00006 0.00015 -0.00006 0.00008 -0.00002 -0.00006 0.00004 0.00002 0.00003 0.00003 -0.00006 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00011 0.00013 -0.00001 -0.00012 0.00009 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00010 0.00011 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00010 0.00007 0.00069 0.00067 0.00187 0.00196 0.00125 0.00133 0.00098 0.00087 0.00110 0.00099 0.00112 0.00101 0.00031 0.00078 0.00041 0.00088 0.00026 0.00073 -0.00094 -0.00092 -0.00093 -0.00091 -0.00092 -0.00090 -0.00004 -0.00002 0.00006 0.00009 0.00004 -0.00007 -0.00007 -0.00018 0.00035 0.00025 -0.00012 -0.00021 0.00002 -0.00001 0.00011 0.00008 0.00006 0.00009 -0.00004 -0.00001 -0.00003 -0.00002 -0.00005 -0.00005 0.00003 0.00001 0.00015 0.00013 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00010 -0.00003 -0.00007 -0.00001 -0.00004 -0.00004 -0.00007 -0.00006 0.00021 0.00027 0.00013 0.00018 0.00002 0.00005 -0.00004 -0.00001 0.00003 0.00009 0.00008 0.00014 0.00006 0.00001 0.00000 -0.00005 0.00001 0.00005 0.00001 0.00005 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00012 -0.00011 -0.00018 0.00005 0.00005 0.00005 0.00005 -0.00001 -0.00002 0.00006 0.00005 3.42824 3.43997 2.41890 2.36820 2.37780 2.64402 2.67885 1.95765 2.92054 2.89359 2.96252 2.08288 2.67909 2.67881 2.81705 2.69069 2.68875 2.66830 2.07158 2.66963 2.07096 2.67226 2.07011 2.67113 2.07027 2.65633 2.06780 2.66239 2.06694 2.07001 2.85285 2.68590 2.68279 2.66786 2.06619 2.66459 2.06613 2.66748 2.07068 2.66051 2.06864 2.66177 2.06649 2.66413 2.06621 2.22391 1.97118 2.08674 1.92488 1.89099 1.88350 2.04462 1.91253 1.79813 2.07250 2.12637 2.08364 2.10740 2.08857 2.08667 2.20601 2.07542 2.00116 2.05902 2.14760 2.07641 2.10014 2.08823 2.09445 2.09689 2.09986 2.08644 2.09735 2.08928 2.09654 2.10033 2.08815 2.09471 2.11165 2.06701 2.10453 2.10594 2.11020 2.06680 2.08799 2.09752 2.09766 2.15168 2.12901 2.00234 2.17086 2.03413 2.07807 2.06968 2.11232 2.10118 2.07386 2.10858 2.10075 2.07706 2.07733 2.12879 2.10331 2.12674 2.05292 2.11271 2.06134 2.10912 2.07518 2.10635 2.10164 2.06901 2.11097 2.10320 2.07641 2.07874 2.12803 0.10553 -2.99821 -2.97922 0.20023 0.14961 -3.01085 -3.05217 0.07056 -2.48969 0.69176 1.53455 -1.56719 -0.40104 2.78040 -1.57387 1.53192 0.59939 -2.57800 2.63832 -0.53907 -1.54836 1.55842 2.54460 -0.63181 0.44421 -2.73219 -3.10707 0.00531 -0.00433 3.10804 3.10891 -0.03458 0.00742 -3.13608 -0.11449 3.00810 3.06250 -0.09809 3.13266 -0.00980 0.00927 -3.13318 -3.12641 -0.00880 -0.00399 3.11362 -0.00225 3.13305 -3.11453 0.02077 -0.00395 3.13987 3.13954 0.00017 0.00576 -3.14049 -3.12951 0.00743 -0.00267 -3.13961 3.13669 -0.00025 -0.00650 3.13491 3.13598 -0.00580 -0.00382 3.13531 -3.12201 0.01711 -2.95619 0.16823 0.20399 -2.95477 3.13055 0.01122 0.00653 -3.11280 -3.13545 0.00085 -0.01007 3.12623 -3.14059 -0.00163 0.00119 3.14015 -3.13747 0.00675 0.00658 -3.13239 0.00197 -3.13501 3.12221 -0.01476 0.00493 -3.13766 -3.13122 0.00938 3.13832 -0.00733 -0.00789 3.12966 3.14144 0.00391 0.00084 -3.13669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.005426 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.018088e-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 R41 R42 R43 R44 R45 1 2 3 4 5 6 6 6 7 7 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 24 24 25 25 26 26 27 27 23 28 9 10 19 10 19 32 8 9 10 29 12 13 11 16 17 14 30 15 31 18 33 18 34 21 35 22 36 37 20 24 25 23 38 23 39 26 40 27 41 28 42 28 43 1.8141 1.8203 1.28 1.2532 1.2583 1.3991 1.4175 1.036 1.5455 1.5312 1.5676 1.1023 1.4177 1.4175 1.4907 1.4239 1.4228 1.412 1.0962 1.4127 1.0959 1.4141 1.0954 1.4135 1.0955 1.4057 1.0942 1.4089 1.0938 1.0954 1.5097 1.4213 1.4197 1.4118 1.0934 1.41 1.0933 1.4116 1.0958 1.4079 1.0947 1.4085 1.0935 1.4098 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 10 10 19 8 8 8 9 9 10 7 7 12 3 3 7 4 4 6 9 9 16 8 8 14 8 8 15 12 12 18 13 13 18 11 11 21 11 11 22 14 14 15 5 5 6 19 19 24 16 16 23 17 17 23 1 1 21 20 20 26 20 20 27 24 24 28 25 25 28 2 2 26 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 19 32 32 9 10 29 10 29 29 12 13 13 7 11 11 6 7 7 16 17 17 14 30 30 15 31 31 18 33 33 18 34 34 21 35 35 22 36 36 15 37 37 6 20 20 24 25 25 23 38 38 23 39 39 21 22 22 26 40 40 27 41 41 28 42 42 28 43 43 26 27 27 127.4312 112.9321 119.5605 110.2887 108.3341 107.9181 117.1601 109.5717 103.0304 118.7443 121.8317 119.3849 120.7489 119.6699 119.5487 126.3989 118.9079 114.6588 117.9765 123.0462 118.9686 120.3274 119.6448 120.0065 120.1426 120.3138 119.5435 120.1698 119.7072 120.1219 120.3399 119.6426 120.0174 120.9895 118.4307 120.5798 120.6626 120.9058 118.4177 119.6336 120.1787 120.1871 123.2887 121.9757 114.7264 124.3877 116.5421 119.0631 118.5837 121.0267 120.3896 118.8238 120.8109 120.3652 119.0079 119.0227 121.9693 120.5117 121.8591 117.6175 121.0509 118.1055 120.8429 118.9002 120.6825 120.4168 118.5464 120.9488 120.5048 118.9714 119.1034 121.9248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 32 32 10 10 32 32 9 9 10 10 29 29 8 8 10 10 29 29 8 8 9 9 29 29 7 7 13 13 7 7 12 12 3 3 7 7 9 9 17 17 9 9 16 16 8 8 30 30 8 8 31 31 12 12 33 33 13 13 34 34 11 11 35 35 11 11 36 36 5 5 6 6 19 19 25 25 19 19 24 24 16 16 38 38 17 17 39 39 20 20 40 40 20 20 41 41 24 24 42 42 25 25 43 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 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 10 10 10 10 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 23 23 23 23 23 23 23 23 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 7 4 7 5 20 5 20 12 13 12 13 12 13 3 11 3 11 3 11 4 6 4 6 4 6 14 30 14 30 15 31 15 31 16 17 16 17 21 35 21 35 22 36 22 36 18 33 18 33 18 34 18 34 15 37 15 37 14 37 14 37 23 38 23 38 23 39 23 39 24 25 24 25 26 40 26 40 27 41 27 41 1 22 1 22 1 21 1 21 28 42 28 42 28 43 28 43 2 27 2 27 2 26 2 6.0408 -171.7887 -170.7362 11.4342 8.4647 -172.6211 -174.9479 3.9662 -142.7045 39.585 87.8603 -89.8502 -23.0424 159.2472 -90.1942 87.728 34.3189 -147.759 151.1494 -30.9285 -88.6607 89.3437 145.848 -36.1475 25.5043 -156.4913 -178.0196 0.3051 -0.2519 178.0728 178.125 -1.9776 0.4288 -179.6737 -6.5798 172.337 175.4754 -5.6078 179.4873 -0.5609 0.5251 -179.5231 -179.1333 -0.5089 -0.2267 178.3977 -0.1276 179.5116 -178.4463 1.1929 -0.228 179.9007 179.8737 0.0025 0.3305 -179.9376 -179.3072 0.4247 -0.1531 -179.885 179.7177 -0.0143 -0.3666 179.6191 179.6825 -0.3317 -0.2163 179.6422 -178.8743 0.9841 -169.3896 9.6236 11.6805 -169.3063 179.3662 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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7.232112 3.457992 7.644528 6.817482 8.548437 7.816113 2.180769 3.930303 8.627260 8.657912 8.861968 1.093375 3.453794 2.179520 7.963323 10.242813 8.633604 10.784317 10.037186 6.106948 7.873149 6.369578 6.649445 9.367309 8.147667 2.525925 5.023677 9.490894 0.000000 2.914641 13.289903 5.832446 6.935501 9.465013 7.444612 5.081877 5.387183 4.738628 6.513670 3.455201 5.490570 6.119313 6.290151 6.842004 3.924363 2.181357 6.921969 8.835881 9.701328 3.453849 1.093340 2.177667 9.388431 11.092681 10.522172 12.074918 11.794999 4.499504 5.314535 6.406033 7.142957 6.688956 7.587801 5.018442 2.489581 7.714615 4.349685 0.000000 9.190882 4.940512 2.605044 4.929552 4.107723 2.642322 4.323225 5.067868 3.747909 3.869329 4.955836 6.400824 4.818548 7.327647 5.998103 5.104795 6.256552 7.159988 2.869705 2.205658 6.459913 7.410898 7.475467 1.095765 3.456479 2.151118 3.931619 3.408629 5.234757 6.863150 3.966890 1.930657 8.351253 6.186765 4.363542 6.536757 8.089639 6.871715 8.394862 0.000000 12.933929 4.973978 6.265361 5.328620 2.450432 4.029067 6.481359 6.915367 6.911375 5.112667 8.370580 7.720289 6.875878 8.414579 7.651005 8.992731 9.327897 8.388426 2.638185 2.162857 10.387211 10.683334 11.139108 3.430659 1.094672 3.922105 2.181911 3.424788 7.216734 7.998282 6.516417 4.522786 9.169230 7.896439 8.483156 9.148852 9.130777 10.978247 11.468751 4.353393 0.000000 10.857428 2.917107 4.795549 7.304443 5.853913 4.993595 6.767542 7.368561 6.046375 6.305340 7.068847 8.719219 6.848025 9.499692 7.821264 6.861521 8.452077 9.104584 4.770433 3.453910 8.070871 9.469598 9.281850 2.182592 3.921184 1.093532 3.450976 2.177031 7.697366 9.270680 5.865287 4.362199 10.548747 7.721909 5.896682 8.860821 9.911160 8.201650 10.512366 2.477774 5.015571 0.000000 14.190488 2.922992 7.471481 7.623678 4.882298 5.883124 8.349888 8.778756 8.412554 7.175964 9.798790 9.768887 8.454226 10.399917 9.180512 10.115690 10.953990 10.133345 4.673836 3.455818 11.479450 12.231633 12.448718 3.929871 2.181960 3.451273 1.093386 2.178975 9.199676 10.182145 7.844593 6.009438 11.248153 9.174251 9.381833 10.966149 10.810812 11.872793 13.130403 5.024798 2.531425 4.348327 0.000000 0.1984354 0.0689044 0.0574965 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= 292 293 293 293 293 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108511 LenC2= 16686 LenP2D= 50804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.17D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 291 292 292 292 292 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2045.71775463791 -2045.24831275074 0.469441887171 -2045.55442649282 -0.306113742083 -2044.50746047788 1.046966014937 -2046.21500129161 -1.707540813725 -2046.17951623681 0.035485054803 -2046.24452216201 -0.065005925208 -2046.25283449569 -0.008312333674 -2046.25325851350 -0.000424017810 -2046.25328471126 -0.000026197764 -2046.25329545492 -0.000010743661 -2046.25345844522 -0.000162990298 -2046.25347016702 -0.000011721799 -2046.25346583104 0.000004335980 -2046.25347077265 -0.000004941607 -2046.25347093526 -0.000000162613 -2046.25347093789 -0.000000002628 -2046.25347093813 -0.000000000246 -2046.25347093807 0.000000000060 -2046.25347093809 -0.000000000015 -2046.25347094 20 2.039745338362e+03 -1.004610958035e+04 3.342291814687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 402653184 MDV= 402435051 LenX= 402435051 LenY= 402328334 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49253194e+00 1.44363841e+00 -3.46807086e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 17 8 8 8 7 6 6 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 1 1 0.044075601 -0.005120487 -0.008234058 -0.024596429 0.018938652 -0.033598606 -0.047122780 0.016285148 -0.062672822 -0.010826229 -0.053543175 0.048991149 -0.035856763 -0.040746646 0.052464468 0.001342552 0.006672845 -0.005414264 0.013239164 -0.016170514 0.005646966 0.002904252 -0.002293630 -0.001151355 0.041892868 -0.014343897 0.053236293 0.002446285 0.043296320 -0.049627015 -0.009314751 0.000291880 -0.001259708 0.001671512 -0.004660820 0.004815539 -0.003053422 0.002409858 -0.006446409 0.001982356 -0.000397479 0.010965095 -0.002998423 0.009033536 -0.005274314 -0.004542162 -0.001360080 -0.009249843 -0.000848800 0.001066661 0.011438796 -0.000020614 0.009774513 0.005615604 0.038948341 0.037763581 -0.042443491 0.004936477 -0.003424192 0.009185533 -0.003052062 -0.003080994 -0.007831367 0.001809785 0.003541639 0.006997217 -0.020628540 0.002733138 0.004596172 0.009359208 -0.001946309 -0.002625879 -0.005489153 -0.000350971 0.007684271 0.004195622 -0.002459701 -0.006000024 -0.005206492 0.002339705 0.005609589 0.012253511 -0.009103165 0.015436860 -0.011133631 0.009763787 -0.006099331 0.001025360 -0.003787148 0.000589826 0.000244079 0.000244454 -0.003412072 -0.000153786 -0.008708565 0.005501445 0.000828425 0.000038822 0.003720479 -0.000790413 0.003390938 -0.001711185 -0.000765671 0.000138991 0.000389740 -0.000077768 0.000260216 0.000708190 0.000112598 0.003776565 0.002196693 0.001424331 -0.000964589 -0.001334085 0.001866318 0.000603363 0.000743436 0.001715051 -0.000785993 -0.000319597 0.000230404 -0.000616091 0.000923092 -0.000151753 0.000014015 -0.002408844 -0.001874459 0.001485822 -0.000342184 0.062672822 0.017351595 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2046.28484666404 -2046.28485997410 -0.000013310055 -2046.28486205537 -0.000002081273 -2046.28497490777 -0.000112852405 -2046.28498231592 -0.000007408149 -2046.28497386907 0.000008446854 -2046.28498374925 -0.000009880177 -2046.28498410399 -0.000000354747 -2046.28498410632 -0.000000002323 -2046.28498410662 -0.000000000302 -2046.28498410659 0.000000000030 -2046.28498411 11 2.038178053949e+03 -9.969517608090e+03 3.304879320556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341376 IEndB= 341376 NGot= 402653184 MDV= 402435051 LenX= 402435051 LenY= 402328334 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74384 1.22401 0.97477 1.01011 1.09158 0.92773 1.78345 1.80165 1.80225 0.22870 0.22780 0.22714 0.67902 0.90479 0.91930 0.58365 0.95760 0.93481 0.74384 1.22402 0.97465 1.01029 1.08929 0.92829 1.79744 1.80088 1.78915 0.22763 0.22793 0.22834 0.85674 0.89435 0.75063 0.85336 0.94730 0.70017 1.13249 0.85919 0.96501 0.89161 1.20124 0.99779 1.17995 0.35343 0.37515 0.32946 1.13255 0.85910 0.98132 0.85478 1.30716 1.00943 1.04990 0.40149 0.30785 0.26033 1.13255 0.85912 0.97972 0.85812 1.25023 1.00041 1.11613 0.38350 0.34063 0.27696 1.15918 0.83100 0.82723 0.75069 0.97611 1.10330 1.04003 0.11180 0.40240 0.24047 1.17423 0.81387 0.71147 0.76864 0.88463 0.89972 0.88330 0.19038 0.12353 0.11424 1.17441 0.81391 0.75261 0.40117 0.79853 0.87283 0.90101 0.18287 -0.22393 -0.15684 1.17465 0.81364 0.78742 0.41592 0.89846 0.66647 0.88312 -0.00872 0.16098 0.06731 1.17456 0.81396 0.78754 0.26764 0.87916 0.77012 0.81894 0.06067 0.11740 0.07897 1.17434 0.81384 0.75217 0.47193 0.89306 0.79985 0.92000 -0.14524 0.22793 -0.23871 1.17439 0.81404 0.75311 0.55590 0.77329 0.94019 0.89894 0.23593 0.16678 0.09171 1.17437 0.81402 0.75121 0.55677 0.77435 0.90953 0.93298 0.23889 0.01038 0.21586 1.17442 0.81413 0.75647 0.52745 0.76318 0.91067 0.92872 0.23172 -0.04264 0.15826 1.17442 0.81412 0.75625 0.52825 0.76386 0.93282 0.90653 0.22400 0.11237 0.00657 1.17441 0.81398 0.75697 0.55918 0.93438 0.73005 0.93719 0.10076 0.20878 0.12290 1.17440 0.81393 0.75588 0.57876 0.91254 0.74039 0.95104 0.01422 0.21524 0.16930 1.17443 0.81416 0.75634 0.53976 0.76218 0.93330 0.90542 0.21793 0.09999 0.03575 1.17454 0.81399 0.79309 0.23810 0.84039 0.75497 0.88769 0.08962 0.14834 0.06189 1.17435 0.81389 0.75073 0.49339 0.91886 0.79854 0.88900 -0.17199 0.21560 -0.12900 1.17437 0.81406 0.75257 0.54237 0.90486 0.77084 0.94352 -0.03401 0.21624 0.13040 1.17437 0.81405 0.75222 0.53275 0.93235 0.77423 0.91335 0.10090 0.22362 0.00601 1.17454 0.81393 0.75605 0.64860 0.77340 0.79948 0.94798 -0.03635 0.23743 -0.00464 1.17438 0.81398 0.75197 0.57793 0.94954 0.76026 0.90043 0.17316 0.22622 -0.00658 1.17440 0.81400 0.75665 0.56236 0.91894 0.74451 0.94041 0.06794 0.20117 0.14459 1.17437 0.81407 0.75262 0.52530 0.89861 0.78305 0.93658 -0.03713 0.22168 0.16284 1.17438 0.81407 0.75303 0.53346 0.95357 0.77843 0.88706 0.17363 0.20896 -0.05861 1.17454 0.81396 0.75563 0.63387 0.90106 0.80846 0.81427 -0.01402 0.22668 -0.01856 0.50950 0.22233 0.51460 0.23581 0.51501 0.23167 0.47245 0.15452 0.51519 0.25240 0.51531 0.25417 0.50895 0.20799 0.51539 0.23241 0.51516 0.25035 0.51022 0.22422 0.51012 0.22534 0.51427 0.23785 0.50771 0.20961 0.51100 0.22975 0.51079 0.22723 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N C C 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 H H -0.022205 -0.044294 -0.285317 -0.163920 -0.197371 -0.442194 -0.564005 0.483420 0.140747 0.231033 0.330843 -0.404286 -0.378360 -0.222381 -0.219200 -0.338596 -0.325711 -0.239252 0.197361 0.246634 -0.215226 -0.223833 -0.110427 -0.321285 -0.324991 -0.232007 -0.217980 -0.095885 0.268177 0.249588 0.253325 0.373032 0.232419 0.230522 0.283052 0.252198 0.234490 0.265560 0.264533 0.247878 0.282675 0.259258 0.261978 0.00000 2.00803514e+00 1.04802058e+00 -6.29489298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1039 2.6638 -1.6000 5.9754 -180.2336 -175.8385 -174.3541 -6.5175 9.7870 10.7485 -3.4249 0.9703 2.4546 -6.5175 9.7870 10.7485 4.5595 21.6338 143.9807 33.2445 -13.0034 83.4641 125.4817 23.5557 57.9391 -23.3172 -16067.8832 -1776.2353 -5264.6432 566.2551 -1304.1618 607.9312 -286.8049 -1321.0150 -240.6395 -3175.7948 -3830.6073 -1208.8833 -108.1445 -375.3092 187.7012 0 -2046.2849841 9.048E-9 1.592E-5 -2.5463058,0.721362,1.8249438,-4.8455649,7.2763678,7.991259 C01 [X(C22H15Cl2N1O3)] 2.0080351 1.0480206 -0.6294893 @ 0.000024424 -0.000001623 -0.000011028 -0.000017075 0.000006163 -0.000023054 -0.000009629 -0.000019245 -0.000039224 -0.000009071 -0.000006644 -0.000005323 0.000024607 0.000002442 0.000002754 0.000043292 0.000026877 -0.000011629 0.000032808 -0.000011863 0.000036103 0.000011261 -0.000009845 -0.000002237 0.000015523 0.000057456 0.000024092 -0.000027895 -0.000055415 0.000016500 0.000007334 -0.000023610 -0.000012750 -0.000000132 0.000007391 -0.000017931 -0.000004818 0.000018049 0.000003643 0.000003126 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-0.000000955 0.000004685 0.000007012 -0.000001290 0.000004309 -0.000008031 -0.000008580 -0.000006569 0.000000561 397.1462999999997 AuxInfo=1/0/N:18,14,15,12,13,16,17,24,25,21,22,26,27,8,11,20,23,28,7,9,19,10,1,2,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1,27.1,28.1/rA:43ClClO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s6s7;s9;s8;s8;s12;s13;s11;s11;s14s15;s5s6;s19;s16;s17;s1s21s22;s20;s20;s24;s25;s2s26s27;s7;s12;s13;s6;s14;s15;s16;s17;s18;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000271267 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C22H15Cl2NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.1462999999997 0 1 AuxInfo=1/0/N:18,14,15,12,13,16,17,24,25,21,22,26,27,8,11,20,23,28,7,9,19,10,1,2,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1,27.1,28.1/rA:43ClClO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s6s7;s9;s8;s8;s12;s13;s11;s11;s14s15;s5s6;s19;s16;s17;s1s21s22;s20;s20;s24;s25;s2s26s27;s7;s12;s13;s6;s14;s15;s16;s17;s18;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30064.inp" -scrdir="/scratch/" chk=000271267-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 000271267 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 35 35 16 16 16 14 12 12 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 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000044 0.102383 0.026390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.136338e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2580.1752900298 326 756 326 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:18,14,15,12,13,16,17,24,25,21,22,26,27,8,11,20,23,28,7,9,19,10,1,2,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1,27.1,28.1/rA:43ClClO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s6s7;s9;s8;s8;s12;s13;s11;s11;s14s15;s5s6;s19;s16;s17;s1s21s22;s20;s20;s24;s25;s2s26s27;s7;s12;s13;s6;s14;s15;s16;s17;s18;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.764863 0.000000 6.807109 7.481722 0.000000 9.087832 9.085970 4.217290 0.000000 11.245903 6.839146 5.024701 2.918272 0.000000 9.038402 6.915926 2.696588 2.368355 2.355981 0.000000 7.041039 9.107378 2.446870 2.434627 4.484036 2.499056 0.000000 7.507036 9.594041 3.275531 3.217754 5.032705 3.268464 1.545493 0.000000 6.117851 8.670693 1.280014 3.712680 5.266793 2.966418 1.531200 2.524730 0.000000 8.435028 8.309446 3.006369 1.253212 2.963451 1.399140 1.567641 2.523934 2.644525 0.000000 4.628382 9.835042 2.397842 4.835785 6.692620 4.431589 2.611147 3.389200 1.490695 3.947016 0.000000 7.968972 10.824764 4.646886 3.528936 5.667741 4.321213 2.550666 1.417728 3.749131 3.319919 4.347101 0.000000 7.899536 9.036141 3.270532 4.276558 5.405346 3.594308 2.590165 1.417545 2.970273 3.379145 3.862610 2.447773 0.000000 8.746614 11.481533 5.685916 4.735681 6.539436 5.370030 3.857727 2.454647 4.908515 4.545301 5.442745 1.411996 2.826307 0.000000 8.680310 9.817764 4.630415 5.316430 6.315954 4.806521 3.883170 2.452839 4.342357 4.589351 5.062561 2.822636 1.412717 2.444222 0.000000 4.091757 9.743874 2.799319 6.043847 7.581827 5.281559 3.896816 4.654810 2.498186 5.073750 1.423852 5.700246 4.849659 6.709786 6.002800 0.000000 4.095489 11.173740 3.701297 5.110175 7.415665 5.304187 3.027429 3.557366 2.561196 4.488106 1.422802 4.069866 4.297425 5.116168 5.296110 2.452364 0.000000 9.079419 11.023907 5.683361 5.513372 6.835959 5.578169 4.383218 2.838543 5.151315 5.073349 5.746683 2.449562 2.451739 1.414099 1.413480 6.842973 5.651995 0.000000 10.401202 6.141037 3.918429 3.008755 1.258294 1.417527 3.868736 4.500697 4.358630 2.525456 5.815947 5.411299 4.704673 6.334809 5.745743 6.578174 6.706689 6.486227 0.000000 10.936649 4.634206 4.209564 4.473197 2.423686 2.465499 4.919512 5.515537 5.015493 3.813529 6.435629 6.591777 5.407337 7.432083 6.408474 6.924349 7.528980 7.356906 1.509655 0.000000 2.787080 10.978094 4.203663 7.216139 8.934347 6.653351 5.072036 5.733122 3.803001 6.337870 2.462581 6.606318 5.958603 7.541945 6.979770 1.405671 2.837014 7.710077 7.960763 8.317756 0.000000 2.785861 12.274329 4.855387 6.452250 8.795933 6.673595 4.435873 4.877790 3.845215 5.878844 2.460464 5.254136 5.513848 6.155816 6.375643 2.831126 1.408879 6.666002 8.070563 8.832926 2.467643 0.000000 1.814071 12.165866 5.032016 7.368040 9.452951 7.229679 5.264420 5.801808 4.303930 6.653478 2.814313 6.396387 6.219128 7.281291 7.123338 2.422381 2.426657 7.612592 8.598752 9.157429 1.411771 1.410037 0.000000 10.275618 4.102976 3.617870 5.201224 3.721419 2.918323 5.025571 5.678959 4.685775 4.286644 5.974916 6.935818 5.397595 7.794755 6.467723 6.192393 7.228694 7.595785 2.592854 1.421308 7.552699 8.430326 8.549183 0.000000 12.354245 4.098979 5.620013 5.455100 2.824436 3.738378 6.225781 6.718172 6.422126 5.000578 7.851946 7.688423 6.560681 8.423113 7.411983 8.334650 8.923673 8.303668 2.491960 1.419655 9.725218 10.240205 10.576685 2.448649 0.000000 11.148567 2.789476 4.712428 6.602068 4.878749 4.326203 6.373583 6.964377 5.887146 5.697117 7.071167 8.249089 6.525593 9.032198 7.494928 7.078592 8.394670 8.701905 3.873596 2.459656 8.373493 9.520468 9.490176 1.411578 2.827735 0.000000 13.099805 2.792357 6.388742 6.803900 4.230122 4.919870 7.361382 7.837733 7.352193 6.254250 8.723728 8.892299 7.519414 9.579734 8.325300 9.023181 9.899215 9.326516 3.806774 2.461594 10.386594 11.163119 11.360759 2.836533 1.407889 2.464079 0.000000 12.527791 1.820269 5.987059 7.270941 5.057774 5.129718 7.400196 7.920766 7.101204 6.520917 8.360795 9.116802 7.481204 9.830870 8.340776 8.449053 9.642577 9.484773 4.321103 2.813941 9.760268 10.818225 10.849888 2.428653 2.422121 1.408545 1.409797 0.000000 6.710228 10.042332 3.289019 2.469027 5.038008 3.321739 1.102269 2.156795 2.165721 2.109903 2.719577 2.613842 3.441163 4.015447 4.595405 4.095367 2.672481 4.828232 4.604579 5.768937 5.076066 4.011150 5.017786 5.940441 7.043914 7.303391 8.230028 8.318588 0.000000 7.974178 11.368881 5.095651 3.238626 5.757593 4.596207 2.732952 2.179233 4.066128 3.365961 4.550503 1.096215 3.440524 2.177975 3.918585 5.965283 4.070131 3.442332 5.650442 6.960848 6.798402 5.204006 6.455865 7.394205 8.045569 8.761768 9.318773 9.612971 2.366311 0.000000 7.833741 8.153677 2.580454 4.588246 5.319939 3.329973 2.810150 2.186008 2.695048 3.491666 3.687534 3.444956 1.095900 3.922160 2.173371 4.423517 4.457461 3.440430 4.414796 4.845803 5.623009 5.648301 6.126087 4.603932 6.044128 5.636963 6.868731 6.670516 3.815540 4.351446 0.000000 8.479500 6.595567 1.817793 3.211210 3.266034 1.035954 2.512258 3.258207 2.437956 2.039685 3.896185 4.527516 3.311146 5.537136 4.598333 4.561868 4.962821 5.571472 2.128738 2.604022 5.962526 6.278035 6.675656 2.520022 3.997599 3.874661 4.970103 4.895507 3.477104 4.945574 2.768450 0.000000 9.293044 12.468165 6.707684 5.314414 7.224102 6.263481 4.724016 3.444443 5.856373 5.335992 6.295481 2.174121 3.921712 1.095449 3.438825 7.594784 5.786511 2.180473 7.162425 8.337021 8.337646 6.718916 7.933178 8.788174 9.270004 10.045333 10.468536 10.798117 4.695685 2.503161 5.017563 6.521996 0.000000 9.177607 9.618942 5.063359 6.218055 6.866660 5.392070 4.762033 3.442873 4.998394 5.405600 5.701953 3.918166 2.174144 3.438321 1.095537 6.455352 6.065211 2.178866 6.221408 6.661682 7.413122 7.070776 7.670395 6.605158 7.585814 7.469133 8.351016 8.278044 5.562024 5.014080 2.494926 5.064324 4.346451 0.000000 4.963615 8.802385 2.435844 6.212593 7.333458 5.052883 4.191129 4.992159 2.667757 5.138717 2.169847 6.198677 4.992873 7.195747 6.187146 1.094233 3.436350 7.193584 6.232976 6.353317 2.176756 3.925167 3.423154 5.458603 7.731804 6.208785 8.290100 7.602926 4.600497 6.551047 4.346885 4.210029 8.154929 6.517742 0.000000 4.941765 11.458812 4.076512 4.542708 7.076330 5.144174 2.683263 3.035605 2.814757 4.114430 2.195311 3.231120 4.028682 4.312187 4.934817 3.452709 1.093786 5.057479 6.519976 7.518255 3.930483 2.155929 3.411125 7.418790 8.865216 8.676162 9.947041 9.840307 2.090751 3.077175 4.438249 4.993948 4.880798 5.834173 4.350326 0.000000 9.839177 11.713379 6.703096 6.514800 7.700505 6.580941 5.478529 3.933937 6.214854 6.125560 6.756039 3.442526 3.444260 2.181038 2.180569 7.800141 6.610518 1.095395 7.402485 8.220492 8.602820 7.530717 8.463695 8.474646 9.080026 9.514737 10.057258 10.235634 5.901123 4.347606 4.343583 6.574968 2.514504 2.512329 8.148969 6.016928 0.000000 2.916428 11.112865 4.859519 8.153935 9.689948 7.412224 6.040524 6.711257 4.678400 7.232112 3.457992 7.644528 6.817482 8.548437 7.816113 2.180769 3.930302 8.627260 8.657911 8.861967 1.093374 3.453794 2.179520 7.963323 10.242813 8.633604 10.784317 10.037186 6.106948 7.873149 6.369578 6.649445 9.367308 8.147667 2.525925 5.023677 9.490893 0.000000 2.914640 13.289903 5.832447 6.935501 9.465013 7.444613 5.081877 5.387184 4.738629 6.513671 3.455202 5.490571 6.119314 6.290152 6.842005 3.924362 2.181357 6.921969 8.835881 9.701328 3.453849 1.093339 2.177666 9.388431 11.092681 10.522172 12.074918 11.795000 4.499505 5.314536 6.406034 7.142957 6.688957 7.587801 5.018442 2.489582 7.714616 4.349685 0.000000 9.190882 4.940511 2.605044 4.929551 4.107722 2.642322 4.323225 5.067868 3.747909 3.869328 4.955836 6.400824 4.818548 7.327647 5.998103 5.104796 6.256552 7.159989 2.869704 2.205657 6.459914 7.410899 7.475467 1.095764 3.456478 2.151117 3.931619 3.408630 5.234757 6.863150 3.966890 1.930657 8.351252 6.186765 4.363542 6.536756 8.089638 6.871715 8.394862 0.000000 12.933928 4.973978 6.265361 5.328620 2.450432 4.029067 6.481359 6.915366 6.911375 5.112666 8.370579 7.720289 6.875877 8.414578 7.651004 8.992731 9.327897 8.388426 2.638185 2.162857 10.387211 10.683334 11.139108 3.430659 1.094672 3.922105 2.181911 3.424789 7.216734 7.998281 6.516417 4.522786 9.169230 7.896439 8.483155 9.148851 9.130776 10.978246 11.468751 4.353392 0.000000 10.857428 2.917106 4.795549 7.304442 5.853912 4.993595 6.767542 7.368561 6.046375 6.305340 7.068847 8.719219 6.848024 9.499692 7.821264 6.861522 8.452077 9.104584 4.770433 3.453909 8.070872 9.469598 9.281850 2.182592 3.921183 1.093532 3.450976 2.177031 7.697366 9.270680 5.865287 4.362199 10.548747 7.721910 5.896682 8.860821 9.911159 8.201650 10.512366 2.477774 5.015571 0.000000 14.190488 2.922992 7.471481 7.623678 4.882298 5.883124 8.349888 8.778755 8.412554 7.175964 9.798790 9.768887 8.454226 10.399917 9.180512 10.115690 10.953991 10.133346 4.673837 3.455819 11.479451 12.231633 12.448718 3.929871 2.181960 3.451273 1.093386 2.178975 9.199677 10.182145 7.844593 6.009439 11.248153 9.174251 9.381833 10.966149 10.810812 11.872792 13.130403 5.024797 2.531426 4.348327 0.000000 C22H15Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:18,14,15,12,13,16,17,24,25,21,22,26,27,8,11,20,23,28,7,9,19,10,1,2,6,3,5,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,26.1,27.1,28.1/rA:43ClClO1O1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s7;s4s6s7;s9;s8;s8;s12;s13;s11;s11;s14s15;s5s6;s19;s16;s17;s1s21s22;s20;s20;s24;s25;s2s26s27;s7;s12;s13;s6;s14;s15;s16;s17;s18;s21;s22;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1984354 0.0689044 0.0574965 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= 21321 NPrTT= 108511 LenC2= 16686 LenP2D= 50804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 7.17D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 292 292 292 292 293 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2045.76231745557 -2044.37882516641 1.383492289161 -2045.42077737292 -1.041952206506 -2045.87060779828 -0.449830425360 -2046.19812954767 -0.327521749398 -2046.25018572982 -0.052056182142 -2046.27723144421 -0.027045714395 -2046.28320642348 -0.005974979264 -2046.28442219937 -0.001215775898 -2046.28476624639 -0.000344047020 -2046.28478497201 -0.000018725618 -2046.28479435824 -0.000009386232 -2046.28494872488 -0.000154366633 -2046.28495926949 -0.000010544611 -2046.28495437380 0.000004895690 -2046.28495967726 -0.000005303460 -2046.28495992026 -0.000000243004 -2046.28495992397 -0.000000003703 -2046.28495992414 -0.000000000175 -2046.28495992430 -0.000000000165 -2046.28495992425 0.000000000054 -2046.28495992 21 2.038177973704e+03 -9.969517559106e+03 3.304879335447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341908 IEndB= 341908 NGot= 939524096 MDV= 939305431 LenX= 939305431 LenY= 939198714 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523336 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= 670000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 8.53D+02 9.87D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 2.62D+02 3.19D+00. 129 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 1.07D+00 1.74D-01. 129 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 1.29D-03 3.94D-03. 117 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 3.32D-07 3.23D-05. 22 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 4.70D-11 3.93D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 8.91D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 658 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.852 -4.602 295.664 17.046 -32.014 188.503 667.435 -27.626 579.427 56.305 -134.833 386.664 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7589.800S 2018-03-16T04:36:50.000+01:00 -100.73055 -100.71389 -18.79723 -18.76071 -18.75339 -14.04618 -10.03113 -10.02918 -10.02301 -10.00294 -9.98369 -9.95747 -9.95564 -9.95298 -9.95228 -9.95138 -9.94963 -9.94548 -9.93997 -9.93747 -9.93565 -9.93344 -9.92922 -9.92338 -9.92298 -9.92251 -9.92238 -9.92151 -9.20953 -9.19290 -7.03531 -7.02176 -7.02098 -7.01865 -7.00505 -7.00449 -0.99226 -0.97902 -0.95739 -0.86094 -0.84237 -0.82367 -0.80193 -0.79448 -0.77659 -0.74875 -0.72290 -0.71240 -0.70503 -0.69820 -0.69172 -0.66988 -0.62549 -0.59997 -0.59345 -0.57918 -0.56621 -0.55796 -0.55250 -0.53789 -0.52214 -0.50161 -0.49266 -0.48226 -0.46550 -0.44825 -0.44601 -0.44042 -0.43722 -0.42925 -0.42586 -0.41904 -0.41605 -0.41296 -0.40808 -0.40127 -0.39844 -0.39096 -0.38497 -0.37921 -0.37568 -0.36818 -0.36561 -0.36093 -0.35950 -0.34659 -0.34430 -0.34038 -0.33611 -0.32963 -0.32016 -0.31696 -0.31501 -0.29718 -0.29399 -0.27870 -0.27174 -0.25729 -0.25671 -0.25288 -0.24954 -0.24421 -0.24178 -0.23636 -0.23173 -0.20415 -0.13489 -0.10179 -0.08063 -0.06502 -0.06137 -0.05504 -0.04786 -0.03759 -0.03561 -0.02353 0.00783 0.05706 0.06533 0.07348 0.07898 0.08485 0.08785 0.09276 0.09637 0.10874 0.11878 0.11974 0.12590 0.13240 0.13409 0.13725 0.14202 0.14497 0.14543 0.14676 0.14888 0.15978 0.16535 0.17901 0.18138 0.18846 0.19520 0.20168 0.20797 0.21414 0.22640 0.23021 0.23492 0.23720 0.24512 0.24636 0.25857 0.26121 0.26321 0.26865 0.27082 0.27350 0.28101 0.28531 0.28891 0.29304 0.29685 0.30241 0.31268 0.31327 0.31633 0.31954 0.32246 0.32903 0.33005 0.33465 0.33977 0.34597 0.34845 0.35135 0.35512 0.35609 0.36112 0.36488 0.36702 0.37130 0.37753 0.37808 0.38151 0.38421 0.38908 0.39251 0.39600 0.39683 0.40044 0.40590 0.40877 0.41732 0.42079 0.43113 0.44108 0.44834 0.45677 0.46366 0.47002 0.47115 0.47749 0.48787 0.49432 0.49903 0.50487 0.50631 0.51532 0.52586 0.53046 0.54683 0.56077 0.57934 0.58156 0.58591 0.59765 0.59927 0.60557 0.60832 0.61342 0.62360 0.62390 0.63454 0.64867 0.66385 0.66667 0.67744 0.68106 0.68424 0.69374 0.69911 0.71337 0.71637 0.73307 0.74273 0.74896 0.76408 0.76950 0.77360 0.78551 0.80661 0.81677 0.82198 0.83264 0.85356 0.87543 0.87903 0.89673 0.90379 0.91214 0.91430 0.93980 0.94855 0.95298 0.96382 0.97009 0.97588 0.98923 1.00359 1.00952 1.01546 1.03390 1.04648 1.06097 1.06756 1.08251 1.09356 1.11188 1.12394 1.13718 1.16247 1.18191 1.19213 1.19915 1.23814 1.25328 1.27010 1.29256 1.30336 1.35356 1.35623 1.38721 1.41842 1.44067 1.45211 1.50407 1.67566 1.70254 1.75934 5.84805 5.86414 5.88088 5.88311 5.89640 5.89883 8.78648 8.79822 22.23893 22.28355 22.34002 22.45937 22.46575 22.46682 22.52887 22.54067 22.54845 22.55025 22.55570 22.56140 22.63686 22.64309 22.65317 22.65906 22.66604 22.67530 22.68175 22.74176 22.75919 22.76527 31.49830 41.53182 41.54561 41.55043 217.68879 217.70013 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O O N C C 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 H H -0.022236 -0.044334 -0.285299 -0.163921 -0.197282 -0.442106 -0.564192 0.483272 0.140752 0.231063 0.330844 -0.404248 -0.378050 -0.222341 -0.219343 -0.338637 -0.325815 -0.239220 0.197218 0.246744 -0.215259 -0.223793 -0.110365 -0.321351 -0.324960 -0.231995 -0.218011 -0.095835 0.268226 0.249586 0.253228 0.373043 0.232394 0.230572 0.283061 0.252279 0.234473 0.265553 0.264509 0.247903 0.282652 0.259246 0.261974 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 24 25 26 27 28 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C -0.022236 -0.044334 -0.285299 -0.163921 -0.197282 -0.069063 -0.295966 0.483272 0.140752 0.231063 0.330844 -0.154662 -0.124822 0.010053 0.011228 -0.055576 -0.073536 -0.004747 0.197218 0.246744 0.050294 0.040716 -0.110365 -0.073448 -0.042308 0.027251 0.043964 -0.095835 0.00000 -1.76084846e+00 -6.68245460e-01 1.40694574e+00 3.93852133e+02 -4.60153494e+00 2.95664359e+02 1.70464432e+01 -3.20138868e+01 1.88502829e+02 -4.1234 -2.4062 0.0014 0.0016 0.0020 2.2965 14.5482 16.4920 23.3967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4508 16.4118 23.2900 25.2826 31.2392 31.9601 45.4284 71.9156 80.9982 93.8416 98.7685 140.2049 150.3975 159.3931 203.5414 208.4045 229.9054 247.9938 254.8376 272.7217 299.5396 306.9849 320.9047 372.8800 391.0574 402.4449 404.1303 406.8639 427.9831 469.9126 471.6475 482.8583 506.1351 526.9987 535.3002 580.8109 613.4056 622.1034 622.4106 663.1308 676.7076 695.2833 698.5809 710.6233 721.7638 729.8781 749.5964 767.7999 815.5756 826.4366 832.6511 835.9421 850.1975 854.1059 861.1720 869.0789 882.5129 923.5258 930.6575 962.3064 963.0343 979.1724 988.4289 990.2053 991.6476 995.5566 997.6976 999.7293 1015.5499 1029.0045 1069.1091 1074.1994 1079.6863 1087.7040 1114.1529 1115.4692 1164.0852 1173.8835 1177.0594 1187.4489 1195.1321 1197.1493 1218.2895 1245.2119 1253.0777 1295.1775 1305.1797 1328.4253 1337.8250 1371.5672 1373.1332 1382.8230 1397.5172 1403.4605 1441.1912 1469.6362 1476.2067 1479.1301 1494.5128 1532.7667 1574.1986 1579.2150 1592.7970 1596.0298 1596.3740 1605.3122 1632.6457 1665.2741 3064.0234 3127.5211 3130.4028 3136.6690 3142.4558 3152.3160 3156.8904 3158.5904 3159.8862 3168.7383 3171.9833 3177.1583 3177.7070 3180.7327 3285.2204 8.0696 6.8014 4.1178 4.9423 5.7859 5.3102 7.0542 9.9023 9.5877 10.5102 8.3143 9.3679 10.1999 6.5898 7.5980 7.1986 8.2410 8.4151 7.0783 7.6960 5.3789 6.6325 9.9227 12.4964 7.3142 2.8266 2.8476 2.8785 7.8870 3.6539 3.8380 3.7022 6.0968 7.0312 6.8017 6.3926 6.4648 7.1472 7.1501 5.7222 4.9309 4.4276 3.4411 2.8109 4.3592 3.8038 3.0365 2.5163 1.7844 1.4703 3.9216 1.4844 1.2757 1.5579 1.7602 4.5263 1.7362 2.4336 2.0208 1.3891 1.4017 1.4338 4.4974 1.4365 1.3810 4.3343 3.4185 1.4532 3.1960 2.3196 5.6357 2.9171 2.5337 1.6469 1.3683 1.3578 3.2275 1.5875 1.3977 1.1608 1.1257 1.1959 1.6083 2.7619 2.7242 1.3213 1.3105 1.5070 1.4101 5.3465 4.5586 7.9754 3.7644 4.3051 2.1797 2.2962 2.3551 2.1830 2.6004 5.5343 7.0706 7.2502 6.0185 6.0533 6.0324 6.0158 3.5813 6.6007 1.0834 1.0853 1.0881 1.0903 1.0920 1.0964 1.0890 1.0885 1.0887 1.1016 1.0955 1.0967 1.0972 1.0979 1.0804 0.0010 0.0011 0.0013 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