Gaussian 09 GINC-KIMIK2063 CBGUSER 000254602 EM64L-G09RevD.01 14-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 371.1321999999997 0 1 AuxInfo=1/0/N:25,26,23,24,19,20,17,18,11,12,15,16,21,22,13,14,7,8,9,10,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ClClOONNC3C3C3C3CCC3C3CCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s5s7;s6s8;s7;s8s13;s3s5;s4s6;s5;s6;s13;s14;s1s17;s2s18;s19;s20s23;s21;s22;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17156.inp" -scrdir="/scratch/" chk=000254602.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 000254602 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 21 22 9 15 10 16 11 15 17 12 16 18 9 11 13 10 12 14 10 27 28 29 30 14 19 20 31 32 33 34 21 35 36 22 37 38 23 39 24 40 25 41 26 42 24 43 44 45 46 47 48 49 50 1.8242 1.8242 1.3761 1.4549 1.3761 1.4549 1.4979 1.484 1.4928 1.4979 1.484 1.4928 1.3767 1.5066 1.4405 1.3767 1.5066 1.4405 1.4423 1.1143 1.1177 1.1143 1.1177 1.4233 1.4279 1.4279 1.1084 1.1101 1.1084 1.1101 1.5404 1.1137 1.1116 1.5404 1.1137 1.1116 1.3754 1.0886 1.3754 1.0886 1.5109 1.1149 1.5109 1.1149 1.4191 1.0887 1.0887 1.0969 1.0987 1.1027 1.0969 1.0987 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 9 10 11 11 15 12 12 16 9 9 11 10 10 12 3 3 7 4 4 8 5 5 5 7 7 27 6 6 6 8 8 29 7 7 14 8 8 13 3 3 3 5 5 31 4 4 4 6 6 33 5 5 5 21 21 35 6 6 6 22 22 37 13 13 23 14 14 24 1 1 1 17 17 25 2 2 2 18 18 26 19 19 24 20 20 23 21 21 21 45 45 46 22 22 22 48 48 49 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 16 15 17 17 16 18 18 11 13 13 12 14 14 7 10 10 8 9 9 7 27 28 27 28 28 8 29 30 29 30 30 14 19 19 13 20 20 5 31 32 31 32 32 6 33 34 33 34 34 21 35 36 35 36 36 22 37 38 37 38 38 23 39 39 24 40 40 17 25 41 25 41 41 18 26 42 26 42 42 24 43 43 23 44 44 45 46 47 46 47 47 48 49 50 49 50 50 114.7502 114.7504 111.9081 112.9064 112.8419 111.9077 112.9073 112.8416 119.5097 119.4308 121.0494 119.5096 119.4308 121.0495 124.4713 114.7114 120.8104 124.4715 114.7112 120.8103 110.6845 113.2578 106.1782 109.4738 109.469 107.6345 110.6838 113.258 106.1785 109.4737 109.4691 107.6348 119.7485 121.4317 118.8197 119.7485 121.4317 118.8198 108.7825 106.8608 101.5948 115.4135 110.8458 112.2791 108.7825 106.8606 101.595 115.4135 110.8461 112.2788 106.5111 112.3253 112.7975 109.9689 110.0257 105.2483 106.5113 112.3236 112.7995 109.9676 110.0268 105.2481 121.0492 119.2523 119.6984 121.0492 119.2523 119.6985 105.8437 107.7121 105.9177 114.1961 111.0531 111.5499 105.8433 107.7118 105.918 114.197 111.0525 111.5499 120.131 120.7911 119.0779 120.131 120.7911 119.0779 112.6897 111.6669 110.2778 106.9137 107.726 107.3172 112.6898 111.6666 110.2782 106.9134 107.7268 107.3165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 15 15 9 9 9 16 16 10 10 10 15 15 15 17 17 17 11 11 11 17 17 17 11 11 11 15 15 15 16 16 16 18 18 18 12 12 12 18 18 18 12 12 12 16 16 16 11 11 13 13 9 9 9 13 13 13 9 9 11 11 12 12 14 14 10 10 10 14 14 14 10 10 12 12 3 3 7 7 7 7 19 19 7 7 14 14 8 8 13 13 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 13 13 39 39 14 14 40 40 1 1 1 17 17 17 41 41 41 2 2 2 18 18 18 42 42 42 19 19 43 43 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 9 9 15 15 15 10 10 16 16 16 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 24 7 10 5 31 32 8 9 6 33 34 7 27 28 7 27 28 3 31 32 3 31 32 21 35 36 21 35 36 8 29 30 8 29 30 4 33 34 4 33 34 22 37 38 22 37 38 3 10 3 10 5 27 28 5 27 28 14 19 14 19 4 9 4 9 6 29 30 6 29 30 13 20 13 20 4 8 4 8 8 20 8 20 23 39 23 39 24 40 24 40 1 25 41 1 25 41 1 25 41 2 26 42 2 26 42 2 26 42 24 43 24 43 23 44 23 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 20 44 20 44 -17.0294 163.9287 48.1863 -77.0339 165.1533 -17.0269 163.9308 48.1845 -77.0355 165.152 44.8985 -78.478 163.6157 173.5189 50.1423 -67.764 -63.5268 56.5239 -174.4222 167.8188 -72.1305 56.9234 112.8225 -7.6275 -126.3786 -119.0426 120.5074 1.7563 44.9014 -78.4746 163.6185 173.5218 50.1458 -67.7611 -63.5279 56.5225 -174.4237 167.817 -72.1325 56.9213 112.853 -7.5945 -126.3454 -119.0121 120.5404 1.7895 -1.4629 177.5237 179.6801 -1.3333 -12.7834 112.7512 -129.4858 166.0546 -68.4108 49.3522 0.5524 -179.4669 -178.2865 1.6941 -1.4633 177.5237 179.6798 -1.3332 -12.7857 112.7486 -129.4881 166.0522 -68.4135 49.3498 0.5523 -179.467 -178.2865 1.6942 -0.0747 -179.1554 -179.1551 1.7642 -0.1499 179.8689 179.8689 -0.1123 -179.9029 0.0584 0.0779 -179.9607 -179.903 0.0584 0.0778 -179.9608 -169.9546 71.7364 -55.453 -47.9996 -166.3086 66.502 67.4851 -50.824 -178.0134 -169.9555 71.7356 -55.454 -48.0032 -166.3121 66.4982 67.481 -50.8279 -178.0175 -0.0052 179.9925 -179.9664 0.0313 -0.0051 179.9925 -179.9663 0.0313 -59.723 60.6356 179.8603 57.5164 177.875 -62.9003 -175.5507 -55.1921 64.0326 -59.7295 60.6285 179.8524 57.5097 177.8678 -62.9083 -175.5574 -55.1994 64.0245 -0.032 179.9703 179.9702 -0.0275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 300 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 17867 LenP2D= 54176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 7.57D-05 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00352 0.00454 0.00474 0.00529 0.00622 0.00737 0.00763 0.01208 0.01246 0.01379 0.01402 0.01528 0.01655 0.01663 0.01704 0.01716 0.01794 0.01859 0.01950 0.01963 0.01989 0.02064 0.02111 0.02121 0.02161 0.02256 0.03666 0.03934 0.04196 0.04259 0.04285 0.04605 0.05221 0.05323 0.05374 0.05507 0.05741 0.05748 0.05824 0.05852 0.06169 0.06205 0.06632 0.06702 0.06957 0.07309 0.09619 0.09780 0.09858 0.09895 0.10423 0.10500 0.10524 0.10561 0.11168 0.11811 0.11867 0.12033 0.13181 0.13689 0.14823 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16033 0.16085 0.16171 0.16776 0.17181 0.17331 0.18620 0.18790 0.19235 0.19762 0.21089 0.22000 0.22061 0.22275 0.22578 0.22827 0.23862 0.24307 0.24488 0.24727 0.24985 0.24999 0.25088 0.25361 0.27950 0.28292 0.28390 0.30391 0.30991 0.31276 0.31496 0.31604 0.31796 0.31823 0.31843 0.32087 0.32141 0.32148 0.32159 0.32216 0.32271 0.32432 0.32443 0.32594 0.32688 0.32769 0.32848 0.32858 0.33060 0.33373 0.33614 0.33716 0.33823 0.33905 0.34025 0.34218 0.34961 0.34965 0.34971 0.35019 0.36312 0.36408 0.37718 0.38939 0.39171 0.39219 0.39697 0.41157 0.41257 0.42614 0.45313 0.45555 0.48048 0.48553 0.48698 0.49771 RFO step: Lambda=-1.45960307D-07. 1 2 0.00083290 0.00000060 0.00000056 0.00000035 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 R47 R48 R49 R50 R51 R52 R53 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 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2.70973 2.70973 2.09164 2.07672 2.09164 2.07672 2.93714 2.08804 2.09034 2.93712 2.08806 2.09034 2.64331 2.06947 2.64331 2.06947 2.88479 2.08400 2.88478 2.08400 2.69435 2.06996 2.06996 2.08762 2.08393 2.09020 2.08761 2.08393 2.09021 1.94745 1.94745 1.96741 2.06990 2.12098 1.96740 2.06991 2.12096 2.09369 2.08222 2.10722 2.09368 2.08222 2.10722 2.16617 2.00883 2.10818 2.16618 2.00882 2.10818 1.95837 1.91515 1.88647 1.92428 1.91893 1.85756 1.95835 1.91516 1.88648 1.92428 1.91893 1.85756 2.09199 2.12042 2.07077 2.09199 2.12042 2.07077 1.97948 1.82409 1.81064 1.93401 1.96266 1.94544 1.97945 1.82411 1.81063 1.93402 1.96266 1.94545 2.02042 1.88314 1.89684 1.89099 1.89912 1.86765 2.02035 1.88323 1.89683 1.89102 1.89907 1.86767 2.11834 2.08918 2.07563 2.11834 2.08918 2.07563 1.84619 1.88330 1.79588 2.02469 1.93705 1.95752 1.84615 1.88332 1.79586 2.02470 1.93706 1.95754 2.09407 2.09676 2.09236 2.09407 2.09676 2.09236 1.93081 1.93630 1.91503 1.88959 1.89960 1.89160 1.93083 1.93631 1.91505 1.88959 1.89954 1.89162 -0.23856 2.90696 0.80067 -1.30767 2.93521 -0.23855 2.90698 0.80067 -1.30768 2.93519 0.71976 -1.42578 2.83852 -1.91424 2.22341 0.20453 -1.06414 0.98099 -3.11187 1.55308 -2.68497 -0.49464 1.20509 -0.91618 -2.93553 -1.38265 2.77927 0.75992 0.71984 -1.42570 2.83860 -1.91411 2.22353 0.20464 -1.06420 0.98094 -3.11190 1.55299 -2.68506 -0.49471 1.20549 -0.91583 -2.93524 -1.38221 2.77965 0.76024 -0.05527 3.08217 3.09792 -0.04782 -0.17071 1.96967 -2.27075 2.95912 -1.18368 0.85908 0.01391 -3.12357 -3.11600 0.02971 -0.05527 3.08218 3.09793 -0.04781 -0.17076 1.96963 -2.27079 2.95906 -1.18373 0.85903 0.01390 -3.12358 -3.11600 0.02971 0.05849 -3.07931 -3.07931 0.06608 0.00323 3.14082 3.14083 -0.00476 3.14047 0.00711 0.00294 -3.13042 3.14047 0.00711 0.00295 -3.13041 -2.81912 1.37736 -0.88350 -0.70205 -2.78877 1.23356 1.32271 -0.76400 -3.02486 -2.81892 1.37756 -0.88334 -0.70177 -2.78847 1.23381 1.32300 -0.76370 -3.02461 0.00086 -3.13973 3.13428 -0.00630 0.00085 -3.13972 3.13427 -0.00631 -1.06456 1.03288 3.12252 1.00187 3.09931 -1.09424 -3.03036 -0.93292 1.15672 -1.06439 1.03306 3.12274 1.00200 3.09945 -1.09405 -3.03019 -0.93274 1.15694 -0.00280 3.13778 3.13779 -0.00482 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.005575 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.474575e-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 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 21 22 9 15 10 16 11 15 17 12 16 18 9 11 13 10 12 14 10 27 28 29 30 14 19 20 31 32 33 34 21 35 36 22 37 38 23 39 24 40 25 41 26 42 24 43 44 45 46 47 48 49 50 1.9293 1.9294 1.4024 1.5331 1.4024 1.5331 1.4823 1.4222 1.4756 1.4823 1.4222 1.4756 1.4037 1.5309 1.4423 1.4037 1.5309 1.4423 1.447 1.1116 1.1053 1.1116 1.1053 1.4488 1.434 1.434 1.1069 1.099 1.1069 1.099 1.5542 1.105 1.1062 1.5543 1.105 1.1062 1.3988 1.0951 1.3988 1.0951 1.5265 1.1028 1.5265 1.1028 1.4258 1.0954 1.0954 1.1047 1.1028 1.1061 1.1047 1.1028 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 9 10 11 11 15 12 12 16 9 9 11 10 10 12 3 3 7 4 4 8 5 5 5 7 7 27 6 6 6 8 8 29 7 7 14 8 8 13 3 3 3 5 5 31 4 4 4 6 6 33 5 5 5 21 21 35 6 6 6 22 22 37 13 13 23 14 14 24 1 1 1 17 17 25 2 2 2 18 18 26 19 19 24 20 20 23 21 21 21 45 45 46 22 22 22 48 48 49 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 16 15 17 17 16 18 18 11 13 13 12 14 14 7 10 10 8 9 9 7 27 28 27 28 28 8 29 30 29 30 30 14 19 19 13 20 20 5 31 32 31 32 32 6 33 34 33 34 34 21 35 36 35 36 36 22 37 38 37 38 38 23 39 39 24 40 40 17 25 41 25 41 41 18 26 42 26 42 42 24 43 43 23 44 44 45 46 47 46 47 47 48 49 50 49 50 50 111.5904 111.5915 112.7265 118.5896 121.5185 112.7266 118.5908 121.5222 119.9554 119.3058 120.7354 119.955 119.3054 120.7363 124.115 115.0981 120.7864 124.115 115.0973 120.7872 112.2071 109.7244 108.0848 110.2501 109.9509 106.436 112.2077 109.7225 108.0847 110.2499 109.9517 106.4367 119.8616 121.4891 118.6488 119.8615 121.4894 118.6487 113.4146 104.5165 103.7486 110.8152 112.4444 111.4602 113.4155 104.5155 103.7494 110.8146 112.4451 111.4595 115.7735 107.8958 108.6855 108.3487 108.7953 107.0046 115.7821 107.8952 108.6835 108.3455 108.7947 107.0014 121.3687 119.7014 118.9283 121.3688 119.7014 118.9282 105.7674 107.9189 102.8988 115.9903 110.9962 112.1588 105.7662 107.9158 102.8983 115.996 110.9974 112.1559 119.9821 120.1404 119.8775 119.9822 120.1404 119.8774 110.6266 110.9539 109.7223 108.2645 108.8275 108.3826 110.6288 110.9541 109.7197 108.2637 108.8282 108.3829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 15 15 9 9 9 16 16 10 10 10 15 15 15 17 17 17 11 11 11 17 17 17 11 11 11 15 15 15 16 16 16 18 18 18 12 12 12 18 18 18 12 12 12 16 16 16 11 11 13 13 9 9 9 13 13 13 9 9 11 11 12 12 14 14 10 10 10 14 14 14 10 10 12 12 3 3 7 7 7 7 19 19 7 7 14 14 8 8 13 13 5 5 5 35 35 35 36 36 36 6 6 6 37 37 37 38 38 38 13 13 39 39 14 14 40 40 1 1 1 17 17 17 41 41 41 2 2 2 18 18 18 42 42 42 19 19 43 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 9 9 15 15 15 10 10 16 16 16 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 17 17 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 9 9 9 9 11 11 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 12 12 14 14 14 14 10 10 10 10 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 24 24 24 7 10 5 31 32 8 9 6 33 34 7 27 28 7 27 28 3 31 32 3 31 32 21 35 36 21 35 36 8 29 30 8 29 30 4 33 34 4 33 34 22 37 38 22 37 38 3 10 3 10 5 27 28 5 27 28 14 19 14 19 4 9 4 9 6 29 30 6 29 30 13 20 13 20 4 8 4 8 8 20 8 20 23 39 23 39 24 40 24 40 1 25 41 1 25 41 1 25 41 2 26 42 2 26 42 2 26 42 24 43 24 43 23 44 23 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 20 44 20 -13.6767 166.5773 45.8688 -74.9376 168.1634 -13.6765 166.5796 45.8659 -74.9395 168.1624 41.2348 -81.6887 162.6354 -109.6626 127.4139 11.738 -60.9563 56.228 -178.285 88.9788 -153.8369 -28.3499 69.0909 -52.4606 -168.1583 -79.1567 159.2918 43.5941 41.2357 -81.6865 162.6376 -109.6721 127.4057 11.7298 -60.9537 56.2294 -178.2845 88.9913 -153.8256 -28.3395 69.0587 -52.4941 -168.1867 -79.1991 159.2482 43.5555 -3.1531 176.5792 177.5095 -2.7582 -9.7895 112.8369 -130.1137 169.5383 -67.8353 49.214 0.7986 -178.9596 -178.5335 1.7083 -3.1499 176.58 177.512 -2.758 -9.7933 112.831 -130.1184 169.5351 -67.8406 49.2101 0.7984 -178.9599 -178.5344 1.7073 3.3213 -176.4318 -176.434 3.8129 0.1919 179.957 179.9569 -0.2779 179.9328 0.4047 0.1718 -179.3563 179.9332 0.4041 0.172 -179.357 -161.5075 78.9332 -50.6025 -40.1986 -159.7579 70.7064 75.7997 -43.7596 -173.2953 -161.5476 78.8945 -50.6433 -40.2359 -159.7938 70.6683 75.7566 -43.8013 -173.3392 0.0493 -179.8962 179.581 -0.3646 0.0491 -179.897 179.5817 -0.3643 -61.0513 59.1291 178.866 57.3315 177.512 -62.7512 -173.6955 -53.515 66.2218 -61.0459 59.1352 178.8708 57.3366 177.5177 -62.7466 -173.6862 -53.5051 66.2306 -0.1623 179.7839 179.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.906866 2.739465 8.136164 5.027789 6.287037 3.392190 7.967179 1.104983 9.682254 5.196327 7.399366 2.172055 9.334112 6.490390 7.492004 3.506169 8.934572 3.333547 2.384769 8.441045 8.791136 4.103228 3.633486 7.826190 8.607572 0.000000 3.085255 10.792001 3.707530 6.154314 2.108750 8.459465 4.434233 6.825113 4.466847 5.772996 3.451036 8.222048 5.743408 6.819932 2.711154 7.547433 1.106186 9.383824 6.279898 8.110423 2.178777 9.011198 7.644217 8.469324 2.749162 8.353547 4.080670 3.602663 8.620838 8.967257 3.593434 2.411665 7.485986 7.985336 1.777516 0.000000 11.090692 2.731547 6.643692 4.331806 8.677387 2.097687 6.657440 3.994906 5.907359 4.562761 8.136741 2.739707 6.287598 5.028295 7.967679 3.392107 9.682504 1.104970 7.399958 5.196797 9.333689 2.172047 7.492570 6.490893 8.935296 3.506272 8.441738 8.791648 3.333550 2.385215 7.826760 8.608015 4.103014 3.633287 10.438542 10.270459 0.000000 10.790499 3.084854 6.154079 3.707325 8.459235 2.108728 6.824961 4.434178 5.772819 4.466708 8.221873 3.451072 6.819842 5.743373 7.547171 2.710975 9.383413 1.106190 8.110355 6.279938 9.010108 2.178815 8.469310 7.644253 8.353516 2.749552 8.620703 8.967077 4.080731 3.602772 7.485706 7.985050 3.593290 2.411421 10.269842 9.806309 1.777472 0.000000 6.212732 9.042979 5.144004 6.298245 4.050350 7.180230 2.744154 4.689920 4.138671 4.937751 2.595569 6.045250 2.193556 3.474991 4.945108 7.250516 4.781158 8.020900 1.095113 3.918798 5.128922 7.626844 2.153538 3.433123 6.270819 7.933297 2.494223 2.235929 6.341384 6.202511 4.945083 5.970241 7.255859 8.219600 4.549785 5.809246 8.361755 8.970175 0.000000 9.041554 6.213459 6.298254 5.144020 7.180219 4.050376 4.689920 2.744160 4.937763 4.138677 6.045230 2.595602 3.474989 2.193555 7.250488 4.945164 8.020776 4.781146 3.918798 1.095113 7.626713 5.128443 3.433124 2.153539 7.934704 6.269532 6.341331 6.202486 2.494368 2.235896 7.255782 8.219579 4.945182 5.970298 8.361145 8.970275 4.550154 5.809342 5.013662 0.000000 2.426619 9.982005 3.584660 5.050285 2.793230 6.847248 3.154642 4.972922 3.424018 4.347915 2.937807 6.284325 3.953119 4.802116 3.656312 6.085845 2.204553 8.076273 4.508251 5.897218 1.102813 8.109116 5.648165 6.260154 2.194614 7.936045 4.019826 2.581393 6.360535 7.102733 4.584450 4.076749 5.691950 6.820844 2.592995 3.100779 8.776638 8.634122 4.380887 6.690119 0.000000 9.982708 2.426677 5.052560 3.586654 6.849230 2.793724 4.974489 3.155574 4.349886 3.425815 6.285991 2.937948 4.803058 3.953649 6.088030 3.657590 8.078147 2.204610 5.897832 4.508001 8.110386 1.102812 6.260225 5.647819 7.938467 2.194544 6.362103 7.104230 4.019803 2.580707 5.694049 6.823136 4.585586 4.078078 8.778218 8.636441 2.592740 3.100853 6.690923 4.380198 7.650073 0.000000 8.154186 9.390748 7.145898 7.595692 6.465663 7.710580 4.674243 5.395448 5.900231 6.201129 4.997616 6.319960 3.461255 3.953124 7.238597 8.155544 7.146056 8.478915 2.166813 3.435563 7.228231 8.261009 1.095381 2.188352 8.287258 8.973383 4.876874 4.617111 6.391346 6.174457 7.174491 8.298207 8.101031 9.213313 6.894559 8.211226 8.500184 9.533208 2.478532 4.331660 6.299678 7.247464 0.000000 9.389510 8.155095 7.595691 7.145907 7.710561 6.465685 5.395443 4.674247 6.201134 5.900230 6.319930 4.997648 3.953121 3.461254 8.155498 7.238651 8.478850 7.146057 3.435561 2.166814 8.261246 7.227718 2.188351 1.095381 8.974999 8.285694 6.391243 6.174447 4.877008 4.617097 8.100926 9.213273 7.174602 8.298260 8.499611 9.533218 6.895015 8.211300 4.331659 2.478532 7.247497 6.298970 2.517153 0.000000 2.982961 10.704121 3.829381 5.452910 3.751874 7.746084 5.174302 6.653331 4.674299 5.511197 4.883841 7.767920 6.386357 7.041530 3.805044 6.560071 2.864353 8.817264 7.248748 8.345891 2.176873 8.816714 8.497103 8.990505 1.104724 8.152134 5.819263 5.023720 7.983516 8.720419 4.893516 3.330730 6.266987 6.839597 3.739028 2.557615 9.750199 9.031606 7.106968 8.987997 3.106098 8.687907 9.235277 10.024742 0.000000 2.968688 10.350331 4.023528 4.929340 4.308333 6.895491 4.887448 5.833224 4.405361 4.916980 4.984956 6.804709 5.808451 6.232675 4.500042 5.747005 3.557715 8.148289 6.701476 7.403927 2.179542 8.422364 7.780056 8.094364 1.102788 8.026602 6.063767 4.958591 6.804267 7.822670 5.580643 4.400947 5.198361 6.167128 4.320519 3.775382 8.978541 8.401430 6.755974 7.943844 2.512707 8.285541 8.558439 9.056502 1.788905 0.000000 3.806982 8.982184 2.314236 3.694462 3.108503 5.980261 3.773530 4.899694 3.025425 3.725528 3.939347 5.995916 4.945744 5.419804 2.884934 4.851459 2.892172 7.056417 6.014554 6.762127 2.166395 7.076413 7.221305 7.547363 1.106099 6.524189 4.924702 4.291170 6.278914 6.940360 3.928624 2.802406 4.634129 5.233366 3.923220 3.070159 7.972552 7.335099 6.084752 7.342457 2.575331 6.933764 8.079093 8.588007 1.797931 1.791353 0.000000 10.702124 2.982894 5.451663 3.828682 7.744615 3.751674 6.651868 5.173291 5.509888 4.673245 7.766378 4.883254 7.040100 6.385136 6.558619 3.804895 8.815815 2.864533 8.344382 7.247622 8.814681 2.176876 8.989069 8.495846 8.150989 1.104738 7.981885 8.718922 5.818852 5.023090 6.265343 6.838284 4.893429 3.331021 9.748639 9.030611 3.739406 2.558074 8.986395 7.106056 8.684646 3.106070 10.023256 9.234091 8.611215 8.497167 7.047694 0.000000 10.349771 2.968693 4.929760 4.024184 6.895363 4.308291 5.832507 4.886697 4.916792 4.405220 6.804084 4.984284 6.231499 5.807235 5.747182 4.500656 8.148297 3.557785 7.402475 6.699951 8.421806 2.179505 8.092658 7.778316 8.027050 1.102783 6.803409 7.821997 6.063198 4.957493 5.198244 6.167710 5.581217 4.402102 8.978358 8.402021 4.320575 3.775688 7.942450 6.754481 8.283640 2.512568 9.054686 8.556573 8.498748 8.556046 6.941106 1.788904 0.000000 8.980703 3.806960 3.693693 2.314284 5.978952 3.108242 4.897761 3.771848 3.724058 3.024148 5.994089 3.938159 5.417581 4.943627 4.850398 2.885514 7.055348 2.892193 6.759736 6.012379 7.074896 2.166322 7.544891 7.218936 6.524005 1.106093 6.276838 6.938569 4.923786 4.289629 4.632656 5.232842 3.929161 2.804009 7.971197 7.334716 3.923158 3.070698 7.340078 6.082788 6.930791 2.575270 8.585466 8.076732 7.048793 6.940544 5.424722 1.797945 1.791349 0.000000 0.2637775 0.0980255 0.0840509 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= 287 288 289 289 289 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 112244 LenC2= 19038 LenP2D= 57946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.21D-05 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 299 299 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1954.67173252934 -1954.77385841516 -0.102125885818 -1954.97245563056 -0.198597215400 -1954.96578286748 0.006672763076 -1955.01504921412 -0.049266346640 -1955.02381755274 -0.008768338617 -1955.02401070114 -0.000193148398 -1955.02407937369 -0.000068672549 -1955.02408028063 -0.000000906943 -1955.02404180493 0.000038475706 -1955.02407156121 -0.000029756287 -1955.02407103187 0.000000529346 -1955.02407172248 -0.000000690615 -1955.02407172824 -0.000000005758 -1955.02407172875 -0.000000000507 -1955.02407172881 -0.000000000067 -1955.02407172891 -0.000000000092 -1955.02407173 17 1.948129422593e+03 -9.739741599635e+03 3.264936571155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. -3.87897048e-05 -1.27760096e-01 -1.23146187e-04 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.035258511 -0.004973964 0.005655373 -0.035260434 -0.004971545 -0.005652223 -0.003588961 0.013656186 -0.000462940 0.003587843 0.013657022 0.000468079 0.000250447 0.000852620 0.022795739 -0.000251927 0.000856370 -0.022793978 0.002814942 -0.011387862 -0.000358096 -0.002813741 -0.011388777 0.000353896 -0.014606498 -0.000125329 -0.001741737 0.014606576 -0.000125378 0.001741190 0.007970087 0.001831390 -0.010190158 -0.007968662 0.001827368 0.010190132 0.012126213 0.003434382 0.003009559 -0.012126851 0.003435504 -0.003008458 0.002204787 0.002348715 -0.017420833 -0.002204264 0.002342048 0.017421793 -0.004715185 -0.002998275 -0.008114492 0.004713702 -0.003005520 0.008115444 0.008669182 0.012951777 0.001363386 -0.008669451 0.012951277 -0.001358595 -0.014926722 -0.005383426 -0.001555556 0.014927124 -0.005385518 0.001553842 -0.004056999 -0.015004223 -0.000829280 0.004057752 -0.015004412 0.000823891 -0.008546322 0.008548778 -0.009504178 0.008544353 0.008547957 0.009505129 0.003247286 0.000581704 0.002221134 -0.002248796 0.002593967 0.005972670 -0.003247184 0.000581131 -0.002221141 0.002248198 0.002597834 -0.005971421 0.003426847 -0.001952609 0.005253003 0.005544196 -0.006681718 0.006988505 -0.003427951 -0.001951508 -0.005253655 -0.005543452 -0.006679635 -0.006990793 -0.003628183 0.000951939 -0.003471784 -0.001686110 0.000626180 -0.003318951 0.003631136 0.000956009 0.003473379 0.001685252 0.000628691 0.003316468 0.004194268 -0.000601980 0.001099118 -0.004194459 -0.000602144 -0.001099444 -0.000707168 0.005678508 0.006882097 0.000706973 0.005678296 -0.006884034 0.002971145 -0.003605159 0.000567596 -0.002970621 -0.003604934 -0.000568830 0.002374115 0.001579107 0.005846147 0.002021791 -0.001376700 -0.002799816 -0.002515448 -0.001544256 -0.000413551 -0.002373653 0.001579730 -0.005846859 -0.002020812 -0.001376586 0.002798867 0.002517129 -0.001543031 0.000414366 0.035260434 0.007796393 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1955.05429020790 -1955.05430722284 -0.000017014936 -1955.05430589112 0.000001331713 -1955.05430752947 -0.000001638344 -1955.05430756776 -0.000000038290 -1955.05430757584 -0.000000008078 -1955.05430757682 -0.000000000988 -1955.05430757695 -0.000000000124 -1955.05430757682 0.000000000124 -1955.05430758 9 1.947305035677e+03 -9.969117636972e+03 3.380128864727e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. (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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-9.963258 -9.963248 -9.949657 -9.949653 -9.946313 -9.946308 -9.922794 -9.922589 -9.922154 -9.922145 -9.909365 -9.909362 -9.908825 -9.908571 -9.891503 -9.891501 -9.154573 -9.154571 -6.979742 -6.979742 -6.967065 -6.967065 -6.966900 -6.966900 -0.979181 -0.962246 -0.869204 -0.865182 -0.802603 -0.768347 -0.768185 -0.751985 -0.734117 -0.691589 -0.684111 -0.680400 -0.674876 -0.660493 -0.651837 -0.648874 -0.620542 -0.598340 -0.581549 -0.551923 -0.551806 -0.536306 -0.525867 -0.514816 -0.488528 -0.486305 -0.482531 -0.460426 -0.457128 -0.447704 -0.433239 -0.433120 -0.411439 -0.406665 -0.403534 -0.400996 -0.397137 -0.396219 -0.394096 -0.392161 -0.392100 -0.383472 -0.376731 -0.372217 -0.365467 -0.364361 -0.353925 -0.341737 -0.331669 -0.329649 -0.329295 -0.326533 -0.324599 -0.323428 -0.315282 -0.312654 -0.308422 -0.301971 -0.289315 -0.284558 -0.259128 -0.250301 -0.248725 -0.245873 -0.245566 -0.244669 -0.196003 -0.195710 -0.191727 -0.186643 -0.071639 -0.040648 -0.031519 -0.031038 -0.009296 0.021888 0.047423 0.055697 0.062615 0.067154 0.079892 0.082724 0.086807 0.092619 0.092989 0.099057 0.101502 0.108910 0.111814 0.114529 0.117216 0.119141 0.126909 0.128021 0.128779 0.133304 0.138749 0.140843 0.154531 0.155848 0.160905 0.165370 0.165665 0.168151 0.175547 0.177945 0.180030 0.188203 0.191782 0.194520 0.198450 0.200987 0.204681 0.208794 0.210129 0.219638 0.223785 0.231324 0.232781 0.242884 0.252253 0.261944 0.263698 0.269014 0.269128 0.278796 0.279358 0.286881 0.288555 0.300105 0.303287 0.308533 0.313298 0.313894 0.322142 0.323007 0.325852 0.334046 0.334069 0.338573 0.341931 0.355242 0.356498 0.361258 0.364650 0.366023 0.368092 0.370481 0.375278 0.378054 0.388422 0.393571 0.399143 0.404246 0.406940 0.414468 0.416050 0.421986 0.428724 0.435467 0.438963 0.449693 0.452554 0.460787 0.476511 0.478418 0.485260 0.500753 0.502041 0.508363 0.514853 0.543586 0.546508 0.549228 0.569152 0.571821 0.576700 0.592538 0.595461 0.626533 0.634876 0.651236 0.653292 0.654695 0.672949 0.682527 0.698154 0.705326 0.719709 0.724564 0.727728 0.729266 0.755544 0.775807 0.777590 0.793614 0.793788 0.813733 0.828019 0.840519 0.842840 0.848189 0.853446 0.875673 0.879876 0.897517 0.921373 0.921525 0.927825 0.936483 0.950229 0.954393 0.955765 0.970592 0.976875 0.987149 1.001927 1.002890 1.008580 1.015891 1.026116 1.042713 1.059247 1.075670 1.085242 1.095124 1.118048 1.120601 1.127386 1.132199 1.144286 1.146744 1.150601 1.153968 1.165385 1.183411 1.192540 1.221648 1.228179 1.237113 1.245141 1.259005 1.261071 1.303686 1.313610 1.330489 1.339123 1.368312 1.419383 1.426417 1.459816 1.471358 1.485169 1.512312 1.801705 1.887771 5.916424 5.916564 5.926869 5.926926 5.943546 5.944453 8.695338 8.702851 22.287756 22.460320 22.464142 22.475054 22.505089 22.515489 22.571127 22.583196 22.592603 22.619709 22.622136 22.631720 22.635680 22.636885 22.662014 22.677666 22.726438 22.766166 22.773403 22.839855 31.500744 31.509053 41.571188 41.606962 217.570953 217.579379 137.017099 137.017099 29.115512 29.115955 22.047812 22.047892 15.958688 15.958687 15.954699 15.953209 15.959621 15.959628 15.956954 15.957379 15.958423 15.958422 15.953524 15.952859 15.951879 15.954221 15.954816 15.952823 15.955480 15.955805 15.956054 15.956055 21.398224 21.398220 20.480376 20.480375 20.496830 20.496828 20.497063 20.497061 2.355724 2.429423 1.896380 1.981149 1.515620 2.077800 2.086180 1.581861 1.622936 2.094233 2.298568 1.756303 1.642949 1.698424 1.593569 1.611815 1.672093 1.662632 1.652165 1.585737 1.628451 1.467525 1.491219 1.335348 1.187423 1.463496 1.404903 1.323084 1.151236 1.397170 1.483462 1.250366 1.225062 1.268804 1.191497 1.529262 1.278112 1.450653 1.464816 1.225890 1.315339 1.260116 1.357809 1.196681 1.258819 1.528251 1.467259 1.203508 1.522953 1.263713 1.352858 1.294087 1.296590 1.198717 1.618831 1.687423 1.956599 1.491281 2.129242 1.869255 1.410461 2.035231 2.266053 2.048929 2.305332 1.849206 1.958267 1.833451 1.841039 1.576307 1.506904 1.576921 2.394594 2.418010 1.540757 2.163169 1.727045 1.947843 1.381676 1.243595 1.505241 1.663175 1.528985 1.200376 1.249649 1.278436 1.259617 1.352729 1.206368 1.383214 1.384650 1.350837 1.551933 1.714962 1.194523 1.593885 1.172981 1.396465 1.527417 1.502900 1.510111 1.345197 1.412404 1.424040 1.387939 1.082358 1.340935 1.354364 1.514468 1.706706 1.434534 1.392458 1.617716 1.544454 1.484907 1.103621 1.426751 1.643450 1.242046 1.346432 1.561064 1.613362 1.579216 1.605739 1.287188 2.068981 1.691984 1.444443 1.248838 1.942444 1.641746 2.247941 1.593849 1.543782 1.641058 1.453005 2.147123 1.572671 1.899264 1.859590 1.543317 2.022967 2.068800 2.045012 2.394642 1.921333 1.793300 1.652529 1.824664 2.171446 1.852553 2.261766 2.331999 1.788231 2.252062 1.897153 2.463635 2.033676 2.061249 2.241243 2.032890 2.245517 2.271172 1.647160 1.701228 1.824244 1.970286 2.311621 2.021682 1.686544 1.985143 2.066178 2.936615 2.367856 2.279382 2.200837 2.257206 1.768698 1.949595 2.495562 3.291834 2.096458 3.081904 2.141959 2.568812 2.969375 2.320594 2.880032 2.975697 2.983489 3.224292 3.146864 2.750194 2.597515 2.291981 2.602592 2.345777 2.587300 2.724476 2.758576 2.610991 2.712593 2.707149 2.714837 2.604577 2.541888 2.972662 2.710995 2.889082 2.854767 2.927355 2.897072 2.867422 2.987512 2.997897 2.946565 2.899933 2.931299 3.232709 3.084124 2.819415 2.651030 2.851423 2.651070 2.805934 2.858107 2.720548 2.803017 2.768119 2.771286 2.822534 2.802101 2.676009 2.709090 2.834339 3.040563 2.657216 3.033690 2.790306 3.133026 2.833882 3.132475 2.737288 2.879083 2.811852 3.154576 2.901966 3.003572 3.048885 2.945531 3.415993 3.268356 3.765792 3.439800 5.368992 5.616985 16.525983 16.526031 16.521866 16.521813 16.571402 16.572712 34.768642 34.772082 57.409475 57.410701 57.410574 57.405031 57.392990 57.395072 57.402213 57.401794 57.399090 57.407139 57.411263 57.398123 57.376643 57.377954 57.400675 57.402967 57.403205 57.401069 57.387515 57.387193 80.072249 80.072111 105.841576 105.836796 561.738374 561.747627 1.947305035677D+03 PT20441.500S 2018-02-14T04:57:35.000+01:00 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 45 46 47 48 49 50 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.048648 -0.048650 -0.200780 -0.200778 -0.137246 -0.137242 0.141274 0.141257 -0.103144 -0.103123 -0.473570 -0.473595 0.340306 0.340318 -0.322305 -0.322312 -0.308371 -0.308389 -0.431740 -0.431743 -0.366382 -0.366361 -0.275914 -0.275914 -0.649484 -0.649506 0.217527 0.235696 0.217529 0.235703 0.213235 0.239365 0.213239 0.239372 0.236471 0.222620 0.236487 0.222621 0.248369 0.248367 0.282058 0.282061 0.231773 0.231773 0.222935 0.240869 0.245080 0.222936 0.240876 0.245078 0.00000 -14.02186 -9.98672 -9.98672 -9.97109 -9.97088 -9.96326 -9.96325 -9.94966 -9.94965 -9.94631 -9.94631 -9.92279 -9.92259 -9.92215 -9.92214 -9.90937 -9.90936 -9.90882 -9.90857 -9.89150 -9.89150 -9.15457 -9.15457 -6.97974 -6.97974 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0.20099 0.20468 0.20879 0.21013 0.21964 0.22378 0.23132 0.23278 0.24288 0.25225 0.26194 0.26370 0.26901 0.26913 0.27880 0.27936 0.28688 0.28855 0.30011 0.30329 0.30853 0.31330 0.31389 0.32214 0.32301 0.32585 0.33405 0.33407 0.33857 0.34193 0.35524 0.35650 0.36126 0.36465 0.36602 0.36809 0.37048 0.37528 0.37805 0.38842 0.39357 0.39914 0.40425 0.40694 0.41447 0.41605 0.42199 0.42872 0.43547 0.43896 0.44969 0.45255 0.46079 0.47651 0.47842 0.48526 0.50075 0.50204 0.50836 0.51485 0.54359 0.54651 0.54923 0.56915 0.57182 0.57670 0.59254 0.59546 0.62653 0.63488 0.65124 0.65329 0.65469 0.67295 0.68253 0.69815 0.70533 0.71971 0.72456 0.72773 0.72927 0.75554 0.77581 0.77759 0.79361 0.79379 0.81373 0.82802 0.84052 0.84284 0.84819 0.85345 0.87567 0.87988 0.89752 0.92137 0.92152 0.92782 0.93648 0.95023 0.95439 0.95576 0.97059 0.97687 0.98715 1.00193 1.00289 1.00858 1.01589 1.02612 1.04271 1.05925 1.07567 1.08524 1.09512 1.11805 1.12060 1.12739 1.13220 1.14429 1.14674 1.15060 1.15397 1.16539 1.18341 1.19254 1.22165 1.22818 1.23711 1.24514 1.25900 1.26107 1.30369 1.31361 1.33049 1.33912 1.36831 1.41938 1.42642 1.45982 1.47136 1.48517 1.51231 1.80170 1.88777 5.91642 5.91656 5.92687 5.92693 5.94355 5.94445 8.69534 8.70285 22.28776 22.46032 22.46414 22.47505 22.50509 22.51549 22.57113 22.58320 22.59260 22.61971 22.62214 22.63172 22.63568 22.63688 22.66201 22.67767 22.72644 22.76617 22.77340 22.83986 31.50074 31.50905 41.57119 41.60696 217.57095 217.57938 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 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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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 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 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 N 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 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74383 1.22404 0.97402 1.01226 1.07753 0.93518 1.78596 1.80233 1.79920 0.22932 0.22801 0.22821 0.70211 0.91077 0.87120 0.65165 0.98936 0.93125 0.74383 1.22404 0.97402 1.01226 1.07753 0.93518 1.78595 1.80234 1.79920 0.22932 0.22801 0.22821 0.70197 0.91081 0.87127 0.65148 0.98941 0.93138 1.13242 0.85921 0.94983 0.92733 1.15807 1.08473 1.15825 0.32665 0.29783 0.34888 1.13242 0.85921 0.94983 0.92733 1.15807 1.08471 1.15825 0.32666 0.29782 0.34888 1.15917 0.83118 0.81647 0.66656 0.98041 0.91774 1.18062 0.12232 0.01579 0.37045 1.15917 0.83118 0.81646 0.66656 0.98040 0.91774 1.18063 0.12229 0.01584 0.37050 1.17426 0.81384 0.74095 0.40432 0.87181 0.90746 0.83879 -0.00592 -0.04281 0.17401 1.17426 0.81384 0.74095 0.40434 0.87180 0.90746 0.83879 -0.00593 -0.04279 0.17400 1.17436 0.81375 0.76043 0.39121 0.87815 0.81897 0.85712 0.14999 0.06561 0.13992 1.17436 0.81375 0.76043 0.39123 0.87817 0.81896 0.85711 0.15006 0.06557 0.13994 1.17427 0.81414 0.72495 0.69271 0.89388 0.81283 0.94597 0.12160 0.09908 0.21959 1.17427 0.81414 0.72495 0.69270 0.89390 0.81281 0.94597 0.12161 0.09907 0.21960 1.17431 0.81375 0.74626 0.49942 0.88060 0.91507 0.81995 -0.19159 -0.07145 0.09588 1.17431 0.81375 0.74626 0.49942 0.88060 0.91507 0.81995 -0.19163 -0.07147 0.09588 1.17446 0.81408 0.75310 0.63995 0.80320 0.92872 0.83026 0.12108 0.16625 0.14204 1.17446 0.81408 0.75310 0.63995 0.80317 0.92874 0.83026 0.12104 0.16625 0.14199 1.17437 0.81418 0.73537 0.61456 0.82402 0.96262 0.83615 0.12139 0.25994 0.05013 1.17437 0.81418 0.73536 0.61457 0.82401 0.96260 0.83616 0.12140 0.25987 0.05015 1.17435 0.81399 0.74882 0.56599 0.89404 0.91649 0.81149 0.21696 0.03697 0.24271 1.17435 0.81399 0.74882 0.56599 0.89404 0.91649 0.81149 0.21697 0.03698 0.24270 1.17462 0.81394 0.73839 0.70475 0.70579 0.93965 0.85700 0.10624 0.18595 0.08546 1.17462 0.81394 0.73840 0.70473 0.70557 0.93974 0.85709 0.10614 0.18607 0.08547 1.17440 0.81411 0.75215 0.53948 0.87477 0.93629 0.79779 0.07824 0.11532 0.18700 1.17440 0.81411 0.75215 0.53948 0.87477 0.93629 0.79779 0.07826 0.11531 0.18699 1.17421 0.81434 0.72426 0.68737 0.93147 0.86476 0.92677 0.19258 0.12817 0.21024 1.17421 0.81434 0.72426 0.68738 0.93142 0.86487 0.92673 0.19251 0.12829 0.21013 0.51141 0.23959 0.51280 0.25103 0.51141 0.23958 0.51280 0.25104 0.51426 0.24096 0.51591 0.25103 0.51426 0.24097 0.51591 0.25104 0.51200 0.23688 0.51226 0.26018 0.51201 0.23688 0.51225 0.26020 0.51989 0.23570 0.51989 0.23570 0.51388 0.20735 0.51388 0.20741 0.51625 0.25516 0.51625 0.25516 0.50789 0.27113 0.50858 0.25464 0.50219 0.21829 0.50788 0.27114 0.50858 0.25464 0.50219 0.21830 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 45 46 47 48 49 50 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.096210 -0.096216 -0.243202 -0.243200 -0.060719 -0.060777 0.123290 0.123266 -0.049502 -0.049565 -0.499005 -0.499003 0.317811 0.317858 -0.373135 -0.373049 -0.392724 -0.392679 -0.421796 -0.421808 -0.311797 -0.311776 -0.269548 -0.269546 -0.654187 -0.654141 0.249000 0.236173 0.249007 0.236159 0.244780 0.233061 0.244769 0.233051 0.251114 0.227561 0.251110 0.227548 0.244413 0.244410 0.278771 0.278706 0.228594 0.228594 0.220979 0.236782 0.279518 0.220980 0.236776 0.279505 0.00000 3.62976691e-04 -1.97625147e-01 4.02129794e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 -0.5023 0.0010 0.5023 -197.1807 -158.5273 -167.8501 0.0112 23.7137 -0.0035 -22.6614 15.9921 6.6693 0.0112 23.7137 -0.0035 0.2737 0.3160 0.2519 0.0569 -7.0020 0.0999 0.0006 24.8106 0.0784 3.2579 -13188.6996 -3570.1202 -1597.0837 0.6340 967.3945 0.2682 0.0155 351.6425 0.0401 -2411.0728 -2338.2669 -920.7796 -0.0299 213.1195 0.0655 0 -1955.0543076 5.942E-9 2.829E-5 -16.8481815,11.8897346,4.958447,0.0083073,17.6305878,-0.0025752 C01 [X(C20H24Cl2N2O2)] 0.000363 -0.1976251 0.0004021 @ -0.000006821 0.000014646 -0.000015230 0.000024355 0.000009329 -0.000001444 0.000031162 0.000098811 0.000032642 -0.000031253 0.000098879 -0.000030826 -0.000030280 0.000011995 0.000006158 0.000037553 0.000013903 0.000014159 0.000033629 -0.000014979 0.000028019 -0.000035605 -0.000012096 -0.000028733 -0.000052146 -0.000092864 -0.000096475 0.000047232 -0.000089268 0.000095099 -0.000042664 0.000035295 0.000003905 0.000043076 0.000036715 -0.000008289 0.000053623 0.000005183 0.000040881 -0.000054658 0.000005938 -0.000041662 0.000013133 -0.000026771 0.000004997 -0.000017351 -0.000026572 0.000001371 0.000045181 -0.000003668 0.000020164 -0.000052904 0.000009755 -0.000008624 -0.000018488 0.000029278 -0.000011077 0.000017415 0.000028353 0.000011749 0.000010709 -0.000031686 0.000014592 -0.000022886 -0.000040879 -0.000027362 -0.000027387 -0.000017584 -0.000021058 0.000027039 -0.000017423 0.000021236 -0.000011310 0.000057683 -0.000012449 0.000013617 0.000071947 0.000009463 -0.000000678 -0.000013547 0.000002261 -0.000000013 -0.000011378 -0.000002183 0.000001515 -0.000017760 -0.000002403 0.000000196 -0.000013073 0.000001642 0.000002971 -0.000007583 -0.000010200 -0.000004933 -0.000000463 -0.000002874 -0.000000991 -0.000009111 0.000006069 0.000005964 -0.000004281 0.000004923 -0.000018127 0.000011289 -0.000004874 -0.000016516 -0.000014594 0.000022038 0.000008857 0.000001604 0.000007446 0.000020343 -0.000014778 -0.000017637 0.000001687 -0.000002508 0.000001151 -0.000001287 -0.000002399 -0.000001910 0.000008245 -0.000001953 0.000009528 -0.000010324 -0.000006518 -0.000011857 0.000005459 0.000007062 0.000007118 -0.000005453 0.000006944 -0.000007479 0.000014921 -0.000009097 -0.000011582 -0.000005804 -0.000014478 0.000012952 -0.000000156 -0.000009498 -0.000007397 -0.000005731 -0.000015986 0.000010332 0.000004053 -0.000015507 -0.000009582 0.000001832 0.000003693 0.000003310 371.1321999999997 AuxInfo=1/0/N:25,26,23,24,19,20,17,18,11,12,15,16,21,22,13,14,7,8,9,10,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ClClOONNC3C3C3C3CCC3C3CCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s5s7;s6s8;s7;s8s13;s3s5;s4s6;s5;s6;s13;s14;s1s17;s2s18;s19;s20s23;s21;s22;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000254602 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 371.1321999999997 0 1 AuxInfo=1/0/N:25,26,23,24,19,20,17,18,11,12,15,16,21,22,13,14,7,8,9,10,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ClClOONNC3C3C3C3CCC3C3CCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s5s7;s6s8;s7;s8s13;s3s5;s4s6;s5;s6;s13;s14;s1s17;s2s18;s19;s20s23;s21;s22;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23187.inp" -scrdir="/scratch/" chk=000254602-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 000254602 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000266 0.000075 0.054173 0.016872 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.057479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2686.6294164137 324 744 324 104 104 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 50 50 50 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 0 0 0 0 0 0 371.1321999999997 AuxInfo=1/0/N:25,26,23,24,19,20,17,18,11,12,15,16,21,22,13,14,7,8,9,10,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ClClOONNC3C3C3C3CCC3C3CCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s5s7;s6s8;s7;s8s13;s3s5;s4s6;s5;s6;s13;s14;s1s17;s2s18;s19;s20s23;s21;s22;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.269931 0.000000 5.438217 7.146527 0.000000 7.145285 5.439030 2.637740 0.000000 4.158320 9.097839 2.471037 4.949193 0.000000 9.096429 4.158591 4.949208 2.471051 7.035217 0.000000 5.431709 7.379529 2.478993 3.707263 2.501191 5.146844 0.000000 7.378148 5.432693 3.707271 2.478997 5.146834 2.501206 2.885131 0.000000 5.671651 6.658435 1.402397 2.404598 2.805059 4.241510 1.403739 2.478657 0.000000 6.657151 5.672728 2.404603 1.402402 4.241493 2.805079 2.478647 1.403740 1.447021 0.000000 4.759628 8.642170 2.960090 4.940682 1.482269 6.628357 1.530866 4.415603 2.541666 3.880377 0.000000 8.640687 4.760220 4.940688 2.960087 6.628351 1.482270 4.415611 1.530874 3.880388 2.541669 5.946098 0.000000 6.282412 7.212970 3.773088 4.248718 3.842552 4.992739 1.442332 2.502080 2.456181 2.851034 2.584723 3.910926 0.000000 7.211659 6.283532 4.248722 3.773092 4.992728 3.842567 2.502080 1.442334 2.851044 2.456179 3.910912 2.584742 1.448837 0.000000 5.109606 8.175551 1.533131 4.152141 1.422190 6.390046 2.783335 4.890384 2.428892 3.747198 2.418384 6.253459 4.213617 5.086483 0.000000 8.174194 5.109933 4.152145 1.533127 6.390049 1.422197 4.890399 2.783362 3.747208 2.428909 6.253470 2.418390 5.086510 4.213653 5.673952 0.000000 2.787036 10.338302 3.369616 5.719275 1.475573 7.876344 3.546755 6.040074 3.803207 5.130415 2.543173 7.480190 4.766562 5.893236 2.528650 7.072863 0.000000 10.337105 2.787112 5.719488 3.369797 7.876530 1.475574 6.040242 3.546864 5.130613 3.803388 7.480372 2.543190 5.893360 4.766652 7.073062 2.528702 8.865939 0.000000 6.597578 8.242375 4.985386 5.682552 4.430703 6.279676 2.509427 3.800579 3.777849 4.284480 2.975426 5.063875 1.433965 2.479424 5.109803 6.475936 5.238539 7.129712 0.000000 8.241027 6.598546 5.682554 4.985395 6.279661 4.430725 3.800576 2.509432 4.284488 3.777849 5.063853 2.975456 2.479420 1.433964 6.475902 5.109851 7.129602 5.238575 2.823842 0.000000 1.929340 10.378655 3.519188 5.325104 2.566567 7.378022 3.717332 5.676146 3.782615 4.827764 3.245944 6.989789 4.760491 5.649258 3.342225 6.475846 1.554213 8.541798 5.364389 6.839199 0.000000 10.378243 1.929415 5.326044 3.520094 7.378769 2.566728 5.676636 3.717536 4.828484 3.783268 6.990351 3.245856 5.649443 4.760500 6.476711 3.342832 8.542442 1.554261 6.839244 5.364080 8.494618 0.000000 7.699148 8.461436 6.225317 6.519981 5.826903 6.629563 3.791691 4.300075 4.926127 5.131199 4.373721 5.254237 2.470019 2.857758 6.471191 7.061871 6.584231 7.426798 1.398765 2.445988 6.589932 7.245849 0.000000 8.460208 7.700187 6.519978 6.225323 6.629543 5.826924 4.300070 3.791695 5.131203 4.926124 5.254208 4.373752 2.857755 2.470018 7.061826 6.471240 7.426726 6.584265 2.445986 1.398765 7.246039 6.589571 1.425828 0.000000 2.804433 10.040411 3.272644 4.723672 3.339952 6.907087 4.316966 5.683974 3.857426 4.636132 4.217676 6.811056 5.430751 6.030839 3.504908 5.792014 2.612502 8.057499 6.320197 7.301636 1.526507 8.126914 7.519330 7.954892 0.000000 10.039262 2.804413 4.723472 3.272856 6.906486 3.339840 5.682987 4.316067 4.635513 3.856915 6.810122 4.216978 6.029582 5.429518 5.791594 3.505323 8.056979 2.612591 7.300212 6.318823 8.125832 1.526468 7.953345 7.517807 7.620769 0.000000 5.672109 8.648429 3.623050 5.588500 2.131891 7.143060 2.181099 4.929141 3.224534 4.501913 1.111602 6.432024 2.947220 4.300505 2.865632 6.912923 3.315539 7.831333 3.045660 5.329528 4.266899 7.151281 4.376867 5.368260 5.244121 6.975443 0.000000 4.228960 9.503385 3.823987 5.654747 2.106160 7.227745 2.172529 4.899076 3.315624 4.537865 1.105278 6.409107 2.816092 4.197184 3.330955 6.859753 2.554479 8.197834 2.816851 5.177137 3.059578 7.837471 4.138149 5.162200 4.314675 7.765840 1.775546 0.000000 8.646800 5.672522 5.588465 3.622992 7.143031 2.131867 4.929141 2.181103 4.501892 3.224496 6.432010 1.111600 4.300541 2.947275 6.912886 2.865594 7.831110 3.315485 5.329592 3.045773 7.150753 4.266762 5.368357 4.376984 6.976540 5.243575 7.015180 6.733079 0.000000 9.501952 4.229603 5.654791 3.824014 7.227768 2.106158 4.899110 2.172546 4.537912 3.315659 6.409137 1.105276 4.197207 2.816104 6.859773 3.330964 8.197695 2.554488 5.177160 2.816846 7.836988 3.059145 5.162213 4.138147 7.766786 4.313676 6.733124 6.891382 1.775552 0.000000 6.110743 7.696618 2.103892 4.433081 2.089629 6.481973 2.981712 5.007846 2.745088 3.971689 2.659013 6.341229 4.284145 5.145544 1.106864 5.948086 3.417748 6.965818 5.113292 6.480427 4.374758 6.147056 6.432864 7.027813 4.605265 5.435818 2.681733 3.710780 7.126126 6.791623 0.000000 5.096226 8.767121 2.087833 4.603252 2.103271 6.985232 3.824954 5.743865 3.301879 4.486331 3.392097 7.022247 5.264107 6.077056 1.098958 6.106973 2.682102 7.643712 6.171507 7.487332 3.482550 7.075899 7.538792 8.118437 3.348723 6.207900 3.841662 4.180582 7.663368 7.694892 1.822885 0.000000 7.695173 6.111015 4.433091 2.103870 6.482001 2.089624 5.007889 2.981759 3.971710 2.745105 6.341264 2.659021 5.145611 4.284219 5.948108 1.106860 6.965629 3.417741 6.480509 5.113385 6.146264 4.375262 7.027913 6.432967 5.436492 4.605648 7.126180 6.791624 2.681686 3.710780 6.389213 6.362537 0.000000 8.765850 5.096321 4.603255 2.087844 6.985233 2.103289 5.743878 3.824984 4.486341 3.301902 7.022257 3.392113 6.077079 5.264141 6.106971 1.098964 7.643512 2.682153 7.487361 6.171554 7.074936 3.483288 8.118477 7.538839 6.208016 3.349720 7.663409 7.694873 3.841637 4.180600 6.362514 6.381907 1.822878 0.000000 2.731247 11.091838 4.331568 6.643249 2.097702 8.676878 3.994481 6.656887 4.562348 5.906866 2.739466 8.136164 5.027790 6.287037 3.392190 7.967180 1.104982 9.682254 5.196327 7.399366 2.172055 9.334111 6.490391 7.492004 3.506169 8.934572 3.333547 2.384769 8.441045 8.791136 4.103227 3.633485 7.826190 8.607572 0.000000 3.085255 10.792001 3.707530 6.154315 2.108750 8.459466 4.434234 6.825113 4.466847 5.772996 3.451036 8.222047 5.743409 6.819933 2.711153 7.547434 1.106186 9.383824 6.279898 8.110423 2.178776 9.011197 7.644217 8.469324 2.749162 8.353547 4.080670 3.602663 8.620838 8.967257 3.593434 2.411665 7.485986 7.985336 1.777516 0.000000 11.090692 2.731548 6.643692 4.331806 8.677387 2.097686 6.657440 3.994906 5.907359 4.562761 8.136741 2.739707 6.287598 5.028295 7.967680 3.392107 9.682504 1.104970 7.399958 5.196797 9.333689 2.172047 7.492570 6.490893 8.935296 3.506272 8.441737 8.791648 3.333550 2.385215 7.826760 8.608014 4.103014 3.633287 10.438542 10.270459 0.000000 10.790499 3.084854 6.154079 3.707325 8.459236 2.108728 6.824961 4.434178 5.772819 4.466708 8.221873 3.451072 6.819842 5.743373 7.547171 2.710974 9.383414 1.106190 8.110355 6.279937 9.010107 2.178814 8.469310 7.644253 8.353516 2.749551 8.620703 8.967077 4.080731 3.602772 7.485706 7.985050 3.593290 2.411421 10.269842 9.806309 1.777472 0.000000 6.212732 9.042979 5.144004 6.298245 4.050350 7.180230 2.744153 4.689920 4.138670 4.937751 2.595569 6.045249 2.193555 3.474991 4.945108 7.250516 4.781158 8.020900 1.095113 3.918798 5.128922 7.626843 2.153539 3.433122 6.270819 7.933297 2.494222 2.235929 6.341384 6.202511 4.945082 5.970240 7.255859 8.219600 4.549784 5.809246 8.361755 8.970175 0.000000 9.041554 6.213459 6.298253 5.144020 7.180219 4.050375 4.689919 2.744160 4.937763 4.138676 6.045231 2.595602 3.474989 2.193554 7.250489 4.945164 8.020777 4.781146 3.918799 1.095114 7.626713 5.128443 3.433123 2.153539 7.934704 6.269532 6.341331 6.202486 2.494368 2.235896 7.255782 8.219579 4.945182 5.970297 8.361145 8.970275 4.550154 5.809341 5.013662 0.000000 2.426619 9.982005 3.584659 5.050285 2.793230 6.847248 3.154642 4.972921 3.424018 4.347915 2.937806 6.284325 3.953119 4.802115 3.656312 6.085845 2.204554 8.076273 4.508250 5.897218 1.102814 8.109115 5.648165 6.260153 2.194615 7.936045 4.019825 2.581392 6.360535 7.102733 4.584449 4.076749 5.691950 6.820844 2.592995 3.100779 8.776638 8.634122 4.380886 6.690119 0.000000 9.982708 2.426678 5.052560 3.586655 6.849231 2.793724 4.974488 3.155574 4.349886 3.425814 6.285991 2.937948 4.803058 3.953648 6.088031 3.657590 8.078147 2.204610 5.897832 4.508001 8.110385 1.102812 6.260224 5.647818 7.938466 2.194544 6.362103 7.104230 4.019803 2.580707 5.694049 6.823136 4.585586 4.078078 8.778218 8.636440 2.592740 3.100853 6.690922 4.380198 7.650072 0.000000 8.154186 9.390747 7.145897 7.595692 6.465663 7.710580 4.674242 5.395448 5.900230 6.201128 4.997616 6.319960 3.461254 3.953124 7.238596 8.155544 7.146056 8.478915 2.166813 3.435563 7.228231 8.261008 1.095381 2.188352 8.287258 8.973383 4.876874 4.617110 6.391346 6.174457 7.174490 8.298206 8.101031 9.213313 6.894559 8.211226 8.500184 9.533207 2.478532 4.331660 6.299678 7.247463 0.000000 9.389510 8.155095 7.595691 7.145907 7.710561 6.465685 5.395443 4.674248 6.201135 5.900230 6.319931 4.997649 3.953121 3.461254 8.155499 7.238652 8.478851 7.146058 3.435562 2.166814 8.261246 7.227718 2.188351 1.095382 8.974999 8.285694 6.391243 6.174448 4.877009 4.617097 8.100926 9.213273 7.174602 8.298260 8.499612 9.533219 6.895015 8.211300 4.331659 2.478532 7.247497 6.298969 2.517153 0.000000 2.982960 10.704122 3.829381 5.452911 3.751874 7.746085 5.174303 6.653330 4.674299 5.511198 4.883841 7.767919 6.386357 7.041531 3.805044 6.560072 2.864354 8.817265 7.248749 8.345891 2.176873 8.816714 8.497104 8.990505 1.104725 8.152134 5.819263 5.023720 7.983516 8.720420 4.893516 3.330730 6.266987 6.839597 3.739028 2.557614 9.750199 9.031606 7.106968 8.987998 3.106099 8.687907 9.235277 10.024743 0.000000 2.968688 10.350331 4.023527 4.929339 4.308333 6.895491 4.887448 5.833223 4.405361 4.916980 4.984955 6.804708 5.808451 6.232675 4.500042 5.747005 3.557715 8.148289 6.701476 7.403926 2.179542 8.422363 7.780056 8.094363 1.102789 8.026601 6.063767 4.958591 6.804267 7.822670 5.580643 4.400947 5.198361 6.167128 4.320519 3.775382 8.978541 8.401430 6.755974 7.943843 2.512708 8.285540 8.558438 9.056502 1.788906 0.000000 3.806981 8.982184 2.314236 3.694462 3.108503 5.980262 3.773530 4.899693 3.025425 3.725528 3.939347 5.995915 4.945744 5.419804 2.884935 4.851459 2.892172 7.056417 6.014554 6.762127 2.166394 7.076412 7.221305 7.547362 1.106099 6.524190 4.924702 4.291169 6.278913 6.940360 3.928624 2.802407 4.634128 5.233366 3.923220 3.070159 7.972552 7.335099 6.084751 7.342456 2.575331 6.933764 8.079093 8.588007 1.797931 1.791353 0.000000 10.702124 2.982894 5.451663 3.828682 7.744616 3.751674 6.651867 5.173290 5.509889 4.673244 7.766377 4.883254 7.040100 6.385136 6.558619 3.804894 8.815816 2.864533 8.344382 7.247622 8.814681 2.176876 8.989069 8.495846 8.150989 1.104737 7.981884 8.718922 5.818852 5.023090 6.265343 6.838283 4.893429 3.331020 9.748639 9.030611 3.739406 2.558073 8.986395 7.106055 8.684645 3.106070 10.023255 9.234091 8.611215 8.497167 7.047694 0.000000 10.349771 2.968693 4.929760 4.024184 6.895363 4.308292 5.832506 4.886697 4.916792 4.405219 6.804083 4.984284 6.231499 5.807235 5.747182 4.500656 8.148298 3.557785 7.402475 6.699951 8.421806 2.179506 8.092658 7.778315 8.027049 1.102784 6.803408 7.821997 6.063198 4.957493 5.198244 6.167709 5.581217 4.402102 8.978358 8.402021 4.320575 3.775688 7.942449 6.754481 8.283639 2.512569 9.054685 8.556573 8.498748 8.556045 6.941106 1.788904 0.000000 8.980703 3.806960 3.693693 2.314284 5.978953 3.108242 4.897761 3.771848 3.724059 3.024147 5.994089 3.938159 5.417581 4.943627 4.850398 2.885514 7.055349 2.892193 6.759736 6.012379 7.074896 2.166322 7.544891 7.218936 6.524005 1.106093 6.276838 6.938569 4.923786 4.289629 4.632657 5.232841 3.929161 2.804009 7.971197 7.334716 3.923159 3.070698 7.340077 6.082788 6.930790 2.575271 8.585465 8.076732 7.048793 6.940543 5.424722 1.797944 1.791349 0.000000 C20H24Cl2N2O2 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 0 0 0 0 0 0 371.1321999999997 AuxInfo=1/0/N:25,26,23,24,19,20,17,18,11,12,15,16,21,22,13,14,7,8,9,10,1,2,5,6,3,4/E:(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)/CRV:3.3,4.3,5.3,6.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:50ClClOONNC3C3C3C3CCC3C3CCCCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s3s7;s4s8s9;s5s7;s6s8;s7;s8s13;s3s5;s4s6;s5;s6;s13;s14;s1s17;s2s18;s19;s20s23;s21;s22;s11;s11;s12;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2637775 0.0980255 0.0840509 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= 22578 NPrTT= 112244 LenC2= 19038 LenP2D= 57946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.21D-05 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 299 299 299 299 299 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1954.72188191036 -1954.81265414677 -0.090772236404 -1955.00157684024 -0.188922693477 -1954.98753269375 0.014044146490 -1955.04029061824 -0.052757924490 -1955.05367511904 -0.013384500800 -1955.05399300253 -0.000317883489 -1955.05412063144 -0.000127628904 -1955.05412497588 -0.000004344442 -1955.05429102642 -0.000166050540 -1955.05430140003 -0.000010373615 -1955.05429958715 0.000001812878 -1955.05430192914 -0.000002341984 -1955.05430194817 -0.000000019035 -1955.05430195057 -0.000000002399 -1955.05430195080 -0.000000000229 -1955.05430195083 -0.000000000024 -1955.05430195082 0.000000000004 -1955.05430195 18 1.947305212728e+03 -9.969118361362e+03 3.380129430269e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 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= 740000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 7.99D+02 1.95D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 3.86D+02 3.08D+00. 150 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 1.59D+00 1.10D-01. 150 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 5.83D-04 1.60D-03. 94 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 7.34D-08 1.52D-05. 8 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 6.94D-12 3.56D-07. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 6.67D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 705 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.985 -0.008 297.385 -20.926 -0.003 190.798 489.868 -0.020 634.775 -62.436 -0.014 335.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12438.100S 2018-02-14T05:49:39.000+01:00 -100.67580 -100.67580 -18.79029 -18.79029 -14.02187 -14.02186 -9.98672 -9.98672 -9.97108 -9.97087 -9.96325 -9.96324 -9.94966 -9.94965 -9.94631 -9.94630 -9.92278 -9.92257 -9.92214 -9.92213 -9.90936 -9.90936 -9.90882 -9.90856 -9.89150 -9.89150 -9.15457 -9.15457 -6.97974 -6.97974 -6.96706 -6.96706 -6.96689 -6.96689 -0.97918 -0.96225 -0.86920 -0.86518 -0.80260 -0.76834 -0.76818 -0.75198 -0.73411 -0.69158 -0.68411 -0.68040 -0.67487 -0.66049 -0.65183 -0.64887 -0.62054 -0.59834 -0.58155 -0.55192 -0.55180 -0.53630 -0.52586 -0.51482 -0.48852 -0.48630 -0.48253 -0.46042 -0.45712 -0.44770 -0.43324 -0.43312 -0.41144 -0.40666 -0.40353 -0.40099 -0.39714 -0.39621 -0.39409 -0.39216 -0.39210 -0.38347 -0.37673 -0.37221 -0.36547 -0.36436 -0.35392 -0.34173 -0.33167 -0.32964 -0.32929 -0.32653 -0.32460 -0.32342 -0.31528 -0.31265 -0.30842 -0.30197 -0.28932 -0.28456 -0.25912 -0.25030 -0.24872 -0.24587 -0.24556 -0.24467 -0.19600 -0.19571 -0.19173 -0.18665 -0.07163 -0.04065 -0.03151 -0.03103 -0.00928 0.02189 0.04742 0.05570 0.06262 0.06716 0.07991 0.08273 0.08682 0.09263 0.09300 0.09905 0.10152 0.10892 0.11183 0.11454 0.11722 0.11914 0.12691 0.12803 0.12878 0.13331 0.13876 0.14085 0.15454 0.15585 0.16091 0.16538 0.16567 0.16816 0.17554 0.17796 0.18003 0.18821 0.19179 0.19451 0.19846 0.20099 0.20469 0.20880 0.21014 0.21967 0.22378 0.23130 0.23280 0.24293 0.25228 0.26201 0.26371 0.26903 0.26917 0.27883 0.27934 0.28688 0.28860 0.30012 0.30330 0.30852 0.31330 0.31395 0.32217 0.32302 0.32585 0.33402 0.33409 0.33858 0.34194 0.35526 0.35648 0.36125 0.36466 0.36602 0.36811 0.37051 0.37536 0.37808 0.38844 0.39361 0.39916 0.40426 0.40696 0.41454 0.41607 0.42199 0.42871 0.43548 0.43898 0.44973 0.45257 0.46079 0.47653 0.47848 0.48526 0.50077 0.50210 0.50840 0.51484 0.54362 0.54650 0.54920 0.56918 0.57177 0.57674 0.59255 0.59545 0.62654 0.63487 0.65124 0.65328 0.65474 0.67296 0.68252 0.69816 0.70529 0.71971 0.72452 0.72775 0.72926 0.75549 0.77577 0.77758 0.79358 0.79377 0.81374 0.82802 0.84052 0.84285 0.84818 0.85341 0.87568 0.87990 0.89756 0.92140 0.92150 0.92781 0.93650 0.95022 0.95438 0.95577 0.97058 0.97688 0.98718 1.00195 1.00288 1.00858 1.01592 1.02617 1.04271 1.05925 1.07565 1.08525 1.09513 1.11805 1.12062 1.12739 1.13219 1.14428 1.14675 1.15061 1.15397 1.16539 1.18342 1.19255 1.22168 1.22817 1.23711 1.24515 1.25900 1.26107 1.30371 1.31359 1.33051 1.33916 1.36832 1.41939 1.42640 1.45983 1.47136 1.48521 1.51234 1.80169 1.88780 5.91644 5.91658 5.92688 5.92694 5.94353 5.94444 8.69534 8.70285 22.28777 22.46033 22.46415 22.47506 22.50509 22.51549 22.57113 22.58320 22.59261 22.61972 22.62214 22.63172 22.63569 22.63689 22.66202 22.67767 22.72645 22.76618 22.77341 22.83987 31.50074 31.50905 41.57117 41.60694 217.57096 217.57938 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 45 46 47 48 49 50 Cl Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.096254 -0.096260 -0.243158 -0.243156 -0.060728 -0.060786 0.123738 0.123714 -0.049984 -0.050043 -0.499113 -0.499111 0.317779 0.317825 -0.373063 -0.372977 -0.392552 -0.392505 -0.421926 -0.421937 -0.311744 -0.311722 -0.269507 -0.269504 -0.654206 -0.654160 0.249004 0.236176 0.249011 0.236161 0.244780 0.233043 0.244768 0.233033 0.251077 0.227520 0.251072 0.227507 0.244479 0.244475 0.278765 0.278700 0.228591 0.228591 0.220971 0.236778 0.279554 0.220973 0.236771 0.279540 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.096254 -0.096260 -0.243158 -0.243156 -0.060728 -0.060786 0.123738 0.123714 -0.049984 -0.050043 -0.013933 -0.013938 0.317779 0.317825 0.104759 0.104824 0.086046 0.086074 -0.177447 -0.177462 -0.032979 -0.033021 -0.040916 -0.040914 0.083097 0.083125 0.00000 -3.48114529e-04 1.97759563e-01 4.12413325e-04 3.01984603e+02 -8.17196882e-03 2.97384586e+02 -2.09264034e+01 -3.47917511e-03 1.90797641e+02 -8.3609 -0.0020 -0.0018 -0.0015 3.6393 5.4737 19.5322 20.7075 29.7071 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5154 20.5248 29.6602 34.2964 49.6636 50.2301 90.0035 104.6489 126.2237 138.0928 166.1708 175.5618 176.6265 189.2061 204.9169 213.6818 256.6967 257.7525 267.9943 269.3490 312.1681 322.3260 332.6468 337.7466 348.8943 366.0757 395.3876 399.2185 401.9480 412.5237 417.5518 433.6313 445.5162 458.9971 483.0299 531.4902 546.4996 561.1595 562.0292 582.3674 616.4845 623.8154 629.6582 650.2342 672.7531 726.1165 759.0064 760.7823 768.7847 804.4544 843.6774 850.3521 857.1581 860.2270 875.6263 903.5183 908.5455 923.4494 935.2610 947.2043 970.8598 978.0847 979.8358 984.8482 1012.2227 1012.4229 1027.5704 1031.0048 1040.6926 1044.1905 1068.1551 1100.6549 1103.3032 1125.9508 1126.2406 1154.3294 1155.4447 1177.1554 1182.7589 1190.6539 1196.5225 1210.2648 1212.9029 1223.0888 1225.0667 1268.1051 1271.3328 1285.1225 1306.2630 1322.1615 1324.7154 1339.7382 1340.0692 1351.2067 1352.2368 1356.5297 1358.1255 1368.9214 1385.4641 1387.2734 1391.5490 1398.7102 1399.7411 1427.7820 1439.1788 1443.2273 1445.3299 1448.9568 1457.9904 1459.2172 1466.4189 1471.1543 1474.1145 1474.2292 1477.2426 1477.6909 1520.6261 1583.7578 1590.0589 1619.3420 2934.0747 2934.2293 2980.9583 2981.0749 2996.6032 2996.6394 3002.6675 3002.8163 3032.3665 3032.5049 3055.9565 3056.0008 3071.4088 3071.4585 3080.2040 3080.2841 3101.6565 3101.6989 3126.3406 3126.6664 3126.8186 3136.2006 3149.4227 3164.8474 7.9865 10.0745 7.2053 4.9157 4.8135 3.9264 3.3747 3.6751 4.6972 3.2765 3.5617 8.6229 5.0041 3.5240 4.1176 4.5028 2.6832 2.2287 1.1844 1.3355 4.3057 3.1281 2.8741 4.7274 4.7596 3.1959 2.8679 4.9804 5.0500 2.1584 3.1783 2.7804 1.9685 3.8142 4.9178 5.2962 5.1723 4.4149 5.8137 4.5798 5.2141 4.0447 3.9119 6.5116 6.7495 6.1417 9.5795 1.3123 7.3919 2.8348 4.6313 4.1108 2.7835 3.0505 1.7939 1.8121 1.5074 2.4901 3.5526 1.4232 3.4570 1.8078 2.4888 1.4366 1.5063 1.5034 2.8010 2.6089 3.0415 2.1376 2.4690 2.2374 2.3340 2.2058 2.1903 1.6090 1.6754 1.8503 1.1008 1.5391 1.3304 1.1952 1.2293 1.3419 1.3847 2.3210 1.4069 1.8638 1.7230 1.5950 1.4733 1.4324 1.4226 1.3020 1.2971 1.2699 1.3097 3.1606 1.9274 1.7461 3.1075 1.2245 1.3298 3.4836 2.1805 1.7582 1.1407 1.6398 1.1155 1.2180 1.1527 1.1555 1.0646 1.0805 1.0464 1.0526 3.3247 7.6271 8.4225 6.1020 1.0691 1.0691 1.0367 1.0368 1.0648 1.0647 1.0617 1.0618 1.0918 1.0918 1.0922 1.0922 1.1017 1.1017 1.0971 1.0971 1.0996 1.0996 1.0843 1.1023 1.1023 1.0877 1.0946 1.1006 0.0018 0.0025 0.0037 0.0034 0.0070 0.0058 0.0161 0.0237 0.0441 0.0368 0.0579 0.1566 0.0920 0.0743 0.1019 0.1211 0.1042 0.0872 0.0501 0.0571 0.2472 0.1915 0.1874 0.3177 0.3414 0.2523 0.2642 0.4677 0.4807 0.2164 0.3265 0.3080 0.2302 0.4734 0.6760 0.8815 0.9101 0.8191 1.0820 0.9151 1.1676 0.9274 0.9138 1.6221 1.7998 1.9079 3.2515 0.4475 2.5740 1.0809 1.9423 1.7514 1.2049 1.3300 0.8104 0.8716 0.7331 1.2511 1.8309 0.7523 1.9199 1.0189 1.4078 0.8210 0.9093 0.9079 1.7426 1.6339 1.9408 1.3732 1.6597 1.5970 1.6740 1.6476 1.6369 1.2632 1.3179 1.5107 0.9073 1.2856 1.1222 1.0315 1.0655 1.1827 1.2244 2.1990 1.3398 1.8136 1.7322 1.6428 1.5233 1.5148 1.5052 1.4005 1.3974 1.3768 1.4233 3.4896 2.1797 1.9799 3.5454 1.4115 1.5351 4.1841 2.6610 2.1577 1.4039 2.0284 1.3971 1.5281 1.4605 1.4735 1.3630 1.3836 1.3455 1.3542 4.5295 11.2717 12.5463 9.4275 5.4228 5.4232 5.4279 5.4285 5.6333 5.6331 5.6397 5.6408 5.9148 5.9154 6.0095 6.0097 6.1233 6.1234 6.1327 6.1329 6.2328 6.2329 6.2439 6.3489 6.3500 6.3035 6.3970 6.4948 0.5982 0.3071 0.0005 0.1609 0.1962 1.3866 0.2433 2.4241 6.3715 0.5497 1.3926 1.7812 6.2800 0.8140 4.8387 1.6745 6.0336 1.0123 2.6513 0.7611 3.3437 12.6313 0.6202 0.0007 28.7745 1.6824 0.3640 9.1305 1.0954 7.8474 2.2474 33.1348 0.8760 2.2949 29.4580 11.8314 8.7233 1.9367 1.0409 5.5213 0.4732 82.3254 0.3759 11.1352 2.2083 1.7791 30.2161 88.5416 373.5985 0.1243 6.1952 30.0267 8.4539 12.0560 0.1166 6.8208 4.7163 10.2466 52.5508 6.2149 92.7917 4.9238 19.7472 1.2806 68.6510 0.7570 9.3062 40.9966 11.5503 2.0898 118.9052 33.6668 15.3942 3.7452 14.3747 111.1042 65.1471 79.3414 0.1918 2.9734 60.3270 12.4870 10.7602 0.1245 5.2613 91.2860 0.6879 17.2084 8.8252 14.9293 0.2611 14.9215 6.9382 16.0037 0.4322 5.5684 6.5846 2.1966 20.1064 58.6162 36.5917 7.8569 46.7225 2.7967 0.2315 21.9082 11.2879 71.9283 29.5592 85.6354 12.6262 10.7567 4.2181 34.6646 3.9238 5.4814 19.3559 36.2464 0.3833 5.6741 46.5965 34.0555 15.5281 25.9208 70.4367 31.3135 73.0806 15.0056 27.0491 1.0226 8.7960 1.9121 0.4453 16.8586 3.3685 24.6236 14.5246 31.1547 1.5072 14.6736 26.7576 4.6649 38.3102 30.0709 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.11 0.21 -0.03 -0.10 0.21 0.02 0.02 -0.08 0.03 -0.02 -0.08 -0.02 0.04 -0.08 0.06 -0.04 -0.08 -0.05 0.03 -0.08 0.05 -0.04 -0.08 -0.05 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