Gaussian 09 GINC-KIMIK2076 CBGUSER 000189726 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 292.2008999999998 0 1 AuxInfo=1/0/N:22,14,15,13,11,8,18,19,9,20,21,16,10,17,6,12,23,7,5,2,1,3,4/E:(2,3)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,23.1/rA:45O1O1OO1CCCCCC3CC3CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s1s7s11;s5;s7;s7;s10;s2s9s16;s10;s16;s18;s19s20;s20;s3s4s21;s6;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22086.inp" -scrdir="/scratch/" chk=000189726.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 000189726 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 20 21 22 22 22 12 17 23 45 23 6 8 10 13 7 9 24 12 14 15 11 25 26 17 27 28 16 18 12 29 30 31 32 33 34 35 36 37 38 39 17 19 20 40 21 41 21 22 23 42 43 44 1.2096 1.2138 1.3811 0.9954 1.2129 1.5606 1.5484 1.535 1.5361 1.5562 1.5322 1.1262 1.5476 1.5348 1.5387 1.5243 1.1096 1.1093 1.5109 1.1123 1.1107 1.4117 1.3979 1.5128 1.1116 1.1097 1.0968 1.0961 1.1011 1.0963 1.1002 1.0981 1.0943 1.1006 1.0959 1.4878 1.3995 1.4043 1.0911 1.4033 1.1023 1.416 1.4854 1.47 1.106 1.0957 1.1061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 6 6 6 8 8 10 5 5 5 7 7 9 6 6 6 12 12 14 5 5 5 11 11 25 6 6 6 17 17 27 5 5 16 8 8 8 12 12 29 1 1 7 5 5 5 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 10 10 17 2 2 9 10 10 20 16 16 21 18 18 21 19 19 20 20 20 20 42 42 43 3 3 4 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 45 8 10 13 10 13 13 7 9 24 9 24 24 12 14 15 14 15 15 11 25 26 25 26 26 17 27 28 27 28 28 16 18 18 12 29 30 29 30 30 7 11 11 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 19 19 9 16 16 20 40 40 21 41 41 21 22 22 20 23 23 42 43 44 43 44 44 4 21 21 112.0784 107.9037 108.1829 114.1664 110.2462 110.6456 105.6456 115.9447 110.2597 105.6262 111.5006 105.6081 107.2658 110.6663 114.2839 108.7762 105.9778 107.6504 109.2709 112.5021 109.6234 110.1554 109.6882 109.1029 105.5311 112.4485 110.618 111.2446 109.0637 108.5873 104.5516 120.299 120.7263 118.9326 112.1715 110.1532 111.0062 109.3338 108.8721 105.0459 121.8446 120.6643 117.4339 111.8773 111.4785 111.3992 107.1046 107.158 107.5699 111.397 112.0555 111.2692 107.4114 106.5347 107.9096 112.0198 110.7595 112.0833 107.6152 107.9166 106.1618 122.2577 119.9621 117.7759 120.8722 121.8824 117.2387 121.7136 119.8041 118.4814 120.913 119.2509 119.8359 118.9744 120.0197 121.0059 119.4894 119.9538 120.5562 111.4033 113.9885 111.4469 107.6515 104.1043 107.6795 118.3923 111.419 130.1887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 8 8 8 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 8 8 13 13 6 6 6 8 8 8 10 10 10 5 5 5 9 9 9 24 24 24 5 5 5 7 7 7 24 24 24 6 6 14 14 15 15 6 6 6 12 12 12 15 15 15 6 6 6 12 12 12 14 14 14 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 5 5 18 18 5 5 16 16 8 8 29 29 30 30 10 10 19 19 10 10 17 17 10 10 40 40 16 16 41 41 18 18 22 22 18 18 18 21 21 21 19 19 20 20 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 12 12 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 4 21 7 9 24 7 9 24 7 9 24 11 25 26 11 25 26 11 25 26 16 18 16 18 16 18 31 32 33 31 32 33 31 32 33 12 14 15 12 14 15 12 14 15 17 27 28 17 27 28 17 27 28 1 11 1 11 1 11 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 12 29 30 12 29 30 12 29 30 2 16 2 16 2 16 17 19 17 19 20 40 20 40 1 7 1 7 1 7 2 9 2 9 21 41 21 41 21 22 21 22 20 23 20 23 19 23 19 23 42 43 44 42 43 44 3 4 3 4 0.064 -179.9564 -53.99 178.1266 62.5472 -173.2576 58.859 -56.7204 69.4514 -58.432 -174.0113 57.9356 -64.3983 179.9001 175.8847 53.5508 -62.1508 -67.6185 170.0475 54.346 -31.2876 151.0977 -149.0647 33.3206 91.3601 -86.2545 65.5527 -174.5405 -54.3676 -172.4999 -52.5931 67.5798 -53.1885 66.7183 -173.1088 45.3425 -74.1913 163.4099 172.6107 53.0768 -69.3219 -71.2048 169.2613 46.8626 -57.0003 -179.2107 65.0494 172.7111 50.5008 -65.2391 57.544 -64.6664 179.5937 141.4917 -41.2415 -94.0917 83.1752 22.7395 -159.9937 -65.2911 55.0741 175.9887 172.5731 -67.0617 53.8529 56.8373 177.2026 -61.8828 66.9633 -172.8778 -54.5162 -173.0797 -52.9208 65.4408 -58.4182 61.7408 -179.8977 -55.5665 -177.5976 66.4815 66.7309 -55.3002 -171.2212 -178.1256 59.8433 -56.0777 -155.9102 25.014 -32.8245 148.0996 80.5458 -98.53 0.2913 -178.9354 177.9485 -1.2782 178.9485 -0.6922 1.3016 -178.339 -135.5172 47.1819 -13.0203 169.6788 101.2266 -76.0742 -175.3136 3.7523 3.9292 -177.0049 0.3666 -179.8051 -178.8943 0.9341 -0.3929 179.6163 179.2523 -0.7385 0.5524 -179.7255 -179.275 0.4471 -0.5416 179.738 179.4491 -0.2713 -121.5295 0.5365 122.6732 58.48 -179.4541 -57.3174 1.2046 -178.8189 -179.0763 0.9002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14659 LenP2D= 46962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.84D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00205 0.00277 0.00309 0.00509 0.00641 0.00750 0.00953 0.01140 0.01168 0.01294 0.01538 0.01714 0.01731 0.01777 0.01938 0.01945 0.02068 0.02070 0.02078 0.02269 0.02668 0.03284 0.03852 0.04118 0.04367 0.04580 0.04749 0.04823 0.04916 0.05100 0.05181 0.05237 0.05366 0.05400 0.05534 0.05575 0.05591 0.05680 0.05832 0.06368 0.06977 0.07258 0.07370 0.07647 0.08348 0.08437 0.09373 0.09667 0.10689 0.11049 0.12764 0.14017 0.14579 0.15154 0.15877 0.15968 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16013 0.16026 0.16037 0.16089 0.16137 0.16379 0.17151 0.18679 0.20282 0.23072 0.23216 0.23802 0.24630 0.24865 0.24911 0.25006 0.25021 0.25187 0.25346 0.25734 0.26861 0.27547 0.28191 0.28595 0.28787 0.28813 0.29065 0.29899 0.30658 0.31092 0.31299 0.32385 0.32419 0.32618 0.32646 0.32655 0.32816 0.32836 0.32912 0.33020 0.33420 0.33586 0.33627 0.33875 0.34033 0.34052 0.34105 0.34123 0.34158 0.34209 0.34338 0.34711 0.35726 0.35795 0.36959 0.41210 0.41635 0.44613 0.45399 0.46153 0.48387 0.48413 0.51021 0.82630 0.98494 0.99433 RFO step: Lambda=-2.23613123D-07. 1 2 0.00110476 0.00000073 0.00000054 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.38105 2.39293 2.65589 1.87952 2.37567 2.98243 2.94271 2.92363 2.95427 2.98726 2.91949 2.10401 2.93414 2.95563 2.93430 2.92317 2.09407 2.09020 2.88346 2.08536 2.09448 2.70123 2.67340 2.88058 2.08554 2.09541 2.08512 2.08849 2.08284 2.08685 2.08263 2.08800 2.08589 2.08342 2.08839 2.82747 2.67031 2.67790 2.06807 2.66880 2.06636 2.71353 2.86233 2.81356 2.08648 2.08462 2.08666 1.89307 1.89265 1.86906 2.00693 1.94035 1.90938 1.84537 2.05983 1.93046 1.81637 1.95725 1.81761 1.86202 1.92283 1.99746 1.91063 1.85207 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2.95426 2.98746 2.91952 2.10403 2.93408 2.95548 2.93427 2.92329 2.09406 2.09019 2.88346 2.08535 2.09444 2.70122 2.67341 2.88052 2.08548 2.09540 2.08509 2.08847 2.08280 2.08682 2.08265 2.08799 2.08588 2.08339 2.08834 2.82745 2.67030 2.67791 2.06805 2.66878 2.06636 2.71348 2.86235 2.81348 2.08647 2.08460 2.08665 1.89299 1.89276 1.86893 2.00691 1.94041 1.90935 1.84537 2.05989 1.93045 1.81637 1.95738 1.81749 1.86193 1.92258 1.99745 1.91060 1.85233 1.89801 1.87981 1.96764 1.90796 1.92718 1.90431 1.88673 1.86716 1.97396 1.95552 1.93393 1.86844 1.87417 1.85140 2.10699 2.12159 2.05280 1.95570 1.93626 1.91733 1.88721 1.89683 1.86789 2.12838 2.11090 2.04351 1.95770 1.90812 1.96023 1.87029 1.88527 1.87843 1.92564 1.98239 1.90795 1.88489 1.87552 1.88406 1.94238 1.91642 1.94387 1.89337 1.89324 1.87250 2.12834 2.09263 2.06221 2.10948 2.12541 2.04829 2.15612 2.08457 2.04250 2.12527 2.06275 2.09517 2.05567 2.07360 2.15391 2.08388 2.08345 2.11586 1.94606 1.92995 1.94503 1.90266 1.83465 1.90259 2.10485 1.95934 2.21900 0.00059 -3.14098 -0.86058 3.13577 1.14210 -2.95602 1.04033 -0.95334 1.28271 -1.00413 -2.99779 0.95434 -1.16686 3.06672 3.00460 0.88340 -1.16621 -1.24696 2.91502 0.86541 -0.60374 2.60398 -2.66843 0.53928 1.54424 -1.53123 0.95831 3.03036 -1.16903 3.09270 -1.11845 0.96536 -1.09946 0.97259 3.05639 0.74292 -1.34220 2.82914 3.01750 0.93237 -1.17947 -1.25914 2.93892 0.82707 -0.96580 -3.07955 1.13960 2.97819 0.86444 -1.19959 0.99891 -1.11484 3.10432 2.43436 -0.73716 -1.67754 1.43413 0.34051 -2.83100 -1.04380 1.07531 -3.10268 3.11530 -1.04878 1.05642 1.08495 -3.07912 -0.97393 1.24479 -2.94177 -0.87022 -2.93712 -0.84050 1.23106 -0.93691 1.15971 -3.05192 -0.99074 -3.10193 1.11955 1.13253 -0.97866 -3.04037 -3.12601 1.04598 -1.01573 -2.74917 0.39322 -0.58686 2.55553 1.39497 -1.74582 0.05993 -3.08053 3.13794 -0.00252 3.08002 -0.06359 0.00257 -3.14103 -2.28784 0.88335 -0.14854 3.02265 1.87325 -1.23874 -3.07256 0.06822 0.06791 -3.07449 0.00237 3.14118 -3.13813 0.00068 -0.00229 3.14038 3.14128 0.00076 -0.00206 3.14039 -3.14081 0.00163 0.00193 -3.14053 -3.14079 -0.00006 -2.12447 -0.00455 2.11458 1.01827 3.13818 -1.02587 0.00413 -3.13744 -3.13660 0.00502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000019 0.006019 0.001105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.343321e-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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 18 18 19 19 20 20 21 22 22 22 12 17 23 45 23 6 8 10 13 7 9 24 12 14 15 11 25 26 17 27 28 16 18 12 29 30 31 32 33 34 35 36 37 38 39 17 19 20 40 21 41 21 22 23 42 43 44 1.26 1.2663 1.4054 0.9946 1.2571 1.5782 1.5572 1.5471 1.5633 1.5808 1.5449 1.1134 1.5527 1.5641 1.5528 1.5469 1.1081 1.1061 1.5259 1.1035 1.1084 1.4294 1.4147 1.5243 1.1036 1.1088 1.1034 1.1052 1.1022 1.1043 1.1021 1.1049 1.1038 1.1025 1.1051 1.4962 1.4131 1.4171 1.0944 1.4123 1.0935 1.4359 1.5147 1.4889 1.1041 1.1031 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 23 6 6 6 8 8 10 5 5 5 7 7 9 6 6 6 12 12 14 5 5 5 11 11 25 6 6 6 17 17 27 5 5 16 8 8 8 12 12 29 1 1 7 5 5 5 31 31 32 7 7 7 34 34 35 7 7 7 37 37 38 10 10 17 2 2 9 10 10 20 16 16 21 18 18 21 19 19 20 20 20 20 42 42 43 3 3 4 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 45 8 10 13 10 13 13 7 9 24 9 24 24 12 14 15 14 15 15 11 25 26 25 26 26 17 27 28 27 28 28 16 18 18 12 29 30 29 30 30 7 11 11 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 19 19 9 16 16 20 40 40 21 41 41 21 22 22 20 23 23 42 43 44 43 44 44 4 21 21 108.465 108.4408 107.0892 114.9885 111.174 109.3994 105.7317 118.0198 110.607 104.0702 112.1424 104.1413 106.6858 110.17 114.4458 109.4711 106.1156 108.7564 107.6959 112.7409 109.3189 110.4183 109.1088 108.1003 106.9787 113.0954 112.0452 110.8032 107.0539 107.3825 106.0814 120.7275 121.5527 117.6157 112.0809 110.935 109.8633 108.1206 108.6694 107.0076 121.9458 120.9353 117.0953 112.1675 109.3247 112.3156 107.1638 108.0192 107.6219 110.3222 113.5849 109.3093 108.0012 107.4638 107.9544 111.2903 109.7981 111.3807 108.4818 108.4718 107.2889 121.9463 119.8986 118.155 120.8673 121.7801 117.3525 123.5378 119.4377 117.0244 121.7714 118.1861 120.0423 117.7824 118.804 123.4135 119.3938 119.3699 121.2362 111.5025 110.578 111.4455 109.0137 105.1145 109.0091 120.6019 112.2595 127.1385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 45 45 8 8 8 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 8 8 13 13 6 6 6 8 8 8 10 10 10 5 5 5 9 9 9 24 24 24 5 5 5 7 7 7 24 24 24 6 6 14 14 15 15 6 6 6 12 12 12 15 15 15 6 6 6 12 12 12 14 14 14 5 5 5 25 25 25 26 26 26 6 6 27 27 28 28 5 5 18 18 5 5 16 16 8 8 29 29 30 30 10 10 19 19 10 10 17 17 10 10 40 40 16 16 41 41 18 18 22 22 18 18 18 21 21 21 19 19 20 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 23 23 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 12 12 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 4 21 7 9 24 7 9 24 7 9 24 11 25 26 11 25 26 11 25 26 16 18 16 18 16 18 31 32 33 31 32 33 31 32 33 12 14 15 12 14 15 12 14 15 17 27 28 17 27 28 17 27 28 1 11 1 11 1 11 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 12 29 30 12 29 30 12 29 30 2 16 2 16 2 16 17 19 17 19 20 40 20 40 1 7 1 7 1 7 2 9 2 9 21 41 21 41 21 22 21 22 20 23 20 23 19 23 19 23 42 43 44 42 43 44 3 4 3 -0.021 -179.9111 -49.3442 179.6423 65.4075 -169.4007 59.5858 -54.649 73.455 -57.5585 -171.7934 54.6916 -66.8471 175.7215 172.1662 50.6275 -66.8039 -71.4318 167.0296 49.5981 -34.5589 149.2395 -152.8519 30.9465 88.5168 -87.6848 54.8509 173.5729 -67.0395 177.1351 -64.1429 55.2448 -63.0606 55.6614 175.049 42.5659 -76.894 162.1172 172.8799 53.42 -67.5688 -72.1469 168.3932 47.4044 -55.3641 -176.4725 65.2629 170.62 49.5117 -68.7529 57.2085 -63.8999 177.8355 139.5864 -42.1649 -96.0089 82.2398 19.6021 -162.1492 -59.79 61.6277 -177.7504 178.5017 -60.0807 60.5412 62.1738 -176.4086 -55.7866 71.4029 -168.4727 -49.7781 -168.1799 -48.0556 70.6391 -53.5945 66.5299 -174.7755 -56.7197 -177.6873 64.2011 64.9381 -56.0295 -174.1411 -179.0617 59.9707 -58.1409 -157.46 22.5923 -33.5684 146.4839 79.9872 -99.9606 3.435 -176.4914 179.7822 -0.1442 176.462 -3.6526 0.1468 -179.9679 -131.2136 50.5189 -8.6342 173.0983 107.1783 -71.0892 -176.0913 3.8559 3.8363 -176.2165 0.1352 179.9762 -179.7939 0.0471 -0.1297 179.9297 179.9824 0.0418 -0.1168 179.9292 -179.9549 0.0911 0.1093 -179.9376 -179.953 0.0001 -121.7227 -0.2603 121.1574 58.3402 179.8026 -58.7797 0.1589 -179.7224 -179.7942 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001 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 0 292.2008999999998 AuxInfo=1/0/N:22,14,15,13,11,8,18,19,9,20,21,16,10,17,6,12,23,7,5,2,1,3,4/E:(2,3)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,23.1/rA:45O1O1OO1CCCCCC3CC3CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s1s7s11;s5;s7;s7;s10;s2s9s16;s10;s16;s18;s19s20;s20;s3s4s21;s6;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.120145 0.000000 10.137689 4.726168 0.000000 10.395080 6.311087 2.229722 0.000000 4.176397 4.192446 6.455005 6.683773 0.000000 3.605315 3.629869 6.854279 7.484166 1.560621 0.000000 2.415338 4.872657 8.406172 9.005093 2.642421 1.556203 0.000000 3.533790 5.599174 7.357926 7.218071 1.548442 2.513759 3.014885 0.000000 4.901006 2.374478 6.387212 7.414821 2.537530 1.532166 2.552860 3.880873 0.000000 5.508321 3.639806 4.961663 5.167101 1.535025 2.507376 3.942005 2.529634 2.937791 0.000000 2.370322 6.490081 8.802711 8.739764 2.554920 2.964507 2.615545 1.524253 4.396972 3.898004 0.000000 1.209646 6.158485 9.124977 9.388603 2.994461 2.552819 1.547622 2.520386 3.914058 4.385851 1.512809 0.000000 4.897045 4.664937 7.020000 7.219057 1.536120 2.599626 3.283970 2.536663 3.052814 2.446998 3.107243 3.701415 0.000000 3.201994 5.354577 9.174280 9.820942 3.330883 2.596519 1.534796 3.882663 3.024893 4.709142 3.259204 2.461382 3.249258 0.000000 2.731640 5.102075 8.929049 9.753622 3.935256 2.516101 1.538684 4.276689 3.084746 4.983153 3.873351 2.491333 4.732271 2.506381 0.000000 6.287540 2.365233 4.074645 4.861662 2.556552 2.841026 4.389891 3.792071 2.560092 1.411747 5.034022 5.201954 3.292897 5.119012 5.135710 0.000000 6.105241 1.213773 4.915775 6.118933 2.981021 2.529496 3.903482 4.390508 1.510913 2.539403 5.306057 5.082163 3.568927 4.484555 4.382785 1.487779 0.000000 6.285974 4.783056 4.782931 4.383762 2.550122 3.774775 5.093976 2.897209 4.335648 1.397887 4.401182 5.219449 3.239470 5.873390 6.183304 2.420034 3.802975 0.000000 7.581462 2.789881 2.676051 3.648455 3.842413 4.209254 5.763683 4.911316 3.831163 2.434178 6.272234 6.524604 4.490384 6.511833 6.411686 1.399528 2.472412 2.787133 0.000000 7.590066 5.027303 3.678909 2.986989 3.853489 4.904806 6.330612 4.268568 5.207352 2.447476 5.785302 6.549521 4.464777 7.133942 7.292583 2.819515 4.306157 1.404334 2.435290 0.000000 8.164202 4.192122 2.356110 2.435760 4.360421 5.076406 6.611256 5.115651 4.998064 2.825571 6.600314 7.114533 4.982860 7.406541 7.386659 2.438372 3.777357 2.429807 1.403257 1.416044 0.000000 8.561764 6.487133 4.298059 2.772808 5.050501 6.226988 7.568292 5.146219 6.654818 3.799312 6.628200 7.578605 5.564768 8.372657 8.577411 4.304797 5.791484 2.503162 3.804113 1.485402 2.525595 0.000000 9.581865 5.102534 1.381140 1.212864 5.830351 6.493624 8.038481 6.541424 6.302786 4.295487 8.040881 8.557143 6.401307 8.839007 8.731006 3.778938 4.957494 3.782644 2.487947 2.506494 1.469987 2.928547 0.000000 3.686215 3.737923 6.593151 7.218748 2.156568 1.126227 2.152504 2.711002 2.154120 2.656485 3.317872 2.836776 3.518293 3.509667 2.584861 2.886422 2.732188 3.780257 4.087205 4.777069 4.897815 6.064643 6.248133 0.000000 3.630050 5.682495 7.139851 6.972650 2.187025 2.778587 3.373997 1.109648 4.178216 2.718780 2.166640 2.827318 3.490474 4.546604 4.325151 3.853976 4.527295 2.952082 4.834202 4.160744 4.970614 4.987564 6.326945 2.500393 0.000000 4.416236 6.237100 7.406193 6.959835 2.193614 3.491844 4.049327 1.109302 4.715584 2.796101 2.158846 3.469806 2.741873 4.720941 5.370442 4.194399 5.038294 2.660095 5.136987 3.990710 5.070289 4.612258 6.433277 3.722358 1.766653 0.000000 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6.475954 3.430158 4.723310 1.094375 3.883907 2.148273 3.422949 2.667511 4.692073 4.153301 2.622396 2.083518 5.996674 5.381913 4.457398 4.462751 4.108894 2.931435 4.194761 6.637381 5.779673 7.039770 7.039033 7.248498 6.303371 0.000000 8.353671 2.474169 2.326800 3.969834 4.742815 4.862383 6.401791 5.946344 4.173114 3.440021 7.237568 7.315848 5.303334 7.150286 6.852429 2.156872 2.659416 3.883035 1.093472 3.453856 2.176334 4.768845 2.712709 4.700846 5.866380 6.284563 4.674110 4.672829 8.082027 7.605975 4.874427 5.490189 6.340675 6.867512 7.251541 8.198706 6.687664 7.950776 6.577649 4.977300 0.000000 9.040650 7.021978 4.374615 2.568873 5.816747 6.844096 8.209492 5.840790 7.305377 4.523530 7.350186 8.165095 6.527497 9.242811 9.047839 4.905136 6.372917 3.272604 4.247631 2.177002 2.923043 1.104119 3.013339 6.461521 5.435044 5.473357 8.127723 7.854695 7.614095 7.881279 6.885138 6.016881 7.479475 9.550940 9.022551 10.181293 9.485699 9.931860 8.578948 3.454588 5.029897 0.000000 8.201533 7.197417 5.506007 3.921478 4.993826 6.297317 7.518887 4.788911 6.965308 4.008326 6.225923 7.286536 5.484169 8.402851 8.588955 4.840925 6.316506 2.593627 4.623082 2.164659 3.497428 1.103135 4.125500 6.122423 4.602271 4.157666 7.914343 7.359540 6.424235 6.620556 6.021490 4.798305 6.317515 8.835493 8.015558 9.302491 9.123852 9.388569 8.281365 2.263830 5.608585 1.797113 0.000000 9.488325 7.002493 4.381213 2.571921 5.787908 7.019501 8.417719 6.010526 7.323294 4.520806 7.510329 8.468125 6.076231 9.196821 9.450323 4.903927 6.370775 3.268787 4.248884 2.176364 2.924953 1.104214 3.018284 6.907819 5.925404 5.473316 8.265932 7.639044 7.884083 7.806119 6.318649 5.369693 7.042143 9.439430 8.808556 10.192765 9.808222 10.359516 9.170131 3.449306 5.031744 1.753331 1.797139 0.000000 11.202880 5.658704 0.994600 2.364495 7.509608 7.932287 9.501931 8.419780 7.433528 5.993931 9.889073 10.201297 8.011979 10.328390 9.973658 5.118432 5.936349 5.692932 3.706314 4.493274 3.256859 4.934682 1.962127 7.631889 8.185259 8.470993 7.940726 7.900515 10.567570 10.302555 7.686874 7.848795 9.110082 10.115250 10.328025 11.385472 9.888798 11.056283 9.553951 6.620730 3.286357 4.742389 6.034368 4.749132 0.000000 0.5371030 0.1486405 0.1273229 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14592 LenP2D= 46629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.10D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1036.26952273224 -1036.44721542591 -0.177692693666 -1036.60434641374 -0.157130987829 -1035.57017960578 1.034166807951 -1036.68972667396 -1.119547068172 -1036.78282048198 -0.093093808028 -1036.78853071428 -0.005710232298 -1036.78883473708 -0.000304022797 -1036.78885974651 -0.000025009430 -1036.78887255172 -0.000012805215 -1036.78946013193 -0.000587580211 -1036.78946729330 -0.000007161368 -1036.78946584732 0.000001445983 -1036.78946752873 -0.000001681412 -1036.78946755455 -0.000000025823 -1036.78946755613 -0.000000001573 -1036.78946755647 -0.000000000344 -1036.78946755651 -0.000000000035 -1036.78946755652 -0.000000000010 -1036.78946756 19 1.032938362432e+03 -6.409906643022e+03 2.344065313210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. 9.28544705e-02 7.85380075e-01 -9.05512854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 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 0.061271863 0.013990526 0.042687185 -0.033354823 -0.069574783 0.010052984 0.000536139 -0.030476953 0.005130583 -0.043542335 0.055583155 -0.002491267 -0.005358396 0.004378725 0.008175856 -0.003326718 0.001269735 0.002546111 -0.000200115 0.002406912 0.011319352 -0.009299943 0.005177693 -0.001766588 0.011876575 -0.005559205 0.001405495 0.012739116 0.001822283 0.000745207 0.003073253 0.013492979 -0.004653312 -0.048479515 -0.010415040 -0.035457376 0.007133867 -0.001125813 -0.009465308 0.004219031 -0.001547289 -0.010246502 0.008656259 -0.002395587 0.002207937 -0.000547082 -0.003040572 0.001178527 0.028740021 0.052600711 -0.008783432 -0.002358805 0.003587234 -0.001046170 -0.008604524 -0.010514659 0.002714155 0.001153078 0.005525123 -0.001725543 0.003352041 -0.002864715 -0.000177095 -0.014791654 0.014370045 -0.000117926 0.024591433 -0.039015384 0.002720910 0.001580394 -0.000621491 -0.007646976 0.000682347 -0.001710006 -0.000182215 0.003003756 -0.001076294 0.000003289 -0.006427029 0.001922311 -0.001845475 -0.002276820 0.001856230 0.000751492 0.001001908 -0.005256243 0.000425243 -0.001545175 -0.001934547 -0.000410309 -0.002029906 -0.003759236 -0.001861582 -0.003827347 0.004892010 -0.000825705 -0.005311636 0.003676647 -0.003473524 -0.001691609 -0.005471991 -0.000360722 0.006283313 -0.002980082 0.000048404 0.004396795 0.001295669 0.002043977 -0.001247979 -0.005809844 -0.001831404 0.001795026 0.000668961 -0.001148969 -0.003717157 0.002473496 0.004624985 -0.001387228 0.001794418 0.000627475 0.003340430 0.005308082 -0.001333756 0.000030378 0.000123795 -0.000595103 0.006576732 0.001725267 -0.001253779 0.000422076 0.000261266 0.000640173 0.002869966 0.004946456 -0.001349301 0.069574783 0.014879704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.81109504021 -1036.81111563711 -0.000020596900 -1036.81111557715 0.000000059964 -1036.81111579345 -0.000000216297 -1036.81111590210 -0.000000108650 -1036.81111591041 -0.000000008320 -1036.81111591089 -0.000000000475 -1036.81111591092 -0.000000000033 -1036.81111591088 0.000000000040 -1036.81111591 9 1.031693539506e+03 -6.354931001664e+03 2.317307248672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813295 -18.771027 -18.762908 -18.757017 -10.045051 -9.994333 -9.993234 -9.949953 -9.946109 -9.945591 -9.941704 -9.936197 -9.930458 -9.929184 -9.927217 -9.923683 -9.920304 -9.916640 -9.912790 -9.906863 -9.904215 -9.899938 -9.887936 -1.020583 -0.958640 -0.952343 -0.938811 -0.819064 -0.789988 -0.745497 -0.735853 -0.715798 -0.700643 -0.682248 -0.648885 -0.634073 -0.619807 -0.611963 -0.604471 -0.571569 -0.557867 -0.542933 -0.522796 -0.497594 -0.470068 -0.459426 -0.451357 -0.446784 -0.435147 -0.422199 -0.421286 -0.412803 -0.411103 -0.404510 -0.398234 -0.393026 -0.383979 -0.382915 -0.379078 -0.376328 -0.373191 -0.366392 -0.358995 -0.355592 -0.348210 -0.345639 -0.344550 -0.338250 -0.336235 -0.326830 -0.326127 -0.320334 -0.314870 -0.310711 -0.306127 -0.291769 -0.288443 -0.280235 -0.279900 -0.247536 -0.240195 -0.237237 -0.209186 -0.200696 -0.105826 -0.095469 -0.074751 -0.031704 0.006431 0.036225 0.051459 0.071185 0.073241 0.079974 0.085781 0.087509 0.095138 0.096888 0.104776 0.108917 0.112725 0.116573 0.123861 0.126068 0.131182 0.135510 0.137742 0.142885 0.145450 0.150149 0.157786 0.162910 0.164865 0.168054 0.170352 0.174313 0.184722 0.185898 0.193114 0.196900 0.201680 0.207850 0.210225 0.216837 0.221752 0.223765 0.231790 0.238234 0.241527 0.243220 0.257356 0.262714 0.266511 0.271969 0.275967 0.282691 0.288716 0.298613 0.300215 0.311451 0.313257 0.318127 0.324112 0.325079 0.329117 0.338579 0.341313 0.345025 0.356077 0.358896 0.362649 0.368734 0.377027 0.382857 0.393935 0.396226 0.406263 0.411860 0.413903 0.418682 0.428510 0.441182 0.444482 0.449929 0.452439 0.460921 0.469206 0.473532 0.481900 0.484819 0.495933 0.498700 0.510032 0.521983 0.527381 0.538289 0.544438 0.556890 0.564168 0.570249 0.577350 0.597431 0.608871 0.610639 0.627790 0.640191 0.647368 0.658142 0.660728 0.673377 0.698792 0.711393 0.736020 0.761748 0.777073 0.788833 0.797761 0.816242 0.822581 0.827451 0.846207 0.867893 0.869943 0.874151 0.882498 0.899410 0.907374 0.917771 0.934189 0.942918 0.951323 0.957531 0.972292 0.975839 1.003779 1.021667 1.035974 1.053192 1.059881 1.071295 1.073961 1.084777 1.093745 1.096455 1.113291 1.127510 1.131162 1.141191 1.151719 1.155701 1.164593 1.183848 1.198413 1.222082 1.225845 1.236190 1.269103 1.279671 1.303309 1.329035 1.341393 1.369521 1.404576 1.434443 1.457107 1.474764 1.531074 1.616720 1.678897 1.705171 1.734811 22.302286 22.461847 22.488207 22.531465 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0.89337 1.08420 1.10214 1.25902 0.30831 0.33739 0.50750 1.13253 0.85915 0.97436 0.86307 1.17125 1.17383 1.03019 0.31866 0.34072 0.38694 1.17436 0.81379 0.71248 0.62751 0.84794 0.87011 0.85324 -0.02409 -0.01317 -0.07487 1.17436 0.81395 0.71465 0.65460 0.85164 0.85188 0.89831 0.02902 -0.00123 0.11793 1.17438 0.81384 0.71944 0.57594 0.84898 0.85571 0.86433 0.00646 -0.00617 -0.04485 1.17429 0.81414 0.72046 0.67110 0.85640 0.88027 0.92344 0.07840 0.12058 0.23446 1.17422 0.81400 0.71954 0.68238 0.87042 0.89980 0.92632 0.14649 0.14764 0.24536 1.17445 0.81359 0.75657 0.45230 0.90848 0.92258 0.72740 -0.13407 -0.19262 0.16278 1.17423 0.81408 0.72171 0.66993 0.86903 0.90513 0.91543 0.09549 0.19764 0.20468 1.17471 0.81368 0.79232 0.38443 0.76943 0.92561 0.73072 0.09182 0.07256 0.10810 1.17424 0.81418 0.71992 0.73962 0.92808 0.92984 0.85059 0.23416 0.25138 0.14389 1.17424 0.81422 0.72124 0.73513 0.91602 0.91678 0.87416 0.21435 0.24150 0.15491 1.17424 0.81425 0.72290 0.72350 0.93267 0.89889 0.87924 0.24750 0.19317 0.16691 1.17431 0.81370 0.74501 0.49931 0.91783 0.90381 0.80199 -0.10329 -0.12991 0.22958 1.17463 0.81365 0.78799 0.38549 0.92137 0.87330 0.66365 0.16404 0.06774 0.17763 1.17433 0.81385 0.74607 0.58953 0.91222 0.93848 0.78409 0.12137 0.26303 0.26542 1.17438 0.81378 0.75287 0.63641 0.92546 0.96928 0.70932 0.12121 0.20220 0.19485 1.17447 0.81374 0.75968 0.44215 0.92135 0.91027 0.71709 -0.06154 -0.20284 0.17370 1.17430 0.81386 0.74504 0.50376 0.87827 0.92665 0.81941 -0.04023 -0.17198 0.23128 1.17417 0.81428 0.72455 0.72963 0.93121 0.87114 0.93666 0.18824 0.17801 0.24427 1.17464 0.81375 0.80335 0.26082 0.92207 0.78625 0.73005 0.15378 0.08369 0.17940 0.51336 0.27154 0.51261 0.25256 0.51608 0.27530 0.50888 0.22368 0.50777 0.23884 0.50854 0.23898 0.50846 0.26073 0.51243 0.24818 0.51103 0.25438 0.51557 0.26283 0.51155 0.24599 0.51547 0.26670 0.50936 0.25012 0.51219 0.27939 0.50671 0.23917 0.51083 0.26987 0.51805 0.23982 0.50472 0.16994 0.50356 0.24258 0.51346 0.26990 0.50362 0.24315 0.47180 0.14101 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 O O O O 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 -0.188812 -0.200730 -0.436521 -0.250707 0.212706 -0.105125 0.191934 -0.473551 -0.626167 0.408533 -0.567361 0.136620 -0.785891 -0.762548 -0.753258 0.147671 -0.029471 -0.608391 -0.499777 0.351916 0.119650 -0.792175 0.092199 0.215099 0.234831 0.208618 0.267439 0.253390 0.252485 0.230807 0.239393 0.234588 0.221601 0.242461 0.217822 0.240520 0.208414 0.254115 0.219300 0.242124 0.325334 0.253861 0.216640 0.253223 0.387187 0.00000 1.13321166e-01 8.27740101e-01 -1.00707167e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2880 2.1039 -2.5597 3.3259 -151.4270 -143.2983 -136.0177 -4.2979 -11.3629 -3.8726 -7.8460 0.2827 7.5633 -4.2979 -11.3629 -3.8726 -145.4896 49.1699 -7.5847 -5.8184 -113.3354 -45.2980 -22.9570 -11.7971 -11.2402 -6.6042 -8585.3739 -2248.1423 -689.4696 340.2690 -261.8989 27.7907 65.2697 53.6346 62.6627 -1698.8883 -1505.1948 -465.0561 -120.8372 3.1247 19.3946 0 -1036.8111159 6.863E-9 3.324E-5 -5.8333013,0.2101863,5.623115,-3.1953796,-8.4480741,-2.8792038 C01 [X(C19H22O4)] 0.1133212 0.8277401 -1.0070717 @ -0.000037655 -0.000049237 -0.000002796 0.000018271 0.000040698 -0.000014246 -0.000001262 0.000024366 0.000063213 0.000041342 -0.000004069 0.000085033 -0.000020430 0.000019562 0.000005492 0.000039718 -0.000075047 0.000009034 0.000029963 0.000093090 0.000019442 0.000007894 -0.000017861 -0.000007531 -0.000038411 -0.000020684 -0.000026973 -0.000015195 0.000052510 -0.000029423 0.000111572 -0.000007271 0.000032853 -0.000018086 -0.000013395 0.000016530 0.000004245 0.000023135 -0.000017365 0.000010610 -0.000022639 0.000005771 0.000006430 0.000009251 -0.000008577 -0.000003574 -0.000062166 -0.000011068 -0.000044029 0.000020965 -0.000024322 0.000000739 0.000009343 0.000007447 0.000025062 -0.000005751 0.000012605 -0.000003336 -0.000035411 0.000028914 -0.000022663 0.000047641 0.000062522 -0.000000188 0.000008150 0.000003180 -0.000021542 0.000012501 -0.000248493 -0.000012776 -0.000019947 0.000009102 0.000005928 -0.000006101 0.000006500 -0.000000981 -0.000007532 0.000016981 0.000001560 -0.000000713 -0.000010467 -0.000006533 -0.000015415 0.000020123 -0.000003544 -0.000012267 -0.000007640 -0.000013761 0.000015639 -0.000003853 -0.000002629 0.000028790 -0.000006777 0.000010719 -0.000004993 0.000002124 -0.000025847 -0.000011824 0.000021771 0.000008987 0.000019753 -0.000010389 -0.000002371 -0.000002253 0.000011468 -0.000010424 -0.000005048 -0.000023664 -0.000003853 0.000004082 -0.000004915 -0.000010689 -0.000032432 0.000008590 0.000008072 0.000001284 -0.000018793 -0.000005237 -0.000017398 0.000006381 -0.000005275 0.000005527 -0.000010842 0.000003841 0.000004598 0.000011818 -0.000011783 -0.000001102 0.000016936 0.000004613 0.000002881 0.000009352 0.000002507 0.000006788 -0.000005046 292.2008999999998 AuxInfo=1/0/N:22,14,15,13,11,8,18,19,9,20,21,16,10,17,6,12,23,7,5,2,1,3,4/E:(2,3)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,23.1/rA:45O1O1OO1CCCCCC3CC3CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s1s7s11;s5;s7;s7;s10;s2s9s16;s10;s16;s18;s19s20;s20;s3s4s21;s6;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000189726 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 292.2008999999998 0 1 AuxInfo=1/0/N:22,14,15,13,11,8,18,19,9,20,21,16,10,17,6,12,23,7,5,2,1,3,4/E:(2,3)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,23.1/rA:45O1O1OO1CCCCCC3CC3CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s1s7s11;s5;s7;s7;s10;s2s9s16;s10;s16;s18;s19s20;s20;s3s4s21;s6;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22923.inp" -scrdir="/scratch/" chk=000189726-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 000189726 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000550 0.000117 0.038328 0.009391 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.378362e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1969.1190452627 274 640 274 84 84 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 45 45 45 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 0 292.2008999999998 AuxInfo=1/0/N:22,14,15,13,11,8,18,19,9,20,21,16,10,17,6,12,23,7,5,2,1,3,4/E:(2,3)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,23.1/rA:45O1O1OO1CCCCCC3CC3CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s1s7s11;s5;s7;s7;s10;s2s9s16;s10;s16;s18;s19s20;s20;s3s4s21;s6;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.245207 0.000000 10.247760 4.751980 0.000000 10.465120 6.392487 2.313993 0.000000 4.255898 4.276214 6.541415 6.755278 0.000000 3.660986 3.713656 6.943123 7.562221 1.578231 0.000000 2.463471 4.969274 8.513868 9.105555 2.708090 1.580789 0.000000 3.584164 5.713314 7.496336 7.318831 1.557216 2.543731 3.059234 0.000000 4.977624 2.431938 6.448607 7.493704 2.567866 1.544930 2.593585 3.921957 0.000000 5.549247 3.709246 5.039197 5.229710 1.547121 2.513850 3.986797 2.561038 2.958341 0.000000 2.426087 6.589138 8.945759 8.861721 2.584584 2.975522 2.624964 1.546877 4.419944 3.944651 0.000000 1.259995 6.255464 9.233055 9.471177 3.039735 2.569498 1.552677 2.547395 3.948754 4.412649 1.524337 0.000000 5.072252 4.727619 7.064891 7.271734 1.563331 2.649409 3.423004 2.546789 3.105201 2.479746 3.165838 3.820170 0.000000 3.283039 5.469527 9.334156 10.002500 3.447677 2.644145 1.564054 3.955611 3.089434 4.829191 3.276744 2.491032 3.456008 0.000000 2.781035 5.183908 9.007317 9.821442 4.003862 2.558584 1.552763 4.345118 3.127010 5.011203 3.917100 2.524348 4.872419 2.516696 0.000000 6.353775 2.416166 4.125732 4.919005 2.587820 2.871767 4.448953 3.854754 2.581648 1.429431 5.097654 5.250714 3.312979 5.234421 5.177590 0.000000 6.184296 1.266282 4.959418 6.186439 3.013243 2.562120 3.958893 4.450031 1.525860 2.558382 5.354877 5.131306 3.592136 4.572882 4.430610 1.496231 0.000000 6.326517 4.848443 4.841947 4.409241 2.585653 3.797852 5.155785 2.946349 4.372297 1.414704 4.482974 5.262043 3.304870 6.029125 6.215672 2.432986 3.826592 0.000000 7.649840 2.836028 2.714796 3.692222 3.882402 4.255373 5.833686 4.987197 3.868001 2.460429 6.352834 6.583664 4.508229 6.640987 6.460336 1.413065 2.496144 2.789716 0.000000 7.643110 5.109870 3.747439 3.000997 3.909625 4.957610 6.413317 4.342259 5.269725 2.494938 5.885908 6.611035 4.527185 7.307009 7.343604 2.861498 4.356700 1.417084 2.459081 0.000000 8.231843 4.247911 2.403596 2.461148 4.415127 5.132406 6.693249 5.204283 5.049074 2.869453 6.703430 7.183611 5.021460 7.562464 7.439414 2.468354 3.813722 2.442743 1.412268 1.435939 0.000000 8.583745 6.605801 4.435340 2.834889 5.102379 6.280993 7.644956 5.195478 6.734151 3.854656 6.710928 7.621254 5.629196 8.548859 8.622733 4.374801 5.870608 2.524035 3.873567 1.514681 2.598388 0.000000 9.666066 5.142571 1.405435 1.257149 5.903369 6.565531 8.133973 6.657753 6.359752 4.357925 8.170863 8.646206 6.449188 9.005024 8.792487 3.817859 4.996360 3.822706 2.504743 2.548720 1.488869 3.042134 0.000000 3.703590 3.814542 6.667790 7.260602 2.141225 1.113394 2.144422 2.739224 2.148075 2.609880 3.332812 2.833444 3.535569 3.529154 2.605392 2.883660 2.748298 3.738906 4.105707 4.775501 4.915994 6.063150 6.289461 0.000000 3.630061 5.823590 7.291513 7.054960 2.189666 2.824026 3.409303 1.108135 4.237077 2.724757 2.177863 2.828815 3.498846 4.609594 4.391196 3.921654 4.608005 2.937084 4.915523 4.190682 5.046458 4.979155 6.436598 2.557642 0.000000 4.454698 6.360050 7.594410 7.121672 2.202307 3.518009 4.082606 1.106087 4.754068 2.870081 2.163191 3.484158 2.707524 4.776866 5.430413 4.285183 5.107313 2.787776 5.250542 4.133903 5.214341 4.733579 6.609917 3.758042 1.779673 0.000000 5.106205 2.574744 6.981041 8.222605 3.545127 2.210063 2.788007 4.745888 1.103526 3.940076 5.056138 4.273431 4.144676 3.271040 2.745124 3.413669 2.129239 5.337161 4.561126 6.167774 5.825321 7.644912 7.048195 2.533134 4.939247 5.673071 0.000000 5.364279 2.860718 6.925368 7.963897 2.862699 2.198080 2.922495 4.275081 1.108353 3.424893 4.629978 4.278841 2.801354 2.834354 3.665252 3.137736 2.137096 4.799245 4.388052 5.727930 5.542056 7.164345 6.842397 3.085302 4.827089 4.980205 1.767433 0.000000 2.520614 7.585437 9.654081 9.372010 3.542749 3.972822 3.538224 2.197904 5.465012 4.748516 1.103622 2.141968 4.145712 4.213082 4.633383 5.978278 6.346321 5.050716 7.153469 6.408787 7.358567 7.041498 8.786645 4.143955 2.502198 2.510719 6.056891 5.726462 0.000000 3.054180 6.849324 9.353255 9.288307 2.867950 3.393463 2.960222 2.188142 4.628899 4.320215 1.108845 2.152967 2.857997 3.055551 4.391955 5.451814 5.635496 4.887831 6.735731 6.302108 7.115018 7.124161 8.590089 4.028609 3.095820 2.485159 5.323001 4.570854 1.778596 0.000000 5.782482 4.080037 6.742119 7.236787 2.227826 2.900111 3.783574 3.526192 2.763078 2.763843 4.135227 4.534132 1.103397 3.620147 5.078722 3.115782 3.116548 3.750013 4.251797 4.764665 4.964308 5.987739 6.314715 3.844280 4.373837 3.759877 3.786098 2.189908 5.167102 3.809349 0.000000 5.808723 5.367222 6.955231 6.861302 2.192929 3.582874 4.422218 2.809491 4.065638 2.658717 3.626229 4.588283 1.105181 4.496748 5.889333 3.646394 4.265708 3.004293 4.605836 4.137602 4.826266 5.029973 6.186199 4.318190 3.740851 2.520362 5.143286 3.793873 4.432774 3.283911 1.777256 0.000000 4.653309 5.511208 8.159026 8.351447 2.228759 2.993791 3.231189 2.781165 3.581655 3.471185 2.825227 3.466644 1.102191 2.901720 4.750938 4.321800 4.399478 4.267720 5.575210 5.553922 6.109721 6.578855 7.545602 3.975407 3.844723 2.965856 4.484355 3.135957 3.786269 2.186139 1.784576 1.781512 0.000000 4.247958 4.926025 9.129340 10.030724 3.861555 2.900481 2.205783 4.697774 2.752862 5.039081 4.259950 3.470366 3.755182 1.104311 2.772155 5.153605 4.229392 6.349652 6.509951 7.518360 7.575554 8.856663 8.957295 3.809238 5.325060 5.516854 2.749734 2.297617 5.249907 4.035227 3.585505 4.838861 3.365882 0.000000 3.708782 5.787707 9.341355 9.843942 3.241548 2.963266 2.245036 3.696491 3.472279 4.685376 3.024128 2.770616 2.828558 1.102081 3.510882 5.263228 4.810578 5.763463 6.652689 7.076404 7.454788 8.234212 8.910908 3.970039 4.558371 4.308683 3.933261 3.009004 3.975448 2.466445 3.089363 3.768834 2.032049 1.785022 0.000000 3.095965 6.449264 10.391006 11.042971 4.419423 3.582206 2.193173 4.674167 4.091472 5.846012 3.688274 2.711823 4.451906 1.104921 2.703278 6.290062 5.601655 7.000034 7.697707 8.309086 8.608419 9.509680 10.056803 4.320604 5.268004 5.488634 4.093568 3.875141 4.431896 3.447159 4.678727 5.440816 3.760537 1.781211 1.784986 0.000000 3.838837 4.721944 8.930059 9.984157 4.450194 2.907591 2.207738 5.095883 2.893205 5.324792 4.794679 3.492220 5.157041 2.712717 1.103806 5.219318 4.193627 6.638636 6.455666 7.676171 7.582954 9.047978 8.877732 3.072085 5.211154 6.159135 2.188449 3.338818 5.609328 5.135640 5.126623 6.228376 5.088487 2.508513 3.767565 2.959584 0.000000 2.452185 6.264082 10.091177 10.839283 4.826244 3.513507 2.187749 4.925561 4.167906 5.961069 4.176045 2.661125 5.600964 2.798715 1.102496 6.237203 5.519059 7.103311 7.534712 8.288280 8.470300 9.506940 9.839475 3.581424 4.983038 5.977993 3.772175 4.578294 4.719871 4.600880 5.886431 6.601497 5.297729 3.201022 3.798465 2.529162 1.790374 0.000000 3.009125 5.148734 8.616869 9.396477 4.140013 2.731785 2.209881 4.369750 3.397526 4.904468 4.172271 2.871233 5.285747 3.499049 1.105131 5.028666 4.421679 6.010090 6.193084 7.038367 7.108176 8.277656 8.399752 2.304064 4.138375 5.475080 3.008530 4.189379 4.773357 4.868712 5.547632 6.222580 5.336062 3.767716 4.400290 3.754596 1.792398 1.777922 0.000000 6.105657 5.825762 5.821637 5.078986 2.787114 4.171372 5.305437 2.587703 5.017625 2.172756 4.071850 5.101589 3.409164 6.151791 6.475954 3.430158 4.723310 1.094375 3.883907 2.148273 3.422949 2.667511 4.692073 4.153302 2.622396 2.083518 5.996674 5.381913 4.457399 4.462751 4.108893 2.931435 4.194760 6.637381 5.779673 7.039770 7.039033 7.248498 6.303371 0.000000 8.353672 2.474169 2.326799 3.969835 4.742815 4.862383 6.401792 5.946344 4.173115 3.440021 7.237568 7.315848 5.303334 7.150286 6.852430 2.156872 2.659415 3.883035 1.093472 3.453857 2.176334 4.768845 2.712709 4.700846 5.866380 6.284564 4.674110 4.672829 8.082028 7.605975 4.874427 5.490189 6.340675 6.867511 7.251542 8.198706 6.687664 7.950776 6.577649 4.977300 0.000000 9.040650 7.021978 4.374615 2.568874 5.816747 6.844096 8.209492 5.840789 7.305377 4.523529 7.350185 8.165095 6.527497 9.242811 9.047839 4.905135 6.372916 3.272604 4.247631 2.177002 2.923044 1.104119 3.013339 6.461521 5.435043 5.473357 8.127722 7.854695 7.614095 7.881278 6.885138 6.016881 7.479474 9.550940 9.022551 10.181293 9.485699 9.931860 8.578948 3.454588 5.029897 0.000000 8.201533 7.197417 5.506007 3.921478 4.993827 6.297317 7.518887 4.788911 6.965307 4.008326 6.225923 7.286537 5.484169 8.402851 8.588956 4.840925 6.316505 2.593627 4.623081 2.164659 3.497428 1.103134 4.125499 6.122424 4.602271 4.157666 7.914342 7.359540 6.424236 6.620556 6.021489 4.798305 6.317515 8.835493 8.015558 9.302491 9.123852 9.388570 8.281365 2.263830 5.608585 1.797113 0.000000 9.488325 7.002493 4.381213 2.571921 5.787909 7.019500 8.417719 6.010526 7.323294 4.520806 7.510329 8.468125 6.076231 9.196821 9.450324 4.903927 6.370774 3.268787 4.248884 2.176363 2.924953 1.104214 3.018284 6.907820 5.925404 5.473317 8.265932 7.639044 7.884083 7.806119 6.318648 5.369692 7.042143 9.439430 8.808556 10.192765 9.808222 10.359515 9.170131 3.449306 5.031744 1.753331 1.797138 0.000000 11.202880 5.658704 0.994600 2.364496 7.509609 7.932287 9.501931 8.419779 7.433527 5.993931 9.889073 10.201297 8.011979 10.328389 9.973658 5.118431 5.936348 5.692932 3.706314 4.493274 3.256859 4.934682 1.962127 7.631889 8.185259 8.470993 7.940725 7.900515 10.567570 10.302554 7.686874 7.848795 9.110082 10.115250 10.328025 11.385472 9.888797 11.056283 9.553950 6.620731 3.286356 4.742390 6.034368 4.749132 0.000000 C19H22O4 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 0 292.2008999999998 AuxInfo=1/0/N:22,14,15,13,11,8,18,19,9,20,21,16,10,17,6,12,23,7,5,2,1,3,4/E:(2,3)/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,20.1,21.1,23.1/rA:45O1O1OO1CCCCCC3CC3CCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s6;s5;s8;s1s7s11;s5;s7;s7;s10;s2s9s16;s10;s16;s18;s19s20;s20;s3s4s21;s6;s8;s8;s9;s9;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s19;s22;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5371029 0.1486405 0.1273229 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= 16653 NPrTT= 84804 LenC2= 14592 LenP2D= 46629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.10D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 263 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1036.29489670804 -1036.45926961766 -0.164372909617 -1036.55846803711 -0.099198419452 -1035.77665418585 0.781813851262 -1036.75237486888 -0.975720683030 -1036.80522248523 -0.052847616354 -1036.81058664560 -0.005364160374 -1036.81095322045 -0.000366574845 -1036.81099043577 -0.000037215317 -1036.81100027787 -0.000009842109 -1036.81119519053 -0.000194912657 -1036.81120148559 -0.000006295055 -1036.81119683765 0.000004647941 -1036.81120221155 -0.000005373900 -1036.81120240505 -0.000000193506 -1036.81120240682 -0.000000001764 -1036.81120240724 -0.000000000429 -1036.81120240730 -0.000000000055 -1036.81120240730 0.000000000001 -1036.81120241 19 1.031693070664e+03 -6.354930614371e+03 2.317307296037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 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= 780000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 4.78D+02 1.35D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.81D+02 2.43D+00. 135 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 5.49D-01 8.61D-02. 135 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 3.40D-04 1.75D-03. 84 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 4.49D-08 1.87D-05. 9 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 5.73D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 2.95D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 635 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.805 9.671 222.906 5.353 -0.819 139.827 477.241 24.078 466.222 10.447 2.844 248.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9526.300S 2017-10-24T08:02:56.000+02:00 -18.81330 -18.77103 -18.76291 -18.75702 -10.04505 -9.99433 -9.99324 -9.94995 -9.94613 -9.94560 -9.94170 -9.93620 -9.93045 -9.92920 -9.92721 -9.92368 -9.92030 -9.91664 -9.91280 -9.90688 -9.90422 -9.89994 -9.88794 -1.02058 -0.95864 -0.95234 -0.93881 -0.81906 -0.78999 -0.74550 -0.73585 -0.71579 -0.70064 -0.68225 -0.64888 -0.63407 -0.61981 -0.61196 -0.60447 -0.57156 -0.55786 -0.54293 -0.52279 -0.49759 -0.47007 -0.45942 -0.45136 -0.44679 -0.43515 -0.42220 -0.42129 -0.41280 -0.41110 -0.40451 -0.39824 -0.39302 -0.38398 -0.38292 -0.37908 -0.37633 -0.37319 -0.36639 -0.35900 -0.35559 -0.34821 -0.34564 -0.34455 -0.33825 -0.33624 -0.32683 -0.32613 -0.32033 -0.31487 -0.31071 -0.30613 -0.29177 -0.28844 -0.28023 -0.27990 -0.24753 -0.24019 -0.23724 -0.20919 -0.20070 -0.10582 -0.09546 -0.07474 -0.03170 0.00643 0.03622 0.05146 0.07118 0.07323 0.07996 0.08578 0.08750 0.09513 0.09688 0.10476 0.10891 0.11271 0.11656 0.12385 0.12606 0.13118 0.13550 0.13774 0.14289 0.14545 0.15015 0.15779 0.16291 0.16486 0.16805 0.17033 0.17431 0.18473 0.18590 0.19311 0.19690 0.20167 0.20785 0.21022 0.21681 0.22176 0.22378 0.23180 0.23823 0.24153 0.24324 0.25735 0.26276 0.26652 0.27196 0.27597 0.28269 0.28869 0.29861 0.30020 0.31144 0.31325 0.31809 0.32411 0.32508 0.32906 0.33858 0.34131 0.34502 0.35606 0.35888 0.36264 0.36871 0.37702 0.38284 0.39391 0.39623 0.40625 0.41187 0.41390 0.41867 0.42851 0.44119 0.44448 0.44992 0.45245 0.46091 0.46922 0.47354 0.48191 0.48481 0.49592 0.49870 0.51000 0.52198 0.52741 0.53828 0.54444 0.55688 0.56415 0.57026 0.57727 0.59742 0.60888 0.61064 0.62780 0.64018 0.64735 0.65814 0.66074 0.67338 0.69876 0.71139 0.73601 0.76174 0.77706 0.78883 0.79773 0.81626 0.82257 0.82745 0.84621 0.86787 0.86998 0.87416 0.88249 0.89942 0.90737 0.91777 0.93418 0.94292 0.95133 0.95754 0.97229 0.97583 1.00377 1.02165 1.03598 1.05319 1.05988 1.07129 1.07395 1.08478 1.09374 1.09644 1.11331 1.12750 1.13115 1.14119 1.15172 1.15572 1.16462 1.18386 1.19841 1.22206 1.22587 1.23620 1.26909 1.27968 1.30330 1.32903 1.34139 1.36950 1.40458 1.43443 1.45709 1.47475 1.53105 1.61671 1.67889 1.70517 1.73482 22.30229 22.46185 22.48821 22.53147 22.57189 22.58927 22.60353 22.61590 22.63082 22.64003 22.64804 22.64861 22.66840 22.69613 22.71832 22.72298 22.75310 22.75397 22.80217 41.46365 41.53669 41.54383 41.55690 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 O O O O 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 -0.188841 -0.200722 -0.436522 -0.250700 0.212019 -0.105262 0.191543 -0.473372 -0.625998 0.408685 -0.567296 0.136883 -0.785799 -0.762505 -0.753191 0.147717 -0.029467 -0.608162 -0.499898 0.351816 0.119690 -0.792162 0.092120 0.215179 0.234819 0.208617 0.267421 0.253413 0.252457 0.230760 0.239458 0.234623 0.221638 0.242441 0.217867 0.240521 0.208395 0.254105 0.219296 0.242100 0.325390 0.253868 0.216641 0.253223 0.387190 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C C C C C C C C C C C -0.188841 -0.200722 -0.049332 -0.250700 0.212019 0.109917 0.191543 -0.029937 -0.105164 0.408685 -0.084079 0.136883 -0.090079 -0.061676 -0.071395 0.147717 -0.029467 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148.3297 164.8729 176.8205 197.6798 205.5564 209.5524 234.4615 244.4361 256.7189 278.0191 280.3596 288.0622 295.2204 313.8576 323.9931 340.2126 357.4766 375.1203 405.9075 417.5987 426.4435 446.0814 480.1994 487.1320 505.1145 543.8679 570.4554 571.9433 592.2200 614.5542 626.4466 642.7902 661.7116 692.0027 708.7855 715.5466 741.3943 747.0200 773.4600 797.4307 838.2427 871.9320 893.6129 916.4550 930.2899 938.6092 955.3432 956.6757 979.3975 986.1857 1005.7641 1016.3147 1019.0805 1028.3413 1042.5418 1057.4392 1075.3348 1094.4290 1119.0122 1130.1694 1136.7448 1145.9127 1175.6844 1191.6162 1193.0224 1210.7188 1224.6318 1237.0912 1257.4617 1274.8145 1280.2542 1294.7353 1311.1247 1316.0216 1337.9542 1346.0772 1353.2752 1373.9686 1378.5873 1386.2373 1392.9136 1401.1380 1405.9094 1440.5392 1451.0038 1452.1709 1462.5747 1465.1607 1467.7859 1469.9626 1479.6775 1481.6425 1484.9678 1492.6693 1495.5599 1546.4122 1578.4546 1618.3967 1620.1780 1636.9105 2944.4465 2980.6597 2985.5092 2989.3084 2990.3603 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