Gaussian 09 GINC-KIMIK2069 CBGUSER 000259908 EM64L-G09RevD.01 20-Feb-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 414.02809999999977 0 1 AuxInfo=1/0/N:26,17,15,23,24,20,21,14,9,18,25,8,13,10,12,11,22,16,19,3,4,2,1,7,6,5/E:(4,5)(6,7)(20,21)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1/rA:44ClClClClO1NNC3CC3C3C3C3C3C3C3C3C3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s6;s8s13;s10;s1s11;s13s15;s12;s7s16;s6;s6;s2s18s19;s3s20;s4s21;s5s7;s25;s9;s9;s14;s15;s17;s18;s20;s20;s21;s21;s23;s23;s24;s24;s7;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28547.inp" -scrdir="/scratch/" chk=000259908.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 000259908 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 35 35 35 35 16 14 14 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 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 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 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 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 R46 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 24 24 25 26 26 26 16 22 23 24 25 13 20 21 19 25 41 9 10 14 11 27 28 12 15 12 16 18 14 17 29 17 30 19 31 22 32 22 23 33 34 24 35 36 37 38 39 40 26 42 43 44 1.7177 1.715 1.7865 1.7898 1.2107 1.4132 1.4814 1.4855 1.427 1.4189 1.0204 1.5128 1.4291 1.3803 1.5071 1.1082 1.1088 1.4632 1.3891 1.434 1.3793 1.3855 1.4235 1.4151 1.086 1.3978 1.09 1.4204 1.0878 1.4062 1.0899 1.4051 1.5332 1.1152 1.1181 1.533 1.114 1.1164 1.1079 1.1053 1.1071 1.1058 1.5026 1.0983 1.1035 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 13 13 20 19 19 25 9 9 10 8 8 8 11 11 27 8 8 12 9 9 12 10 10 11 6 6 14 8 8 13 10 10 17 1 1 11 13 13 15 12 12 22 7 7 16 6 6 6 23 23 33 6 6 6 24 24 35 2 2 18 3 3 3 20 20 37 4 4 4 21 21 39 5 5 7 25 25 25 42 42 43 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 20 21 21 25 41 41 10 14 14 11 27 28 27 28 28 12 15 15 12 16 16 11 18 18 14 17 17 13 29 29 17 30 30 11 19 19 15 31 31 22 32 32 16 22 22 23 33 34 33 34 34 24 35 36 35 36 36 18 19 19 20 37 38 37 38 38 21 39 40 39 40 40 7 26 26 42 43 44 43 44 44 120.2938 120.2851 115.1642 123.0889 115.9346 120.357 110.196 128.2371 121.5668 102.7643 112.2936 112.2483 111.8382 111.691 106.1612 108.5757 119.8343 131.5899 110.5485 129.2724 120.1768 107.9154 131.5529 120.5312 119.8717 120.1861 119.8435 118.4446 120.2461 121.309 119.3497 120.6455 120.0046 119.8383 119.9241 120.2375 120.9596 120.5168 118.517 118.4153 121.4112 120.1732 119.7672 121.8421 118.3714 112.2925 108.9523 109.1223 110.4753 110.1972 105.5677 108.2872 110.916 111.6083 110.0999 110.3692 105.5599 118.1737 119.577 122.2433 107.9596 108.1363 108.0197 112.1256 112.5538 107.8854 107.8892 108.2536 108.2033 112.2334 112.2297 107.8917 121.9242 124.7994 113.2764 112.5126 109.6149 112.5282 106.8778 108.1357 106.8647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 20 20 21 21 13 13 13 21 21 21 13 13 13 20 20 20 25 25 41 41 19 19 41 41 10 10 10 14 14 14 9 9 14 14 9 9 10 10 8 8 27 27 28 28 8 8 15 15 8 8 12 12 9 9 16 16 9 9 12 12 10 10 11 11 6 6 17 17 6 6 14 14 10 10 30 30 1 1 11 11 12 12 32 32 7 7 16 16 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 5 5 5 7 7 7 6 6 6 6 6 6 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 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 13 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 25 25 25 25 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 14 17 14 17 23 33 34 23 33 34 24 35 36 24 35 36 16 22 16 22 5 26 5 26 11 27 28 11 27 28 12 15 12 15 13 29 13 29 12 16 12 16 12 16 11 18 11 18 17 30 17 30 10 18 10 18 1 19 1 19 22 32 22 32 8 29 8 29 15 31 15 31 13 31 13 31 7 22 7 22 2 19 2 19 2 18 2 18 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 42 43 44 42 43 44 -169.0322 14.5842 -13.3232 170.2933 74.8397 -162.4417 -47.6454 -82.0515 40.6671 155.4634 95.6776 -143.4071 -26.0034 -107.429 13.4863 130.8899 128.6183 -53.0081 -42.3703 136.0034 -1.2745 178.7711 169.3306 -10.6239 -0.0871 120.2513 -120.2275 179.764 -59.8976 59.6236 0.0375 179.9424 -179.8252 0.0796 179.9877 0.1582 -0.1763 179.9942 0.1077 -179.3432 -120.5442 60.0049 120.6323 -58.8186 0.0323 -179.7201 -179.8574 0.3903 -0.1602 179.9903 179.7192 -0.1303 -0.0904 179.6944 179.418 -0.7972 -0.3601 179.7501 -179.7654 0.3448 179.6581 -0.1253 -0.0683 -179.8516 -176.0403 3.7873 0.3557 -179.8167 175.9367 -3.11 -0.4479 -179.4946 0.3469 179.4123 -179.8026 -0.7372 -0.522 -178.9518 179.3677 0.9379 -177.6936 1.414 2.0925 -178.7999 -1.1513 179.7532 177.2442 -1.8513 179.9438 -61.0422 60.8174 58.0888 177.1028 -61.0376 -58.1815 60.8325 -177.3079 -178.7818 -59.6042 62.1049 59.7982 178.9758 -59.3151 -56.3418 62.8358 -175.4551 121.8823 3.1087 -115.6584 -58.1648 -176.9384 64.2945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 264 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 44 44 44 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= 21736 NPrTT= 106626 LenC2= 16020 LenP2D= 47774. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.52D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00305 0.00322 0.00371 0.00479 0.00750 0.00908 0.00993 0.01346 0.01452 0.01518 0.01598 0.01664 0.01733 0.01770 0.01814 0.01894 0.01951 0.01987 0.02011 0.02119 0.02145 0.02156 0.02172 0.02179 0.02459 0.02605 0.03321 0.04417 0.04471 0.04509 0.04923 0.04974 0.05384 0.05424 0.05451 0.05726 0.05732 0.07026 0.07130 0.07593 0.08479 0.09051 0.09264 0.09288 0.12759 0.12822 0.14994 0.15466 0.15863 0.15971 0.15989 0.16003 0.16013 0.16044 0.16049 0.16081 0.16168 0.16304 0.18251 0.21042 0.21880 0.22181 0.22319 0.22469 0.22822 0.23473 0.23704 0.24152 0.24715 0.24858 0.24968 0.25004 0.25014 0.25063 0.25187 0.25568 0.26928 0.27011 0.27269 0.27581 0.28979 0.29284 0.30057 0.30304 0.30754 0.31865 0.31979 0.32180 0.32282 0.32470 0.32732 0.32783 0.32873 0.32963 0.33044 0.33084 0.33116 0.33516 0.33875 0.34005 0.34090 0.34408 0.34831 0.34907 0.35003 0.35133 0.35363 0.35644 0.36382 0.38875 0.40322 0.40695 0.41482 0.42261 0.42426 0.43668 0.44280 0.44472 0.44789 0.46632 0.47224 0.48301 0.49180 0.49874 0.89851 RFO step: Lambda=-1.69150723D-08. 1 2 3 0.00126493 0.00000316 0.00000000 0.00000305 0.00000012 0.00000012 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 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.45698 3.42701 3.57167 3.57250 2.37897 2.67188 2.78403 2.78361 2.68646 2.66109 1.93234 2.88356 2.69593 2.64554 2.87236 2.09240 2.09203 2.77723 2.66583 2.70324 2.63424 2.66524 2.70795 2.70911 2.06746 2.66019 2.07045 2.69372 2.06636 2.66030 2.06561 2.68857 2.91219 2.08696 2.08635 2.91197 2.08708 2.08657 2.07732 2.07902 2.07728 2.07909 2.88297 2.08871 2.08081 2.08700 2.12222 2.11994 2.04101 2.16460 2.04400 2.05233 1.92063 2.24261 2.11995 1.78938 1.96096 1.96115 1.94943 1.94916 1.85640 1.89919 2.08244 2.30155 1.92764 2.27872 2.07668 1.88792 2.28902 2.10619 2.11006 2.10867 2.06445 2.08986 2.08191 2.11141 2.08951 2.11287 2.08077 2.07964 2.06739 2.13615 2.12013 2.10120 2.06184 2.06784 2.12512 2.09002 2.10737 2.14031 2.03533 1.93799 1.90441 1.93751 1.90263 1.92079 1.85845 1.93717 1.90565 1.93683 1.90377 1.91955 1.85893 2.05394 2.08557 2.14289 1.90605 1.85067 1.84789 1.96487 1.95934 1.92787 1.90706 1.84985 1.84763 1.96395 1.96055 1.92761 2.14173 2.15032 1.99083 1.90279 1.90048 1.98058 1.88038 1.88907 1.90803 3.08660 -0.05637 -0.06100 3.07921 1.47803 -2.70762 -0.66473 -1.65781 0.43973 2.48262 1.49105 -2.69291 -0.64907 -1.65629 0.44294 2.48677 2.08553 -1.07692 -0.82501 2.29574 0.00954 3.12523 2.91905 -0.24844 -0.00620 2.08911 -2.10127 3.13916 -1.04871 1.04409 0.00518 -3.13956 -3.13987 -0.00142 -3.13743 0.00796 0.00832 -3.12948 0.00509 -3.11786 -2.09821 1.06203 2.10847 -1.01449 -0.00181 -3.13140 -3.13973 0.01387 -0.00569 -3.13808 3.13191 -0.00048 -0.00228 3.12881 3.12313 -0.02897 -0.00783 3.13220 -3.12946 0.01057 3.13381 0.01401 0.00548 -3.11433 3.13229 -0.01316 -0.00795 3.12978 -3.13933 -0.00404 0.00091 3.13621 0.00593 -3.12951 3.13848 0.00305 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0.00003 -0.00007 0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00003 0.00004 -0.00002 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00003 -0.00018 0.00020 -0.00033 -0.00001 0.00040 -0.00019 0.00003 0.00007 0.00019 0.00019 0.00042 0.00042 -0.00012 -0.00013 -0.00012 -0.00034 -0.00035 -0.00034 -0.00037 -0.00042 -0.00045 -0.00015 -0.00020 -0.00023 -0.00060 -0.00045 -0.00141 -0.00126 -0.00030 -0.00072 0.00051 0.00009 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00005 -0.00003 -0.00007 0.00000 -0.00005 0.00000 -0.00005 0.00000 -0.00005 0.00000 -0.00005 -0.00001 -0.00005 0.00002 0.00000 0.00003 0.00001 0.00000 0.00004 0.00004 0.00008 0.00004 0.00001 -0.00002 -0.00004 0.00004 -0.00006 -0.00001 -0.00011 0.00001 0.00004 0.00000 0.00004 0.00003 0.00001 0.00004 0.00002 -0.00005 -0.00003 -0.00003 -0.00001 0.00005 -0.00009 0.00007 -0.00007 -0.00022 -0.00010 -0.00013 -0.00001 0.00012 0.00000 0.00026 0.00014 0.00013 0.00013 0.00012 0.00017 0.00017 0.00016 0.00012 0.00012 0.00011 0.00005 0.00005 0.00004 0.00011 0.00011 0.00009 0.00012 0.00013 0.00011 -0.00519 -0.00476 -0.00512 -0.00477 -0.00434 -0.00470 3.45687 3.42700 3.57165 3.57247 2.37903 2.67190 2.78402 2.78360 2.68652 2.66098 1.93231 2.88356 2.69593 2.64554 2.87236 2.09239 2.09203 2.77724 2.66583 2.70323 2.63426 2.66525 2.70796 2.70911 2.06746 2.66019 2.07045 2.69370 2.06637 2.66030 2.06561 2.68856 2.91219 2.08696 2.08635 2.91199 2.08707 2.08658 2.07732 2.07902 2.07728 2.07910 2.88297 2.08872 2.08083 2.08697 2.12215 2.11998 2.04104 2.16450 2.04410 2.05249 1.92062 2.24261 2.11994 1.78938 1.96096 1.96115 1.94943 1.94915 1.85641 1.89919 2.08244 2.30155 1.92764 2.27870 2.07670 1.88792 2.28900 2.10621 2.11013 2.10860 2.06445 2.08986 2.08189 2.11143 2.08951 2.11287 2.08077 2.07966 2.06742 2.13610 2.12013 2.10119 2.06185 2.06780 2.12513 2.09004 2.10739 2.14024 2.03539 1.93794 1.90439 1.93751 1.90266 1.92081 1.85847 1.93719 1.90560 1.93686 1.90374 1.91959 1.85891 2.05398 2.08554 2.14289 1.90606 1.85068 1.84790 1.96485 1.95932 1.92788 1.90706 1.84985 1.84765 1.96395 1.96052 1.92761 2.14170 2.15013 1.99104 1.90246 1.90047 1.98097 1.88019 1.88910 1.90810 3.08679 -0.05618 -0.06059 3.07963 1.47791 -2.70775 -0.66485 -1.65815 0.43938 2.48228 1.49068 -2.69333 -0.64952 -1.65644 0.44274 2.48654 2.08493 -1.07737 -0.82642 2.29447 0.00924 3.12451 2.91956 -0.24835 -0.00620 2.08911 -2.10126 3.13915 -1.04874 1.04408 0.00517 -3.13955 -3.13986 -0.00140 -3.13744 0.00791 0.00828 -3.12955 0.00509 -3.11792 -2.09820 1.06198 2.10847 -1.01454 -0.00181 -3.13145 -3.13973 0.01381 -0.00567 -3.13808 3.13194 -0.00047 -0.00228 3.12885 3.12317 -0.02889 -0.00779 3.13221 -3.12947 0.01053 3.13385 0.01395 0.00546 -3.11444 3.13230 -0.01312 -0.00795 3.12982 -3.13930 -0.00402 0.00095 3.13623 0.00587 -3.12954 3.13845 0.00304 0.00855 -3.11354 -3.13147 0.02963 -3.06129 0.03773 0.05906 -3.12510 -0.07796 3.10694 3.04373 -0.05455 -3.13389 -1.08320 1.10540 1.05074 3.10143 -0.99315 -0.98152 1.06917 -3.02542 -3.11382 -1.06407 1.12441 1.06908 3.11883 -0.97588 -0.96365 1.08610 -3.00861 1.40289 -0.64386 -2.77351 -1.71224 2.52419 0.39455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.009339 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.636679e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 24 24 25 26 26 26 16 22 23 24 25 13 20 21 19 25 41 9 10 14 11 27 28 12 15 12 16 18 14 17 29 17 30 19 31 22 32 22 23 33 34 24 35 36 37 38 39 40 26 42 43 44 1.8294 1.8135 1.89 1.8905 1.2589 1.4139 1.4732 1.473 1.4216 1.4082 1.0225 1.5259 1.4266 1.4 1.52 1.1072 1.1071 1.4696 1.4107 1.4305 1.394 1.4104 1.433 1.4336 1.0941 1.4077 1.0956 1.4255 1.0935 1.4078 1.0931 1.4227 1.5411 1.1044 1.104 1.5409 1.1044 1.1042 1.0993 1.1002 1.0992 1.1002 1.5256 1.1053 1.1011 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 13 13 20 19 19 25 9 9 10 8 8 8 11 11 27 8 8 12 9 9 12 10 10 11 6 6 14 8 8 13 10 10 17 1 1 11 13 13 15 12 12 22 7 7 16 6 6 6 23 23 33 6 6 6 24 24 35 2 2 18 3 3 3 20 20 37 4 4 4 21 21 39 5 5 7 25 25 25 42 42 43 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 20 21 21 25 41 41 10 14 14 11 27 28 27 28 28 12 15 15 12 16 16 11 18 18 14 17 17 13 29 29 17 30 30 11 19 19 15 31 31 22 32 32 16 22 22 23 33 34 33 34 34 24 35 36 35 36 36 18 19 19 20 37 38 37 38 38 21 39 40 39 40 40 7 26 26 42 43 44 43 44 44 121.5944 121.4637 116.9411 124.0224 117.1125 117.5901 110.0438 128.492 121.4639 102.5241 112.3549 112.3655 111.6944 111.6785 106.3638 108.8156 119.3148 131.8693 110.4456 130.561 118.9852 108.1696 131.1514 120.6755 120.8977 120.8179 118.2844 119.7399 119.2849 120.9748 119.7202 121.0584 119.2194 119.1548 118.4527 122.3924 121.4743 120.3898 118.1349 118.4782 121.7607 119.7494 120.7431 122.6307 116.6161 111.0386 109.1148 111.0109 109.0128 110.0532 106.4813 110.9914 109.1854 110.9724 109.078 109.9823 106.5087 117.6821 119.4946 122.7786 109.2084 106.0358 105.8762 112.5788 112.2617 110.4591 109.2667 105.9885 105.8611 112.5258 112.3311 110.4439 122.7119 123.204 114.0664 109.0217 108.8896 113.4787 107.7377 108.236 109.322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 20 20 21 21 13 13 13 21 21 21 13 13 13 20 20 20 25 25 41 41 19 19 41 41 10 10 10 14 14 14 9 9 14 14 9 9 10 10 8 8 27 27 28 28 8 8 15 15 8 8 12 12 9 9 16 16 9 9 12 12 10 10 11 11 6 6 17 17 6 6 14 14 10 10 30 30 1 1 11 11 12 12 32 32 7 7 16 16 6 6 6 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 5 5 5 7 7 6 6 6 6 6 6 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 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 13 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 19 19 19 19 25 25 25 25 9 9 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 14 17 14 17 23 33 34 23 33 34 24 35 36 24 35 36 16 22 16 22 5 26 5 26 11 27 28 11 27 28 12 15 12 15 13 29 13 29 12 16 12 16 12 16 11 18 11 18 17 30 17 30 10 18 10 18 1 19 1 19 22 32 22 32 8 29 8 29 15 31 15 31 13 31 13 31 7 22 7 22 2 19 2 19 2 18 2 18 3 37 38 3 37 38 3 37 38 4 39 40 4 39 40 4 39 40 42 43 44 42 43 176.8493 -3.2299 -3.4953 176.4256 84.6847 -155.1352 -38.0862 -94.9856 25.1944 142.2435 85.4308 -154.2921 -37.1891 -94.8984 25.3787 142.4817 119.4918 -61.7028 -47.2694 131.536 0.5465 179.0625 167.2495 -14.2345 -0.3551 119.6972 -120.3937 179.8608 -60.0869 59.8222 0.2966 -179.8833 -179.9015 -0.0814 -179.7612 0.4563 0.4765 -179.3059 0.2915 -178.6404 -120.2184 60.8497 120.8062 -58.1258 -0.1037 -179.4162 -179.893 0.7944 -0.3262 -179.7986 179.4451 -0.0274 -0.1305 179.2677 178.9419 -1.6599 -0.4488 179.4617 -179.3047 0.6057 179.5543 0.8027 0.3137 -178.4379 179.4672 -0.7541 -0.4556 179.3231 -179.8705 -0.2313 0.0524 179.6915 0.3395 -179.3075 179.8217 0.1747 0.487 -178.3877 -179.4241 1.7013 -175.386 2.1677 3.3914 -179.0549 -4.4739 178.015 174.3777 -3.1335 -179.5661 -62.0705 63.328 60.1934 177.689 -56.9125 -56.2438 61.2518 -173.3497 -178.4117 -60.9694 64.422 61.2474 178.6898 -55.9189 -55.2204 62.2219 -172.3867 80.6769 -36.6177 -158.617 -97.8308 144.8746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 414.02809999999977 AuxInfo=1/0/N:26,17,15,23,24,20,21,14,9,18,25,8,13,10,12,11,22,16,19,3,4,2,1,7,6,5/E:(4,5)(6,7)(20,21)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1/rA:44ClClClClO1NNC3CC3C3C3C3C3C3C3C3C3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s6;s8s13;s10;s1s11;s13s15;s12;s7s16;s6;s6;s2s18s19;s3s20;s4s21;s5s7;s25;s9;s9;s14;s15;s17;s18;s20;s20;s21;s21;s23;s23;s24;s24;s7;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.415424 0.000000 11.595067 11.514778 0.000000 9.261252 12.210985 7.104372 0.000000 4.748103 2.809667 12.727814 12.856703 0.000000 8.257331 9.458105 4.053047 4.023768 10.545187 0.000000 2.996263 3.017539 12.517617 11.592276 2.301288 9.728882 0.000000 4.650173 6.307575 7.046624 5.951746 7.088527 3.700970 6.074085 0.000000 3.204287 5.987046 8.496055 6.563145 6.340618 5.053981 5.070033 1.512847 0.000000 5.007542 5.279000 6.967530 7.122694 6.445639 4.218104 5.679397 1.429053 2.413222 0.000000 2.685217 4.497457 9.148184 7.999725 4.957635 6.049066 3.725350 2.359588 1.507128 2.342728 0.000000 4.022655 3.964675 8.344750 8.277109 5.062553 5.657207 4.242419 2.348480 2.417674 1.463203 1.434045 0.000000 7.049426 8.057482 4.805192 4.878693 9.149465 1.413172 8.352258 2.409021 3.862806 2.806633 4.709434 4.247717 0.000000 5.804526 7.624663 6.110035 4.708207 8.428604 2.455063 7.440708 1.380291 2.603597 2.452057 3.716685 3.663556 1.423518 0.000000 6.387881 5.885474 5.892683 7.238029 7.351865 3.733976 6.814699 2.438621 3.724505 1.389084 3.710120 2.601704 2.447764 2.842833 0.000000 1.717698 4.009430 10.488314 9.140944 3.995060 7.418284 2.463053 3.719674 2.608730 3.650099 1.379256 2.438711 6.087284 5.052275 4.969290 0.000000 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1.022548 6.476728 5.336240 6.222807 4.118226 4.826096 8.854549 7.833649 7.439609 2.767877 8.650804 4.503544 2.095608 11.326178 10.708644 3.279979 11.855733 10.845232 2.088636 2.565925 5.435540 5.620988 8.219783 7.592494 9.576734 5.414080 12.187555 11.155558 11.748106 10.201064 11.195792 12.281382 9.929227 11.579906 0.000000 5.728036 4.264946 15.469063 14.729456 2.911482 12.748291 3.027105 9.099301 8.135263 8.551037 6.760931 7.084088 11.350958 10.493662 9.557829 5.492746 10.897003 6.263579 4.328423 13.733851 13.402230 4.862960 14.058851 13.705856 2.155999 1.105300 8.431968 8.333193 11.005657 9.424357 11.690456 6.839466 14.689279 13.494625 14.392504 12.893301 13.249463 14.526350 12.845926 14.418046 3.151582 0.000000 5.375587 5.193400 15.527580 14.528322 2.654401 12.723876 3.311108 9.066586 7.990482 8.692781 6.761668 7.280778 11.367899 10.416327 9.788363 5.468770 11.053365 6.680172 4.575672 13.791876 13.253595 5.361664 14.015698 13.654176 2.151192 1.101120 8.357998 7.948222 10.825576 9.778362 11.902856 7.376457 14.745709 13.691202 14.200698 12.619288 13.200971 14.358306 12.850286 14.463953 3.482940 1.782060 0.000000 4.500118 5.033149 15.372805 13.811053 3.342418 12.288119 2.594255 8.549549 7.368674 8.274620 6.178707 6.847938 10.934558 9.904572 9.456719 4.797749 10.702252 6.358776 4.006438 13.409629 12.764635 5.006050 13.827899 12.970413 2.211260 1.104392 7.519080 7.462961 10.257780 9.528008 11.604729 7.158855 14.300951 13.268369 13.775431 12.180045 13.104011 14.209782 12.078116 13.747943 2.250406 1.790350 1.799135 0.000000 0.2547714 0.0543565 0.0461553 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= 289 291 292 292 293 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 21736 NPrTT= 106626 LenC2= 15884 LenP2D= 47253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.71D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 293 293 293 293 293 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2757.80096234453 -2757.75836106148 0.042601283047 -2758.06468360137 -0.306322539893 -2757.98922716424 0.075456437132 -2758.23320981749 -0.243982653245 -2758.23787665872 -0.004666841230 -2758.23936084157 -0.001484182850 -2758.23975095662 -0.000390115049 -2758.23976038417 -0.000009427559 -2758.23976236148 -0.000001977301 -2758.24000453401 -0.000242172531 -2758.24001967810 -0.000015144097 -2758.24001854009 0.000001138013 -2758.24001984060 -0.000001300512 -2758.24001987719 -0.000000036591 -2758.24001987819 -0.000000001000 -2758.24001987826 -0.000000000068 -2758.24001987823 0.000000000028 -2758.24001988 18 2.749764582047e+03 -1.201012753248e+04 3.751730572195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345326 IEndB= 345326 NGot= 402653184 MDV= 402432411 LenX= 402432411 LenY= 402324386 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. -5.26767762e-01 -1.01978003e+00 7.80040623e-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 44 17 17 17 17 8 7 7 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 1 1 1 0.014101574 -0.047287812 -0.008493782 0.026693266 0.036320469 0.016205457 -0.024480014 0.029722092 -0.002562792 -0.013701633 -0.035549826 -0.008415502 -0.013412087 0.049714761 -0.047298273 -0.010569294 0.000930659 -0.014431214 -0.005800112 0.004859910 0.000063386 0.010891335 0.003727088 -0.000063489 -0.000553346 -0.006612287 -0.001605055 0.008873448 -0.012863433 -0.001774988 -0.009359597 0.007128663 0.001821691 -0.007790134 -0.015482375 -0.003257716 -0.013463765 -0.006855294 0.003048987 -0.005485637 0.001684084 0.000055272 -0.001257128 0.010232405 0.001466343 -0.006153836 0.038160946 0.007801808 -0.000435030 0.006493678 0.001256214 0.004466453 0.008486278 0.000266532 0.012096422 -0.009185755 -0.001875693 0.004533281 -0.004364025 0.015318200 0.005489532 0.006802077 0.000636907 -0.024186626 -0.014570445 -0.005501718 0.022417913 -0.020800950 -0.006297005 0.010035733 0.022437584 0.012869019 0.005611455 -0.052005104 0.039346170 0.018358017 0.001097414 -0.002303185 -0.000151412 -0.000030249 -0.000315326 -0.000240489 -0.000084125 0.000592258 -0.000926201 -0.004576032 0.000314713 0.000263682 0.003982745 0.000620468 -0.001426029 0.002606212 0.000030135 0.000844820 0.002694250 0.000858274 0.005346913 0.001475556 -0.003944746 -0.004397747 -0.004800258 -0.006551118 0.003787632 0.000883619 0.005055170 -0.004404240 0.002819617 0.004728259 -0.003238041 -0.001821240 0.003259003 -0.000134589 0.000001732 0.003222221 -0.002220802 0.001674646 -0.003854449 0.001461703 0.000463417 -0.003673143 0.004354076 -0.001443403 -0.000967119 -0.000964683 -0.000857822 0.005140425 -0.002879399 0.000422427 -0.000294489 -0.001995382 -0.005631892 -0.000496108 0.052005104 0.013556874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2758.26806412413 -2758.26806215128 0.000001972845 -2758.26806407680 -0.000001925522 -2758.26817078057 -0.000106703771 -2758.26818247019 -0.000011689613 -2758.26818088870 0.000001581491 -2758.26818262961 -0.000001740911 -2758.26818267938 -0.000000049778 -2758.26818268023 -0.000000000849 -2758.26818268031 -0.000000000075 -2758.26818268038 -0.000000000075 -2758.26818268037 0.000000000015 -2758.26818268 12 2.748542972422e+03 -1.191597837492e+04 3.705209804988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345326 IEndB= 345326 NGot= 402653184 MDV= 402432411 LenX= 402432411 LenY= 402324386 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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-10.008391 -9.982439 -9.978712 -9.975583 -9.972673 -9.971632 -9.971366 -9.967442 -9.967006 -9.936268 -9.935188 -9.930257 -9.927287 -9.926370 -9.922795 -9.920190 -9.919408 -9.919279 -9.905185 -9.200162 -9.184064 -9.179825 -9.178888 -7.025785 -7.012338 -7.011900 -7.010137 -7.005544 -7.004615 -6.996004 -6.995486 -6.992028 -6.991769 -6.991088 -6.990823 -0.952160 -0.898987 -0.872367 -0.830616 -0.801805 -0.798466 -0.789409 -0.782287 -0.763149 -0.733441 -0.713357 -0.705735 -0.694370 -0.679895 -0.668611 -0.643436 -0.635357 -0.603556 -0.595772 -0.571868 -0.565305 -0.548488 -0.527577 -0.524240 -0.504430 -0.489790 -0.481186 -0.462334 -0.452752 -0.442649 -0.439945 -0.427730 -0.424316 -0.417920 -0.412584 -0.410737 -0.404187 -0.398757 -0.391623 -0.389375 -0.384686 -0.374357 -0.372267 -0.364937 -0.363451 -0.359852 -0.353512 -0.349571 -0.345254 -0.343010 -0.342019 -0.330483 -0.321483 -0.316711 -0.310747 -0.302235 -0.287997 -0.274370 -0.269582 -0.268537 -0.266437 -0.265390 -0.264495 -0.252182 -0.239259 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0.14008 -0.04404 0.08535 0.30499 0.26021 0.61736 -0.38475 0.29357 -0.49566 -0.20875 0.00367 0.00842 0.03121 0.06495 -0.08773 0.01229 -0.01073 0.13759 0.01475 -0.02088 -0.00235 0.00012 0.00007 0.00096 0.00620 -0.00537 0.00384 -0.00552 0.02413 -0.01339 -0.00846 -0.00079 -0.03886 -0.03323 -0.03935 -0.04256 0.00792 -0.00079 0.00005 -0.01627 0.00021 -0.00142 0.01149 -0.07807 -0.09283 0.03609 0.00644 0.00665 -0.00551 -0.00071 -0.00263 0.00182 -0.00140 -0.00777 -0.00099 0.01252 -0.00171 -0.00014 -0.00893 -0.00648 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22402 0.97482 1.00977 1.08960 0.92386 1.80167 1.78389 1.80183 0.22728 0.22886 0.22782 0.91065 0.68219 0.90679 0.92323 0.61451 0.96392 0.74384 1.22401 0.97491 1.00961 1.09142 0.92725 1.79426 1.79186 1.80125 0.22780 0.22818 0.22772 0.81705 0.78471 0.90105 0.78630 0.74626 0.94192 0.74383 1.22404 0.97401 1.01228 1.08224 0.92828 1.79379 1.79148 1.80207 0.22844 0.22861 0.22779 0.80486 0.77549 0.90989 0.79645 0.75838 0.97196 0.74383 1.22404 0.97401 1.01228 1.08220 0.92822 1.80047 1.78572 1.80115 0.22793 0.22905 0.22786 0.88969 0.70221 0.89824 0.92767 0.64714 0.95247 1.13253 0.85917 0.97631 0.85709 1.29456 1.03186 1.04923 0.42138 0.29959 0.29973 1.15910 0.83118 0.80440 0.73834 0.93902 0.93959 1.20993 0.04368 0.09383 0.42489 1.15915 0.83112 0.82105 0.74090 0.95894 1.07544 1.08386 0.13775 0.33426 0.33008 1.17439 0.81366 0.75202 0.45456 0.92380 0.89758 0.76105 -0.10955 -0.16260 0.19144 1.17420 0.81413 0.72100 0.68668 0.84899 0.91538 0.93859 0.18768 0.15799 0.25406 1.17429 0.81376 0.74884 0.44896 0.89973 0.91729 0.81400 -0.05552 -0.14104 0.21201 1.17432 0.81373 0.75046 0.37917 0.90750 0.90198 0.79554 -0.19249 -0.13477 0.19179 1.17435 0.81369 0.75420 0.46773 0.91696 0.90860 0.78364 -0.05830 -0.23997 0.20828 1.17441 0.81406 0.76549 0.31266 0.82579 0.94185 0.79651 -0.09379 -0.21377 0.18723 1.17424 0.81393 0.73649 0.60313 0.91647 0.91763 0.82208 0.14061 0.21443 0.27573 1.17436 0.81398 0.74770 0.57172 0.91858 0.93762 0.76181 0.09039 0.14970 0.23605 1.17444 0.81372 0.72777 0.86533 0.94508 0.75144 0.85131 0.22596 0.01231 0.25979 1.17430 0.81408 0.74440 0.54617 0.92550 0.90127 0.81074 0.09707 0.10838 0.26749 1.17430 0.81399 0.74509 0.54851 0.89436 0.94623 0.79745 0.14688 0.18369 0.22924 1.17428 0.81404 0.75281 0.28002 0.82892 0.90507 0.85912 -0.09337 -0.41426 0.15431 1.17432 0.81424 0.73469 0.63291 0.88147 0.85546 0.90283 0.16520 0.10986 0.11727 1.17432 0.81424 0.73454 0.63348 0.94507 0.79921 0.89578 0.20531 0.07156 0.11656 1.17447 0.81380 0.73992 0.73946 0.86965 0.83563 0.83007 0.10426 -0.02721 0.23327 1.17449 0.81407 0.73631 0.77244 0.85540 0.80102 0.92240 0.21245 0.15151 0.14663 1.17449 0.81407 0.73650 0.77216 0.94600 0.71838 0.91393 0.27590 0.09396 0.14188 1.17461 0.81417 0.79613 0.24822 0.88483 0.79010 0.78242 0.08451 0.09757 0.10646 1.17419 0.81432 0.72667 0.71180 0.87559 0.91822 0.94422 0.16209 0.20139 0.24341 0.50413 0.23646 0.50385 0.23203 0.51738 0.23288 0.51576 0.24242 0.51770 0.24694 0.51103 0.22136 0.51354 0.23664 0.51263 0.23668 0.51358 0.23449 0.51271 0.23549 0.51091 0.19489 0.51060 0.22033 0.51140 0.19450 0.51059 0.21983 0.49098 0.19974 0.50273 0.24033 0.50434 0.23696 0.51009 0.27554 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 44 Cl Cl Cl Cl O N N 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 H H H -0.038527 -0.019384 -0.053896 -0.054187 -0.221452 -0.183946 -0.472548 0.303658 -0.698706 0.167704 0.412766 0.270816 0.489548 -0.614761 -0.401910 -0.627132 -0.389397 -0.479738 0.739078 -0.388236 -0.390060 -0.313315 -0.586739 -0.587268 0.220982 -0.771902 0.259402 0.264117 0.249735 0.241823 0.235366 0.267613 0.249820 0.250691 0.251923 0.251799 0.294207 0.269072 0.294101 0.269585 0.309283 0.256937 0.258708 0.214370 0.00000 -7.41736414e-01 -9.52835093e-01 9.36418155e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8853 -2.4219 2.3801 3.8839 -181.5712 -192.0501 -184.2454 -15.9067 12.2467 4.6319 4.3844 -6.0946 1.7102 -15.9067 12.2467 4.6319 344.6397 55.2077 -18.5150 130.1134 -115.8425 82.8224 9.9428 -4.6453 5.0066 -7.8325 -22014.7592 -4567.5653 -638.8495 -497.8605 13.5422 -208.5276 152.5096 -233.0375 82.8287 -5237.3159 -3925.5762 -846.7630 219.2585 -83.4284 -58.4482 0 -2758.2681827 4.128E-9 8.509E-6 3.2596831,-4.5311672,1.2714841,-11.8262492,9.105154,3.4437132 C01 [X(C19H18Cl4N2O1)] -0.7417364 -0.9528351 0.9364182 @ -0.000006987 0.000018283 0.000001710 0.000006327 0.000001943 0.000005471 0.000004344 -0.000002891 0.000001332 0.000002491 0.000007881 -0.000005784 -0.000000683 0.000027947 0.000003423 -0.000008661 0.000003088 -0.000000796 0.000020121 -0.000009452 -0.000009634 0.000002774 -0.000001555 -0.000000340 -0.000000719 -0.000000397 0.000004403 -0.000002408 0.000000464 -0.000000143 -0.000006071 0.000004098 -0.000003928 -0.000001582 -0.000011188 0.000001461 0.000000618 0.000001876 -0.000003976 0.000002516 -0.000004843 -0.000001359 0.000001086 -0.000000003 0.000000604 0.000013780 -0.000021257 -0.000008246 -0.000005878 -0.000000659 0.000003831 0.000010372 0.000011554 0.000007494 0.000002139 0.000007948 0.000011726 0.000002534 0.000003191 -0.000007000 0.000001565 0.000002377 -0.000001280 -0.000016040 -0.000007405 0.000002932 -0.000002109 0.000007132 -0.000000044 -0.000005419 -0.000013713 -0.000004252 -0.000012142 -0.000048430 -0.000010921 -0.000011034 -0.000026851 -0.000017015 -0.000000348 -0.000000933 -0.000004592 0.000000602 0.000002147 -0.000004051 0.000004534 0.000002739 -0.000002818 0.000001041 -0.000000533 0.000002934 -0.000003000 -0.000000518 0.000002125 -0.000001263 -0.000002748 0.000003112 0.000002184 -0.000003037 -0.000000198 0.000002565 -0.000000935 0.000002487 0.000000703 0.000002957 -0.000001764 -0.000003740 0.000003969 -0.000005481 0.000001099 0.000000642 0.000001830 0.000001350 0.000003512 -0.000000647 -0.000001409 0.000000851 -0.000004099 0.000000243 0.000000472 -0.000003988 -0.000007089 0.000009919 0.000007307 0.000006350 0.000012437 0.000011325 -0.000005154 0.000013237 0.000014665 0.000010401 0.000006685 0.000012183 414.02809999999977 AuxInfo=1/0/N:26,17,15,23,24,20,21,14,9,18,25,8,13,10,12,11,22,16,19,3,4,2,1,7,6,5/E:(4,5)(6,7)(20,21)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1/rA:44ClClClClO1NNC3CC3C3C3C3C3C3C3C3C3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s6;s8s13;s10;s1s11;s13s15;s12;s7s16;s6;s6;s2s18s19;s3s20;s4s21;s5s7;s25;s9;s9;s14;s15;s17;s18;s20;s20;s21;s21;s23;s23;s24;s24;s7;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000259908 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H18Cl4N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 414.02809999999977 0 1 AuxInfo=1/0/N:26,17,15,23,24,20,21,14,9,18,25,8,13,10,12,11,22,16,19,3,4,2,1,7,6,5/E:(4,5)(6,7)(20,21)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1/rA:44ClClClClO1NNC3CC3C3C3C3C3C3C3C3C3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s6;s8s13;s10;s1s11;s13s15;s12;s7s16;s6;s6;s2s18s19;s3s20;s4s21;s5s7;s25;s9;s9;s14;s15;s17;s18;s20;s20;s21;s21;s23;s23;s24;s24;s7;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29633.inp" -scrdir="/scratch/" chk=000259908-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 000259908 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 35 35 35 35 16 14 14 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 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 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 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 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| 0.000090 0.000023 0.042987 0.009533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.054164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2703.9574382265 328 744 328 111 111 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 44 44 44 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 0 414.02809999999977 AuxInfo=1/0/N:26,17,15,23,24,20,21,14,9,18,25,8,13,10,12,11,22,16,19,3,4,2,1,7,6,5/E:(4,5)(6,7)(20,21)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1/rA:44ClClClClO1NNC3CC3C3C3C3C3C3C3C3C3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s6;s8s13;s10;s1s11;s13s15;s12;s7s16;s6;s6;s2s18s19;s3s20;s4s21;s5s7;s25;s9;s9;s14;s15;s17;s18;s20;s20;s21;s21;s23;s23;s24;s24;s7;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.595923 0.000000 12.011950 11.778427 0.000000 9.389315 12.392887 7.361563 0.000000 4.688709 3.195264 13.059430 12.896589 0.000000 8.410643 9.606698 4.150941 4.151149 10.570430 0.000000 3.048369 3.107498 12.818313 11.707535 2.341768 9.826028 0.000000 4.763675 6.429085 7.301615 6.035688 7.087132 3.747194 6.126240 0.000000 3.303406 6.122121 8.791811 6.633268 6.314308 5.109262 5.121321 1.525916 0.000000 5.115915 5.384992 7.190748 7.210056 6.482592 4.269440 5.718238 1.426627 2.419898 0.000000 2.788256 4.621844 9.429602 8.080738 4.957000 6.112188 3.762775 2.375858 1.519988 2.348897 0.000000 4.121497 4.077665 8.585428 8.360790 5.113849 5.715522 4.272699 2.355325 2.423994 1.469647 1.430495 0.000000 7.201524 8.204418 4.968937 4.962230 9.198283 1.413900 8.445617 2.450236 3.913251 2.855603 4.768915 4.303627 0.000000 5.935011 7.758201 6.342166 4.791583 8.434617 2.476568 7.514088 1.399958 2.635808 2.465783 3.753655 3.688821 1.432985 0.000000 6.518040 5.985423 6.039484 7.330371 7.425909 3.768379 6.869613 2.448682 3.750420 1.410698 3.737711 2.630098 2.478755 2.848266 0.000000 1.829356 4.104492 10.787368 9.245229 3.960200 7.499003 2.474813 3.754664 2.647473 3.662928 1.393979 2.433535 6.162247 5.110999 4.999782 0.000000 7.420869 7.392373 4.804987 6.338534 8.720650 2.476124 8.133882 2.807170 4.318905 2.437367 4.731647 3.861734 1.433599 2.460797 1.407713 6.085082 0.000000 4.655119 2.764535 9.297113 9.721123 4.372079 6.856318 3.791805 3.739894 3.760667 2.622405 2.468623 1.410382 5.449104 5.023275 3.339349 2.825765 4.725537 0.000000 2.804145 2.802415 11.407898 10.525205 2.886409 8.443561 1.421613 4.783042 3.931830 4.300361 2.470645 2.851239 7.052847 6.181054 5.452419 1.425455 6.712724 2.484888 0.000000 9.716695 10.311933 2.804233 5.006703 11.514783 1.473247 10.886988 4.970225 6.419850 5.187957 7.267901 6.656788 2.520351 3.834547 4.328431 8.661381 2.921123 7.631551 9.476942 0.000000 8.610548 10.582063 4.997632 2.805519 11.265848 1.473023 10.419764 4.319046 5.409841 5.199700 6.658579 6.553911 2.518547 2.919711 4.996633 7.991405 3.833056 7.820900 9.097960 2.511316 0.000000 4.111644 1.813498 10.687924 10.687797 3.212765 8.115002 2.495271 4.725321 4.316139 3.845680 2.811464 2.421665 6.701120 6.094095 4.722170 2.423478 6.088969 1.407770 1.422730 8.972895 8.974335 0.000000 10.282955 10.610831 1.890047 5.998883 11.636383 2.485042 11.312314 5.604948 7.050148 5.687908 7.803201 7.111829 3.294818 4.581381 4.736882 9.170258 3.430285 7.990786 9.910683 1.541062 3.373190 9.341722 0.000000 8.732196 10.987474 5.986799 1.890487 11.817886 2.484063 10.686554 4.749228 5.666387 5.721568 6.970680 6.991607 3.298814 3.438943 5.645606 8.249668 4.586432 8.280559 9.406507 3.371512 1.540950 9.367022 4.588433 0.000000 4.053283 3.303808 13.528026 12.795406 1.258895 10.756527 1.408191 7.116855 6.169445 6.628277 4.812024 5.189862 9.374013 8.496972 7.695168 3.592219 8.988534 4.540131 2.498837 11.776444 11.381754 3.214445 12.052451 11.777673 0.000000 4.851155 4.423088 15.037058 13.996758 2.452707 12.175260 2.462240 8.485034 7.425116 8.069672 6.132787 6.622924 10.799625 9.860845 9.167442 4.814118 10.457226 5.980821 3.820429 13.230434 12.742322 4.608781 13.546281 13.062831 1.525601 0.000000 3.286628 6.650312 9.310334 6.337113 6.932397 5.415126 5.422233 2.199920 1.107249 3.184151 2.186464 3.184834 4.343308 3.012223 4.443801 3.026541 4.896790 4.447248 4.357570 6.764433 5.550850 4.881808 7.582874 5.506320 6.602394 7.727436 0.000000 3.257441 6.697097 9.076316 6.641896 6.377466 5.408313 5.399009 2.199902 1.107053 3.188634 2.186116 3.188349 4.340441 3.010800 4.448592 3.011414 4.897153 4.456336 4.344312 6.775761 5.516411 4.891133 7.258637 5.906539 6.299697 7.517522 1.772642 0.000000 6.034894 8.576790 6.806353 3.945132 9.014163 2.736013 7.997071 2.157601 2.894840 3.448860 4.272628 4.510290 2.205479 1.094056 3.942028 5.531490 3.464025 5.897120 6.743156 4.204297 2.581865 6.847882 5.000841 2.923347 9.005520 10.301939 3.018233 3.019929 0.000000 7.058981 5.566087 6.254526 8.354811 7.319371 4.639740 6.943667 3.451944 4.607234 2.187528 4.287231 2.960943 3.462573 3.943773 1.095635 5.392122 2.165151 3.190552 5.567938 4.945666 5.959139 4.592474 5.210004 6.619423 7.670225 9.145356 5.318727 5.323698 5.037613 0.000000 8.476885 7.988767 3.958023 6.795519 9.490613 2.724639 9.019858 3.900458 5.409579 3.416418 5.752878 4.766758 2.199301 3.459617 2.151521 7.078617 1.093473 5.447995 7.601685 2.571332 4.192581 6.847103 2.908487 4.991729 9.824620 11.307548 5.976591 5.974437 4.383941 2.458194 0.000000 5.747934 2.869803 8.919605 10.132530 4.962215 6.931120 4.662545 4.287934 4.615738 2.958196 3.469545 2.192478 5.569980 5.421816 3.197814 3.918618 4.597945 1.093075 3.464427 7.508562 8.047766 2.168814 7.790347 8.566620 5.267316 6.688001 5.317506 5.335324 6.397413 2.696860 5.127878 0.000000 10.477581 11.314310 2.964294 4.590985 12.522686 2.110844 11.801368 5.792985 7.177581 6.142265 8.131806 7.608066 3.384310 4.555206 5.351204 9.523574 3.952239 8.625700 10.400679 1.104373 2.568037 9.949683 2.168735 3.133312 12.737835 14.170656 7.402118 7.511673 4.719728 5.984503 3.613908 8.530203 0.000000 9.779585 9.885093 2.943319 5.727534 11.374581 2.134419 10.707254 5.041379 6.534600 5.014427 7.212107 6.449440 2.714776 4.098232 3.984494 8.589698 2.656112 7.293215 9.288786 1.104046 3.370521 8.664264 2.181877 3.950645 11.618684 13.070843 6.862777 7.047840 4.653060 4.438712 2.063602 7.057808 1.769288 0.000000 9.625833 11.523736 4.576838 2.976838 12.171003 2.111595 11.429675 5.335648 6.441607 6.145298 7.677516 7.526269 3.381532 3.948047 5.812117 9.011848 4.552539 8.759383 10.102918 2.569975 1.104434 9.943714 3.136122 2.169524 12.346206 13.724421 6.622778 6.471891 3.621992 6.705194 4.707813 8.926882 2.320339 3.593180 0.000000 7.952653 10.330149 5.722202 2.934461 10.713894 2.133838 9.919442 3.970915 4.868408 5.022592 6.198478 6.266892 2.707161 2.645090 5.063634 7.473598 4.091236 7.591210 8.647840 3.371320 1.104168 8.653343 3.954524 2.180963 10.834687 12.169866 5.060458 4.782059 2.064586 6.087681 4.640000 7.934163 3.592059 4.230990 1.769752 0.000000 9.764393 9.769081 2.434860 6.654005 10.763237 2.797091 10.588143 5.187029 6.630361 5.078415 7.222419 6.434405 3.129610 4.380305 4.072860 8.552799 2.936994 7.215613 9.196855 2.210010 3.887402 8.562991 1.099273 5.175788 11.249229 12.758953 7.291236 6.836458 4.973090 4.445495 2.408538 6.967126 3.103912 2.564531 3.865892 4.265943 0.000000 10.520268 11.269057 2.433170 5.698323 12.037540 2.802567 11.753114 5.971665 7.318015 6.247437 8.197159 7.650851 3.766047 4.856054 5.465569 9.548047 4.188439 8.615725 10.377365 2.206771 3.230091 9.918930 1.100171 4.578937 12.465838 13.947010 7.846308 7.372012 5.076034 6.035742 3.854349 8.508351 2.517451 3.109473 2.722651 3.664747 1.806718 0.000000 7.862014 10.226048 6.634607 2.434563 11.098319 2.786737 9.826351 4.096022 4.887315 5.119104 6.176411 6.282368 3.126830 2.949000 5.225798 7.410912 4.375972 7.578864 8.576669 3.873108 2.209237 8.595202 5.166031 1.099249 10.973769 12.217099 4.597414 5.238913 2.429695 6.224226 4.952223 7.936037 3.851489 4.246204 3.104221 2.568753 5.583788 5.294932 0.000000 9.603012 11.509378 5.687299 2.433376 12.570622 2.811053 11.415751 5.490521 6.510749 6.295385 7.723396 7.610581 3.785637 4.211656 6.028095 9.022583 4.879302 8.824453 10.110409 3.235930 2.207561 9.967500 4.582572 1.100210 12.531422 13.829197 6.333703 6.855954 3.878930 6.906213 5.082702 9.007476 2.723676 3.671582 2.513355 3.108758 5.307012 4.681541 1.806565 0.000000 2.827859 3.894364 13.399605 11.771427 3.221835 10.206679 1.022548 6.476728 5.336241 6.222808 4.118226 4.826096 8.854549 7.833649 7.439609 2.767877 8.650805 4.503544 2.095609 11.326179 10.708645 3.279979 11.855733 10.845232 2.088637 2.565926 5.435540 5.620989 8.219783 7.592494 9.576733 5.414080 12.187555 11.155559 11.748106 10.201064 11.195793 12.281382 9.929228 11.579906 0.000000 5.728036 4.264946 15.469063 14.729456 2.911481 12.748291 3.027105 9.099301 8.135263 8.551037 6.760931 7.084088 11.350958 10.493662 9.557830 5.492745 10.897004 6.263579 4.328422 13.733851 13.402230 4.862961 14.058851 13.705856 2.155999 1.105300 8.431968 8.333193 11.005657 9.424357 11.690456 6.839467 14.689279 13.494626 14.392504 12.893301 13.249463 14.526350 12.845926 14.418046 3.151582 0.000000 5.375587 5.193400 15.527579 14.528321 2.654401 12.723875 3.311108 9.066586 7.990482 8.692781 6.761668 7.280778 11.367900 10.416326 9.788363 5.468769 11.053365 6.680172 4.575672 13.791876 13.253595 5.361664 14.015698 13.654176 2.151192 1.101120 8.357997 7.948223 10.825576 9.778361 11.902856 7.376457 14.745709 13.691202 14.200698 12.619288 13.200971 14.358306 12.850286 14.463953 3.482940 1.782060 0.000000 4.500118 5.033149 15.372805 13.811053 3.342418 12.288119 2.594254 8.549548 7.368674 8.274620 6.178706 6.847938 10.934558 9.904572 9.456719 4.797748 10.702252 6.358775 4.006437 13.409629 12.764635 5.006050 13.827899 12.970413 2.211259 1.104393 7.519079 7.462961 10.257779 9.528008 11.604729 7.158855 14.300950 13.268369 13.775430 12.180045 13.104011 14.209782 12.078116 13.747943 2.250406 1.790350 1.799135 0.000000 C19H18Cl4N2O 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 0 414.02809999999977 AuxInfo=1/0/N:26,17,15,23,24,20,21,14,9,18,25,8,13,10,12,11,22,16,19,3,4,2,1,7,6,5/E:(4,5)(6,7)(20,21)/CRV:2.3,3.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,26.1/rA:44ClClClClO1NNC3CC3C3C3C3C3C3C3C3C3C3CCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10s11;s6;s8s13;s10;s1s11;s13s15;s12;s7s16;s6;s6;s2s18s19;s3s20;s4s21;s5s7;s25;s9;s9;s14;s15;s17;s18;s20;s20;s21;s21;s23;s23;s24;s24;s7;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2547714 0.0543565 0.0461553 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= 21736 NPrTT= 106626 LenC2= 15884 LenP2D= 47253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.71D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 293 293 293 293 293 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2757.84619981195 -2757.22795992609 0.618239885858 -2757.85369826491 -0.625738338827 -2758.13584325451 -0.282144989593 -2758.22259913767 -0.086755883166 -2758.26268523924 -0.040086101562 -2758.26726436872 -0.004579129482 -2758.26788543770 -0.000621068982 -2758.26798658876 -0.000101151059 -2758.26799798248 -0.000011393720 -2758.26817249442 -0.000174511944 -2758.26818446638 -0.000011971957 -2758.26817606633 0.000008400046 -2758.26818689404 -0.000010827703 -2758.26818736397 -0.000000469933 -2758.26818737011 -0.000000006135 -2758.26818737056 -0.000000000451 -2758.26818737057 -0.000000000011 -2758.26818737058 -0.000000000015 -2758.26818737 19 2.748542918759e+03 -1.191597827218e+04 3.705209727822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345862 IEndB= 345862 NGot= 402653184 MDV= 402431875 LenX= 402431875 LenY= 402323850 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652412 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= 620000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 1.17D+03 2.83D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 2.19D+02 3.15D+00. 132 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 1.02D+00 9.55D-02. 132 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.38D-03 3.36D-03. 105 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 3.72D-07 3.34D-05. 17 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 3.53D-11 3.61D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 6.93D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 653 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 494.433 1.627 283.160 -0.581 18.411 142.007 769.609 0.863 563.656 -6.813 50.402 246.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7754S 2018-02-20T15:55:14.000+01:00 -100.72131 -100.70509 -100.70123 -100.70030 -18.73573 -14.05259 -14.04227 -10.00839 -9.98243 -9.97871 -9.97558 -9.97267 -9.97163 -9.97136 -9.96744 -9.96701 -9.93627 -9.93519 -9.93026 -9.92729 -9.92637 -9.92279 -9.92019 -9.91941 -9.91928 -9.90519 -9.20016 -9.18407 -9.17983 -9.17889 -7.02579 -7.01234 -7.01190 -7.01014 -7.00555 -7.00462 -6.99601 -6.99549 -6.99203 -6.99177 -6.99110 -6.99083 -0.95216 -0.89899 -0.87237 -0.83062 -0.80180 -0.79847 -0.78941 -0.78229 -0.76315 -0.73344 -0.71336 -0.70574 -0.69437 -0.67989 -0.66861 -0.64344 -0.63536 -0.60356 -0.59577 -0.57187 -0.56530 -0.54849 -0.52758 -0.52424 -0.50443 -0.48979 -0.48118 -0.46233 -0.45275 -0.44265 -0.43995 -0.42773 -0.42432 -0.41792 -0.41258 -0.41074 -0.40419 -0.39876 -0.39162 -0.38938 -0.38469 -0.37436 -0.37227 -0.36494 -0.36345 -0.35985 -0.35351 -0.34957 -0.34525 -0.34301 -0.34202 -0.33048 -0.32148 -0.31671 -0.31075 -0.30223 -0.28799 -0.27437 -0.26958 -0.26854 -0.26644 -0.26539 -0.26449 -0.25218 -0.23926 -0.22466 -0.22062 -0.20462 -0.18287 -0.07711 -0.06160 -0.04993 -0.04633 -0.04273 -0.03653 -0.02674 -0.00654 0.00151 0.04830 0.05072 0.05690 0.07081 0.07411 0.08108 0.08549 0.09072 0.09634 0.10139 0.10388 0.10802 0.11656 0.12206 0.13159 0.13189 0.14339 0.14499 0.14658 0.14989 0.15616 0.16218 0.16697 0.16908 0.17404 0.18677 0.19009 0.19412 0.20326 0.20525 0.20671 0.21510 0.22069 0.22426 0.23262 0.23890 0.24613 0.24728 0.25411 0.25503 0.25716 0.26461 0.26868 0.28168 0.28546 0.29178 0.29416 0.30438 0.30714 0.31236 0.31442 0.31750 0.32468 0.32695 0.33735 0.34183 0.34680 0.35334 0.35771 0.36167 0.36455 0.36750 0.37632 0.38099 0.38689 0.39198 0.39786 0.40056 0.40597 0.40907 0.41349 0.41778 0.42863 0.43279 0.44172 0.44391 0.44960 0.46070 0.47579 0.48184 0.48900 0.49398 0.50522 0.51452 0.51800 0.52738 0.53343 0.53635 0.54778 0.55977 0.57231 0.57696 0.59202 0.59806 0.60355 0.62063 0.63174 0.63399 0.64903 0.65371 0.66311 0.67160 0.67831 0.69013 0.69376 0.69671 0.70261 0.70724 0.71435 0.72942 0.73557 0.75500 0.75731 0.77959 0.80028 0.80329 0.80764 0.81110 0.83926 0.84370 0.85471 0.86251 0.87592 0.88296 0.90135 0.91193 0.91552 0.92825 0.93528 0.94597 0.94834 0.96080 0.97210 0.98143 1.00395 1.01038 1.01591 1.04457 1.05263 1.06400 1.07204 1.07448 1.08625 1.09362 1.10284 1.11287 1.12208 1.13867 1.14839 1.15485 1.15819 1.18243 1.19562 1.21338 1.22384 1.23411 1.27201 1.28240 1.34138 1.39359 1.44275 1.45132 1.46428 1.48718 1.54723 1.69340 5.86866 5.89088 5.89142 5.89280 5.89409 5.89718 5.89962 5.91132 5.91270 5.91339 5.92325 5.93916 8.64808 8.66208 8.82797 8.88339 22.25905 22.41093 22.43468 22.46428 22.47618 22.53662 22.56047 22.56576 22.58718 22.60267 22.60307 22.61742 22.64042 22.66813 22.71389 22.72810 22.76186 22.79332 22.82374 31.50106 31.53400 41.55464 217.52176 217.53769 217.73240 217.79778 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 44 Cl Cl Cl Cl O N N 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 H H H -0.038544 -0.019370 -0.053891 -0.054184 -0.221415 -0.183892 -0.472473 0.303618 -0.698687 0.167719 0.412764 0.270778 0.489590 -0.614823 -0.401881 -0.627077 -0.389357 -0.479769 0.738984 -0.388283 -0.389997 -0.313308 -0.586800 -0.587306 0.220929 -0.771906 0.259407 0.264129 0.249720 0.241822 0.235374 0.267631 0.249837 0.250689 0.251918 0.251761 0.294211 0.269084 0.294100 0.269598 0.309281 0.256940 0.258708 0.214370 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 Cl Cl Cl Cl O N N C C C C C C C C C C C C C C C C C C C -0.038544 -0.019370 -0.053891 -0.054184 -0.221415 -0.183892 -0.163193 0.303618 -0.175150 0.167719 0.412764 0.270778 0.489590 -0.365103 -0.160059 -0.627077 -0.153983 -0.212138 0.738984 0.112242 0.113682 -0.313308 -0.023504 -0.023608 0.220929 -0.041888 0.00000 -7.28928972e-01 9.87464310e-01 -9.10294979e-01 4.94432573e+02 1.62711775e+00 2.83159753e+02 -5.80564632e-01 1.84106684e+01 1.42007128e+02 -5.2801 -2.8152 -0.0006 -0.0004 0.0018 1.0792 19.6392 21.3548 29.6699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.6029 21.3362 29.6642 30.5652 43.3385 60.5841 67.2686 71.2379 76.0487 89.5036 98.3323 107.9922 124.8799 134.3849 159.8604 165.8883 196.3226 204.8095 215.8643 225.4801 241.8598 262.0624 271.2293 278.9188 289.3699 319.6273 340.0633 363.3300 392.4212 403.5100 431.4705 446.9767 478.9954 523.7304 526.1947 533.4807 546.2198 556.6224 569.9648 580.2820 605.2778 643.0306 665.5225 681.6320 696.9437 701.1416 711.6541 739.6510 746.6546 778.1818 784.9867 791.2475 803.7837 813.5470 848.1166 877.8201 880.0167 909.2484 941.7830 950.9135 963.3183 973.6094 999.1409 1006.4749 1031.8211 1034.5256 1036.4979 1037.5598 1048.8678 1118.3539 1123.9596 1131.5378 1157.5490 1177.5539 1201.9808 1208.4349 1219.2585 1219.8220 1241.3825 1255.5683 1256.9500 1273.3345 1290.2589 1292.2749 1311.9891 1348.9617 1351.7198 1355.7775 1370.8990 1384.1266 1387.5639 1411.1085 1427.0706 1444.4143 1449.1313 1456.0254 1459.5551 1461.8079 1466.5988 1469.8943 1486.3940 1494.1228 1508.8581 1563.0717 1585.0973 1615.9583 1633.6394 1645.3596 2990.0116 2994.0450 3014.2045 3019.4243 3034.2635 3062.4374 3062.9119 3069.8958 3075.3487 3084.3998 3120.1501 3133.4247 3146.2501 3147.0211 3149.1825 3165.5543 3167.9563 3527.8004 12.9196 8.1888 17.2448 14.6991 7.0999 3.5629 3.5617 3.4485 1.4869 4.0663 5.4615 3.4147 2.9654 7.7066 6.3860 11.7754 9.9528 3.8215 3.8152 5.3549 4.1263 5.0499 5.6758 2.9108 5.0238 8.5408 5.1496 6.7889 4.2493 4.7674 2.9547 3.5271 4.1354 1.5167 4.8321 4.4667 3.3647 3.9533 4.1453 3.4330 5.4157 4.3305 7.2020 6.2355 5.3786 5.6300 4.5086 5.9243 3.5333 2.7413 1.2594 1.4242 4.7673 1.4967 1.4795 4.2291 1.5515 4.3757 1.6852 1.7677 2.6416 2.4713 1.4279 2.1834 2.2932 4.5186 3.5966 1.8397 2.1858 1.7890 2.1158 1.1404 1.4813 2.3552 1.7283 2.6344 1.5456 2.2537 2.1937 1.1652 1.1647 1.4840 1.4533 1.4305 2.3214 2.4237 1.2830 1.9998 4.3474 1.2295 1.9882 2.4634 1.4675 1.4614 2.3492 1.8283 1.1163 1.4233 1.8657 1.1487 1.1435 2.7651 1.1926 7.9064 6.9748 9.7154 7.3253 7.0851 1.0611 1.0371 1.0601 1.0608 1.0992 1.0573 1.0585 1.1023 1.1037 1.0988 1.0988 1.0891 1.1089 1.1112 1.0940 1.0939 1.0929 1.0767 0.0029 0.0022 0.0089 0.0081 0.0079 0.0077 0.0095 0.0103 0.0051 0.0192 0.0311 0.0235 0.0272 0.0820 0.0962 0.1909 0.2260 0.0944 0.1047 0.1604 0.1422 0.2043 0.2460 0.1334 0.2479 0.5141 0.3509 0.5280 0.3855 0.4573 0.3241 0.4152 0.5590 0.2451 0.7883 0.7490 0.5915 0.7217 0.7934 0.6811 1.1690 1.0550 1.8794 1.7070 1.5393 1.6307 1.3453 1.9096 1.1606 0.9781 0.4572 0.5253 1.8147 0.5837 0.6270 1.9200 0.7079 2.1314 0.8806 0.9417 1.4443 1.3802 0.8399 1.3031 1.4385 2.8493 2.2766 1.1668 1.4168 1.3183 1.5748 0.8603 1.1694 1.9241 1.4711 2.2666 1.3537 1.9758 1.9918 1.0822 1.0842 1.4177 1.4255 1.4075 2.3543 2.5985 1.3812 2.1658 4.8138 1.3879 2.2554 2.8900 1.7608 1.7964 2.9066 2.2836 1.4011 1.7919 2.3644 1.4623 1.4885 3.6369 1.5997 11.3812 10.3252 14.9475 11.5183 11.3010 5.5891 5.4778 5.6746 5.6982 5.9626 5.8423 5.8509 6.1207 6.1500 6.1591 6.3026 6.3004 6.4674 6.4840 6.3925 6.4582 6.4625 7.8950 0.4309 0.3815 0.7665 0.5482 2.0612 3.3591 5.7751 1.2120 1.1368 0.6527 1.3101 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