Gaussian 09 GINC-KIMIK2072 CBGUSER 000187519 EM64L-G09RevD.01 12-Oct-2017 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 375.1175999999997 0 1 AuxInfo=1/0/N:25,15,26,13,10,14,18,11,24,23,17,16,9,8,12,22,21,20,19,7,2,1,6,3,5,4/CRV:7.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:50ClClO1OO1OCCCCCC3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s7;s10;s9;s7;s12s13;s3s11s14;s12;s4s5s9;s1s16;s20;s2s18s21;s21;s6s23;s23;s4;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s23;s24;s24;s25;s25;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24928.inp" -scrdir="/scratch/" chk=000187519.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 000187519 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 16 16 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 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 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 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 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 1 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 18 18 20 21 21 23 23 23 24 24 25 25 25 26 26 26 20 22 17 19 26 19 24 50 8 11 12 15 9 10 27 14 19 28 13 29 30 17 31 32 16 18 16 33 34 17 35 36 37 38 39 20 22 40 21 22 23 24 25 41 42 43 44 45 46 47 48 49 1.7276 1.725 1.2088 1.3761 1.4533 1.2073 1.433 0.9788 1.561 1.547 1.5301 1.5395 1.5477 1.5338 1.1205 1.5294 1.5199 1.1286 1.5295 1.1075 1.1111 1.5101 1.1118 1.1109 1.4072 1.4021 1.5013 1.1137 1.1134 1.5164 1.1116 1.1131 1.097 1.0976 1.0965 1.4089 1.3941 1.0939 1.4043 1.4047 1.5129 1.545 1.5326 1.1255 1.107 1.1033 1.0974 1.0961 1.0968 1.0952 1.0939 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 24 8 8 8 11 11 12 7 7 7 9 9 10 8 8 8 14 14 19 8 8 8 13 13 29 7 7 7 17 17 31 7 7 16 10 10 10 16 16 33 9 9 9 17 17 35 7 7 7 37 37 38 12 12 13 3 3 11 12 12 22 4 4 5 1 1 16 20 20 22 2 2 18 21 21 21 24 24 25 6 6 6 23 23 42 23 23 23 44 44 45 4 4 4 47 47 48 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 50 11 12 15 12 15 15 9 10 27 10 27 27 14 19 28 19 28 28 13 29 30 29 30 30 17 31 32 31 32 32 16 18 18 16 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 13 20 20 11 14 14 22 40 40 5 9 9 16 21 21 22 23 23 18 21 21 24 25 41 25 41 41 23 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.216 110.7448 110.549 110.4063 108.8115 107.3937 110.146 109.5237 109.8618 110.1166 107.8884 112.9109 107.6079 108.2881 112.9418 110.499 107.7027 109.1467 108.4286 107.974 110.5514 110.5668 110.8488 110.1698 109.675 104.8899 113.7511 109.8845 110.2376 108.5019 109.3593 104.7009 122.4733 118.7388 118.7786 113.5539 108.3536 110.2475 110.3753 108.8768 105.0971 111.3785 110.7952 110.8705 109.585 109.1219 104.8791 112.1663 111.8688 111.5342 106.3314 107.1059 107.5172 122.2783 118.7665 118.9535 121.9285 121.2893 116.7416 120.633 119.988 119.3789 122.0883 107.7802 130.1307 117.127 119.2588 123.6132 115.4857 121.9786 122.5306 116.7729 120.6768 122.5478 110.2095 112.7681 109.8946 111.5467 106.1237 105.9948 110.3935 102.5254 109.1405 111.7213 113.0457 109.4831 110.6052 113.1442 111.9712 106.5761 107.031 107.1655 102.7816 108.6111 110.3679 111.9839 111.9514 110.822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 26 26 19 19 19 50 50 50 11 11 11 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 11 11 15 15 8 8 8 11 11 11 12 12 12 7 7 7 10 10 10 27 27 27 7 7 7 9 9 9 27 27 27 8 8 8 19 19 19 28 28 28 8 8 14 14 28 28 8 8 8 29 29 29 30 30 30 7 7 31 31 32 32 7 7 18 18 7 7 16 16 10 10 33 33 34 34 9 9 35 35 36 36 12 12 13 13 12 12 40 40 1 1 16 16 20 20 23 23 20 20 20 22 22 22 21 21 21 25 25 25 41 41 41 21 21 21 24 24 24 41 41 41 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 19 19 26 26 26 24 24 24 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 5 9 47 48 49 23 42 43 9 10 27 9 10 27 9 10 27 17 31 32 17 31 32 17 31 32 16 18 16 18 16 18 37 38 39 37 38 39 37 38 39 14 19 28 14 19 28 14 19 28 13 29 30 13 29 30 13 29 30 17 35 36 17 35 36 17 35 36 4 5 4 5 4 5 16 33 34 16 33 34 16 33 34 3 14 3 14 3 14 13 20 13 20 22 40 22 40 12 20 12 20 12 20 3 11 3 11 3 11 1 21 1 21 2 21 2 21 22 23 22 23 2 18 2 18 24 25 41 24 25 41 6 42 43 6 42 43 6 42 43 44 45 46 44 45 46 44 45 46 0.8656 -179.417 -164.9099 76.3111 -45.365 56.913 176.0604 -67.9149 -55.5621 69.4065 -172.5994 -174.2529 -49.2843 68.7099 65.5202 -169.5111 -51.517 49.8445 -72.015 173.0896 170.3513 48.4918 -66.4036 -70.4424 167.6982 52.8028 16.9286 -164.1927 -103.6685 75.2102 136.7269 -44.3945 -173.7357 -54.3494 66.118 -52.4067 66.9797 -172.5529 65.493 -175.1206 -54.6532 57.9633 -179.4562 -61.7358 -65.3817 57.1988 174.9192 175.1758 -62.2437 55.4767 64.4324 -57.8422 -173.7281 -172.3639 65.3615 -50.5244 -53.3149 -175.5895 68.5246 -51.8187 -174.076 69.8994 -175.1511 62.5916 -53.4331 67.4617 -54.7956 -170.8202 107.5834 -72.7297 -127.6442 52.0427 -9.9703 169.7166 -44.094 -167.1044 78.3849 78.4129 -44.5975 -159.1082 -166.622 70.3676 -44.1431 136.4103 -45.8782 -100.9672 76.7443 12.6871 -169.6014 2.4209 -177.0934 -176.4573 4.0284 178.3884 -1.5413 -2.6909 177.3794 11.2183 -169.2682 133.1113 -47.3753 -112.0147 67.4987 -136.5103 45.7625 -13.5572 168.7156 100.762 -76.9652 178.7515 -1.6101 -0.7792 178.8592 178.1587 -1.2701 -1.9112 178.66 177.4741 -1.726 -2.157 178.6429 -175.8058 3.6013 3.3894 -177.2035 103.9958 -130.6292 -12.6152 -75.1477 50.2272 168.2413 -83.4459 163.1531 39.1225 150.4874 37.0864 -86.9441 35.4931 -77.9079 158.0616 141.6915 -98.8249 22.4102 -93.6617 25.8219 147.0571 21.4121 140.8957 -97.8692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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= 18672 LenP2D= 56916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.03D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00123 0.00181 0.00258 0.00286 0.00490 0.00542 0.00730 0.00804 0.00926 0.01098 0.01208 0.01379 0.01481 0.01644 0.01684 0.01973 0.02007 0.02042 0.02085 0.02129 0.02153 0.03078 0.03373 0.03475 0.03817 0.04008 0.04134 0.04208 0.04399 0.04546 0.04797 0.04830 0.04917 0.05124 0.05170 0.05255 0.05329 0.05424 0.05448 0.05561 0.05654 0.05772 0.05807 0.05924 0.05937 0.06063 0.06777 0.07390 0.07950 0.08210 0.09100 0.09281 0.09394 0.09505 0.09548 0.10173 0.10539 0.11407 0.11581 0.11829 0.13199 0.14141 0.15259 0.15633 0.15778 0.15962 0.16001 0.16004 0.16017 0.16035 0.16074 0.16107 0.16276 0.16579 0.17010 0.17718 0.18973 0.19381 0.20729 0.21211 0.22027 0.22353 0.24035 0.24828 0.25014 0.25054 0.25133 0.25443 0.25700 0.25989 0.26745 0.27390 0.27537 0.27665 0.28636 0.28743 0.28883 0.29115 0.29452 0.29503 0.30331 0.30494 0.30735 0.31071 0.31294 0.31473 0.31661 0.32116 0.32189 0.32279 0.32331 0.32431 0.32463 0.32516 0.32551 0.32724 0.32889 0.32970 0.33214 0.33642 0.34014 0.34051 0.34115 0.34169 0.34225 0.34259 0.34319 0.34344 0.34841 0.37114 0.38282 0.40467 0.41378 0.41680 0.43094 0.44874 0.46441 0.47557 0.49091 0.51656 0.64408 0.90924 1.00786 RFO step: Lambda=-8.28848570D-08. 1 2 0.00072489 0.00000039 0.00000030 0.00000003 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 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 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-0.00006 -0.00013 -0.00010 -0.00011 -0.00035 -0.00005 -0.00030 0.00014 0.00011 0.00039 0.00037 -0.00001 0.00005 0.00008 -0.00028 -0.00022 -0.00020 -0.00042 -0.00019 -0.00027 -0.00028 -0.00005 -0.00013 -0.00036 -0.00013 -0.00021 0.00110 0.00101 0.00110 0.00113 0.00104 0.00113 0.00107 0.00098 0.00107 3.48308 3.47614 2.37992 2.64082 2.80670 2.36530 2.77457 1.87270 2.96577 2.97346 2.92835 2.94115 2.96202 2.91673 2.09701 2.92735 2.88469 2.09050 2.90673 2.09129 2.08876 2.88514 2.09496 2.08601 2.69408 2.67340 2.87430 2.08727 2.09637 2.88117 2.08380 2.09408 2.08382 2.08643 2.08769 2.68257 2.64911 2.06484 2.69062 2.68429 2.89697 2.94052 2.93278 2.08407 2.08452 2.09109 2.09001 2.08416 2.08676 2.07617 2.08420 2.08377 2.02052 1.89889 1.92170 1.92974 1.90642 1.88082 1.90397 1.92096 1.94070 1.93545 1.87557 1.97988 1.85426 1.87176 1.97555 1.92396 1.87713 1.92455 1.90659 1.85119 1.92074 1.93701 1.92941 1.91777 1.90132 1.85635 1.96896 1.90412 1.92947 1.88566 1.89984 1.87287 2.14792 2.07044 2.06466 1.96556 1.92213 1.91372 1.90983 1.90588 1.84263 1.93995 1.94146 1.90240 1.90519 1.90444 1.86873 1.95597 1.94135 1.93218 1.85448 1.88565 1.89098 2.12008 2.05584 2.10726 2.13140 2.13556 2.01620 2.11439 2.10398 2.06480 2.14580 1.92541 2.21189 2.02195 2.06189 2.19918 1.97096 2.13074 2.18146 2.00404 2.11850 2.16051 1.97957 1.96557 1.85454 1.94083 1.84144 1.87190 1.96893 1.82328 1.94064 1.88665 1.94323 1.89506 1.91524 1.95742 1.93072 1.88663 1.88170 1.88999 1.82876 1.92500 1.92107 1.94224 1.94105 1.90493 0.00311 -3.12582 3.12515 1.03331 -1.06961 1.16575 -3.07255 -1.03170 -0.93818 1.28197 -2.96061 -3.01458 -0.79443 1.24618 1.15222 -2.91082 -0.87021 0.90733 -1.18843 3.03917 3.01339 0.91764 -1.13795 -1.18455 3.00288 0.94729 0.22791 -2.93385 -1.87310 1.24832 2.33566 -0.82610 -3.12254 -1.04936 1.05410 -1.02125 1.05193 -3.12779 1.03893 3.11212 -1.06761 0.95705 3.12173 -1.15067 -1.23863 0.92605 2.93684 2.99257 -1.12593 0.88485 1.14229 -0.98437 -3.03986 -2.94242 1.21411 -0.84139 -0.90065 -3.02731 1.20038 -0.89519 -3.02211 1.20451 -3.05955 1.09671 -0.95985 1.19574 -0.93118 -2.98774 1.24018 -1.88815 -2.84914 0.30572 -0.78690 2.36796 -0.86055 -2.99755 1.26534 1.27750 -0.85950 -2.87980 -2.97845 1.16773 -0.85257 2.25532 -0.89436 -1.92153 1.21198 0.10690 -3.04277 0.02532 -3.11850 -3.09617 0.04320 3.13910 0.00244 -0.02169 3.12483 0.29302 -2.84628 2.43694 -0.70237 -1.83730 1.30658 -2.28030 0.86940 -0.13241 3.01729 1.90439 -1.22910 3.08101 -0.04084 -0.06279 3.09855 -3.13191 -0.00718 0.00486 3.12959 -3.10861 0.02543 0.01283 -3.13632 3.13554 0.01187 0.00176 -3.12191 2.09101 -1.96855 0.07594 -1.05907 1.16455 -3.07415 -0.92880 -2.93586 1.26727 3.11792 1.11086 -0.96920 1.09403 -0.91303 -2.99309 3.07234 -1.11375 0.99830 -0.96686 1.13024 -3.04090 1.03818 3.13528 -1.03586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.003703 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.481489e-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 1 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 18 18 20 21 21 23 23 23 24 24 25 25 25 26 26 26 20 22 17 19 26 19 24 50 8 11 12 15 9 10 27 14 19 28 13 29 30 17 31 32 16 18 16 33 34 17 35 36 37 38 39 20 22 40 21 22 23 24 25 41 42 43 44 45 46 47 48 49 1.8433 1.8396 1.2594 1.3974 1.4853 1.2516 1.4683 0.991 1.5694 1.5735 1.5496 1.5564 1.5673 1.5435 1.1097 1.5491 1.5266 1.1062 1.5382 1.1067 1.1053 1.5268 1.1086 1.1039 1.4257 1.4147 1.521 1.1045 1.1094 1.5247 1.1027 1.1081 1.1027 1.1041 1.1048 1.4195 1.4019 1.0927 1.4238 1.4204 1.5329 1.5562 1.552 1.1028 1.1031 1.1066 1.106 1.1029 1.1043 1.0987 1.1029 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 24 8 8 8 11 11 12 7 7 7 9 9 10 8 8 8 14 14 19 8 8 8 13 13 29 7 7 7 17 17 31 7 7 16 10 10 10 16 16 33 9 9 9 17 17 35 7 7 7 37 37 38 12 12 13 3 3 11 12 12 22 4 4 5 1 1 16 20 20 22 2 2 18 21 21 21 24 24 25 6 6 6 23 23 42 23 23 23 44 44 45 4 4 4 47 47 48 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 50 11 12 15 12 15 15 9 10 27 10 27 27 14 19 28 19 28 28 13 29 30 29 30 30 17 31 32 31 32 32 16 18 18 16 33 34 33 34 34 17 35 36 35 36 36 37 38 39 38 39 39 13 20 20 11 14 14 22 40 40 5 9 9 16 21 21 22 23 23 18 21 21 24 25 41 25 41 41 23 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.7645 108.796 110.1047 110.5663 109.2294 107.7585 109.088 110.0692 111.1982 110.8962 107.4624 113.4316 106.2469 107.2382 113.1874 110.2454 107.559 110.2683 109.2308 106.0599 110.0506 110.983 110.5438 109.8831 108.9355 106.3626 112.8129 109.0971 110.547 108.0451 108.8539 107.3062 123.0674 118.628 118.2947 112.6174 110.1352 109.6428 109.4277 109.1963 105.5756 111.1508 111.2368 108.9995 109.1624 109.1177 107.0664 112.076 111.231 110.7041 106.2525 108.0356 108.3457 121.4711 117.788 120.7408 122.12 122.3575 115.5208 121.1461 120.5489 118.3044 122.9481 110.3179 126.7296 115.8555 118.126 126.0093 112.9246 122.0845 124.9894 114.8292 121.3734 123.7901 113.4166 112.6327 106.2518 111.1929 105.5151 107.2478 112.8206 104.469 111.1868 108.1047 111.3255 108.5779 109.7333 112.1528 110.6236 108.1005 107.814 108.2831 104.7828 110.2878 110.073 111.2779 111.2166 109.1459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 26 26 19 19 19 50 50 50 11 11 11 12 12 12 15 15 15 8 8 8 12 12 12 15 15 15 8 8 11 11 15 15 8 8 8 11 11 11 12 12 12 7 7 7 10 10 10 27 27 27 7 7 7 9 9 9 27 27 27 8 8 8 19 19 19 28 28 28 8 8 14 14 28 28 8 8 8 29 29 29 30 30 30 7 7 31 31 32 32 7 7 18 18 7 7 16 16 10 10 33 33 34 34 9 9 35 35 36 36 12 12 13 13 12 12 40 40 1 1 16 16 20 20 23 23 20 20 20 22 22 22 21 21 21 25 25 25 41 41 41 21 21 21 24 24 24 41 41 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 19 19 26 26 26 24 24 24 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 5 9 47 48 49 23 42 43 9 10 27 9 10 27 9 10 27 17 31 32 17 31 32 17 31 32 16 18 16 18 16 18 37 38 39 37 38 39 37 38 39 14 19 28 14 19 28 14 19 28 13 29 30 13 29 30 13 29 30 17 35 36 17 35 36 17 35 36 4 5 4 5 4 5 16 33 34 16 33 34 16 33 34 3 14 3 14 3 14 13 20 13 20 22 40 22 40 12 20 12 20 12 20 3 11 3 11 3 11 1 21 1 21 2 21 2 21 22 23 22 23 2 18 2 18 24 25 41 24 25 41 6 42 43 6 42 43 6 42 43 44 45 46 44 45 46 44 45 0.1572 -179.1232 179.2184 59.3712 -61.1171 66.8211 -176.0002 -59.0703 -53.7524 73.4485 -169.6386 -172.7156 -45.5146 71.3982 66.0161 -166.7829 -49.8701 51.9763 -68.1068 174.1208 172.6423 52.5592 -65.2132 -67.8779 172.039 54.2665 13.0713 -168.0966 -107.3046 71.5275 133.841 -47.3269 -178.9082 -60.1205 60.3978 -58.5148 60.2729 -179.2088 59.5222 178.3099 -61.1719 54.8404 178.8726 -65.9148 -70.9648 53.0674 168.28 171.473 -64.4948 50.7179 65.4425 -56.4099 -174.1813 -168.5916 69.5559 -48.2155 -51.6079 -173.4604 68.7683 -51.2965 -173.1635 69.0091 -175.3162 62.8168 -55.0106 68.5064 -53.3606 -171.188 70.9662 -108.2804 -163.3318 17.4216 -45.1881 135.5653 -49.3125 -171.7605 72.4844 73.1912 -49.2568 -165.0118 -170.6546 66.8974 -48.8577 129.2163 -51.2367 -110.0977 69.4492 6.1245 -174.3285 1.4222 -178.6957 -177.4136 2.4686 179.872 0.1524 -1.2396 179.0409 16.8131 -163.0656 139.6583 -40.2204 -105.2365 74.8848 -130.6395 49.8147 -7.573 172.8813 109.1248 -70.421 176.5289 -2.3364 -3.588 177.5467 -179.4401 -0.4076 0.2856 179.3181 -178.104 1.4774 0.7382 -179.6805 179.6452 0.6736 0.0781 -178.8934 119.8064 -112.7926 4.3465 -60.6642 66.7368 -176.1242 -53.1919 -168.2012 72.6248 178.6597 63.6504 -55.5235 62.7041 -52.3053 -171.4792 175.9688 -63.8711 57.1351 -55.4618 64.6982 -174.2955 59.4221 179.5821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 375.1175999999997 AuxInfo=1/0/N:25,15,26,13,10,14,18,11,24,23,17,16,9,8,12,22,21,20,19,7,2,1,6,3,5,4/CRV:7.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:50ClClO1OO1OCCCCCC3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s7;s10;s9;s7;s12s13;s3s11s14;s12;s4s5s9;s1s16;s20;s2s18s21;s21;s6s23;s23;s4;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s23;s24;s24;s25;s25;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.427463 0.000000 8.352823 7.500825 0.000000 8.051266 9.559723 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7.512055 7.940910 3.644180 2.501215 3.212727 9.411458 2.843896 2.174049 1.106231 3.516749 3.390694 4.291047 4.670527 2.179994 2.742869 4.983792 2.844979 5.301151 2.118621 6.364901 7.154249 6.612204 8.665224 9.582620 9.273383 3.937593 2.390698 0.000000 4.864507 6.933140 4.587818 4.394678 3.689433 6.617766 2.790851 2.197817 2.943957 1.106672 2.828011 3.123012 2.179139 3.020351 4.281234 2.908070 3.381392 4.395638 3.467678 4.127010 5.224369 5.251013 6.570247 7.238520 7.704881 5.394973 3.084381 3.951951 0.000000 5.044425 7.966550 5.628412 3.136667 2.799431 7.765033 3.527952 2.191235 2.771631 1.105337 4.110834 3.955880 2.165930 3.512218 4.727853 3.481492 4.390616 5.365363 2.553770 4.697414 5.989621 6.188806 7.279642 8.214402 8.233995 3.871295 2.551190 3.733357 1.770793 0.000000 5.767472 5.779120 3.077644 5.612593 5.029012 6.154563 2.201467 2.871807 3.426134 2.897468 1.108593 2.682966 3.617180 2.893431 3.505953 3.341864 2.146770 3.410891 4.617840 4.424857 4.980747 4.469459 6.398955 6.768412 7.509795 6.888826 3.893460 4.093048 2.218604 3.821728 0.000000 6.628803 5.016748 2.555694 6.255200 6.089876 6.490295 2.216734 3.538873 3.974501 4.184431 1.103889 2.808882 4.741588 3.506926 2.748935 4.022928 2.153810 2.908461 5.437144 4.969333 5.111671 4.142043 6.537158 6.850511 7.409894 7.678338 4.353236 4.189856 3.815673 5.166061 1.782030 0.000000 2.649172 6.607363 6.814554 5.402420 5.329009 5.563553 3.998442 3.484902 4.766564 2.180750 4.635463 3.380152 1.104515 5.330090 5.370180 2.156618 5.599848 4.524428 5.011376 2.732349 4.116489 4.789014 5.136798 6.032755 6.251453 6.135407 3.714222 5.609377 2.452702 2.550058 4.057207 5.392195 0.000000 3.090655 6.641485 6.877060 4.357052 5.027443 6.517576 3.628939 2.870034 4.226685 2.178064 4.775785 3.187967 1.109364 5.253985 4.640636 2.157263 5.642526 4.412578 4.393862 2.956155 4.302829 4.828211 5.421249 6.627600 6.163282 5.109708 2.561202 4.828935 3.083501 2.428847 4.592985 5.562174 1.763139 0.000000 8.654148 9.032691 2.564502 3.983972 2.973486 9.980534 4.024788 3.557443 2.203003 4.254319 3.507911 5.478199 5.727066 1.102707 4.405677 6.151216 2.155052 6.440068 2.810647 7.540278 8.333247 7.763295 9.844913 10.475532 10.729032 5.060906 4.336771 2.493104 4.055674 4.364585 3.886682 4.294870 6.368981 6.228753 0.000000 7.320286 8.381047 3.085387 4.070703 2.651439 8.680712 3.509214 2.911663 2.178400 2.984320 2.916617 4.661312 4.466703 1.108131 4.489864 5.040610 2.158513 5.766024 2.715712 6.377015 7.290176 6.940322 8.739128 9.316489 9.787148 5.097467 3.905729 3.086081 2.496983 3.126130 2.793850 3.902348 4.906504 5.138748 1.777962 0.000000 6.801722 4.703736 3.916244 5.790598 6.559195 7.357141 2.220006 3.529448 4.081520 4.757816 2.800983 2.813707 5.049212 4.430448 1.102722 4.187038 3.509775 2.692998 5.520088 5.076187 5.094311 3.985744 6.511337 7.212833 6.882945 7.261238 3.709421 3.725626 4.986096 5.667079 3.780402 2.543659 6.013163 5.427598 5.094096 5.206526 0.000000 7.384302 6.370394 3.285402 4.379675 5.186529 8.572437 2.210426 2.802123 2.737016 4.287990 2.803130 3.516019 5.022519 3.246005 1.104103 4.675756 2.787683 4.016236 4.113739 5.868492 6.258044 5.379743 7.752861 8.567546 8.208755 5.851334 2.988115 2.101390 4.611091 4.950307 3.844961 3.079566 6.041250 5.299636 3.716133 4.212463 1.765371 0.000000 6.250854 5.487697 4.848347 4.547046 5.832315 7.813652 2.204250 2.796720 3.500476 4.141029 3.523024 2.807148 4.338053 4.451128 1.104782 3.792657 4.118347 3.246576 4.651841 4.787736 5.134883 4.400191 6.547820 7.573445 6.799851 5.940499 2.451936 3.053588 4.747742 4.861507 4.366329 3.776535 5.421283 4.373735 5.136903 5.210802 1.786311 1.790934 0.000000 5.692658 2.783859 4.891245 7.047671 7.571250 5.421765 2.744736 4.254767 5.271400 4.934172 3.089837 2.183284 4.747534 5.466244 2.722377 3.438639 4.396822 1.092669 6.665037 3.850544 3.454560 2.147489 4.767231 5.254684 5.273688 8.465435 4.543560 5.278974 4.979229 6.007736 3.600242 2.535793 5.482425 5.307631 6.338773 5.919545 2.066308 3.659401 3.168819 0.000000 2.430718 4.351656 9.497931 9.340472 9.821893 2.738816 6.392871 6.919314 8.468767 6.370765 7.082310 4.861602 4.966254 9.004414 7.198022 4.022317 8.558961 4.612073 9.195079 2.603412 2.124200 3.462414 1.102824 2.134474 2.154047 10.256081 6.879168 8.941114 6.548960 7.112815 6.719159 7.116733 4.779807 5.174026 10.100191 8.873835 7.190612 8.265646 7.039657 5.567707 0.000000 4.681148 4.267219 10.454536 11.347555 11.657513 2.044970 7.832624 8.663878 10.146519 8.190883 8.195066 6.313478 6.953522 10.433452 8.554555 5.825326 9.713922 5.635858 11.055413 4.507723 3.500858 4.295049 2.169159 1.103070 2.810345 12.373593 8.782325 10.593691 8.144572 9.043557 7.803891 7.946900 6.737058 7.354833 11.511286 10.303239 8.275860 9.622585 8.561740 6.333191 2.383139 0.000000 5.125031 2.636857 9.242007 10.797994 11.138389 2.134171 6.874941 7.957969 9.357270 7.751255 7.129009 5.440001 6.714839 9.550136 7.420892 5.357266 8.640429 4.464458 10.450993 4.269212 2.961199 3.147452 2.213276 1.106569 2.795778 11.971954 8.143558 9.693187 7.663058 8.730508 6.891190 6.695590 6.731451 7.220984 10.582765 9.555153 6.968568 8.465611 7.528639 4.944988 3.071957 1.794164 0.000000 4.661478 4.273127 10.919543 10.923053 11.735359 4.140203 7.818773 8.558603 10.095140 8.341732 8.613043 6.306846 6.979943 10.720005 8.210108 5.834898 10.110399 5.633256 10.942839 4.515754 3.514402 4.304007 2.188851 2.768814 1.105994 11.898539 8.357493 10.351216 8.623716 9.139730 8.482028 8.432848 7.022675 7.025701 11.778216 10.777952 7.978977 9.313712 7.898505 6.325834 2.480107 2.563018 3.061697 0.000000 4.956092 2.730206 9.663542 10.143187 11.030582 4.243824 6.712983 7.666783 9.127543 7.735051 7.493203 5.291897 6.562257 9.713051 6.878605 5.206941 8.963166 4.365912 10.139785 4.132435 2.883490 3.097881 2.217205 2.878352 1.102902 11.261866 7.489205 9.253581 8.016959 8.642529 7.543162 7.183219 6.849147 6.684302 10.722870 9.917255 6.501765 7.969430 6.602513 4.867242 3.093679 3.264649 2.666825 1.788174 0.000000 3.862173 4.039585 9.917913 9.365706 10.385579 4.704138 6.584248 7.199218 8.726207 7.121133 7.611744 5.154099 5.775866 9.521810 6.871561 4.683189 9.039674 4.669872 9.515402 3.539206 2.808586 3.575951 2.198971 3.524935 1.104281 10.322905 6.851337 8.909279 7.577596 7.876151 7.606687 7.558470 6.013237 5.655715 10.553503 9.664899 6.772995 7.959262 6.412998 5.422881 2.492634 3.783631 3.838634 1.786040 1.788848 0.000000 8.380317 10.921687 7.919825 2.060531 3.803045 11.731676 6.296580 4.878698 4.459405 5.265037 7.281755 7.124994 5.947823 5.771419 6.419475 6.981716 6.983857 8.373440 3.319178 8.122135 9.281998 9.322010 10.534672 11.797743 10.966883 1.098666 4.275051 4.427609 6.138627 4.576219 7.584801 8.242097 6.606954 5.351538 5.906975 6.024815 7.504959 6.151256 6.016685 8.753213 10.414702 12.593949 12.214785 11.896382 11.268872 10.250021 0.000000 7.722051 10.818094 7.586158 2.135049 2.715191 11.044226 6.061790 4.501854 4.129782 4.395833 6.830894 6.819908 5.197348 5.206773 6.608331 6.480501 6.552863 8.189793 2.730112 7.633935 8.923455 9.095801 10.161391 11.313675 10.824222 1.102925 4.206864 4.539511 5.116998 3.456003 6.880582 7.890751 5.624996 4.766331 5.439236 5.127782 7.707447 6.426771 6.416891 8.685459 9.934940 12.089517 11.828330 11.719742 11.230981 10.208121 1.817408 0.000000 9.154453 11.528445 7.303391 2.132172 2.733985 12.187803 6.483802 5.037572 4.142990 5.359238 7.108398 7.546840 6.414727 5.078284 6.735080 7.519548 6.484827 8.843309 2.739313 8.794279 9.978229 9.921679 11.323564 12.441979 11.939604 1.102693 4.812722 4.241768 5.973553 4.581902 7.352235 8.116980 6.990647 6.095793 4.955656 5.231973 7.812683 6.267594 6.619104 9.139178 11.231266 13.297527 12.837806 12.903211 12.213810 11.341672 1.816553 1.797257 0.000000 4.193782 3.637891 7.924910 9.612317 9.525422 0.990991 5.806598 6.717396 8.040001 6.200612 5.773339 4.479637 5.323867 8.028588 6.783445 4.210164 7.235321 3.961864 9.041093 3.373047 2.703757 3.080427 2.756013 2.018784 4.169701 10.734805 7.146181 8.598010 5.872457 7.138333 5.226671 5.529982 5.123840 6.086814 9.078935 7.817413 6.543977 7.735876 7.107067 4.630455 3.133938 2.876933 2.394731 4.650089 4.401598 4.913922 11.158097 10.473728 11.525934 0.000000 0.3041814 0.0960061 0.0822070 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= 306 306 307 308 308 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 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= 18665 LenP2D= 56690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.34D-04 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= 306 306 307 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1995.37974101626 -1995.40567373236 -0.025932716100 -1995.81339211836 -0.407718385998 -1995.65209140814 0.161300710222 -1995.94185311776 -0.289761709625 -1995.95353787486 -0.011684757097 -1995.95466582919 -0.001127954334 -1995.95500412800 -0.000338298808 -1995.95501515212 -0.000011024114 -1995.95507836167 -0.000063209558 -1995.95509003557 -0.000011673892 -1995.95508650268 0.000003532890 -1995.95509090754 -0.000004404859 -1995.95509103844 -0.000000130907 -1995.95509104121 -0.000000002765 -1995.95509104163 -0.000000000424 -1995.95509104169 -0.000000000055 -1995.95509104171 -0.000000000020 -1995.95509104 18 1.989614496740e+03 -1.026564121703e+04 3.494823560971e+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. -9.68415353e-01 1.01141386e+00 -1.16837120e+00 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 8 8 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 0.012564469 0.042716545 0.022379027 0.028236614 -0.035492011 -0.018177183 -0.023679560 -0.075493302 0.000807735 0.001390164 -0.007924645 -0.017817790 -0.008705292 0.029020240 0.062825457 0.006589047 0.007969264 0.024441507 0.001532820 0.007065665 -0.002926617 0.002259635 0.002869868 -0.001068983 -0.003471649 -0.000160124 -0.010731417 -0.005615957 0.006304318 0.005077963 0.010864339 -0.005428741 0.004305732 -0.003314193 -0.000666384 -0.002306638 -0.005827106 0.009366362 0.008142563 -0.009469469 -0.000645717 0.009290508 -0.000843751 -0.004853168 -0.004743085 -0.001083997 0.004215923 0.003117375 0.014653703 0.056194990 0.003130218 -0.002335994 -0.004617058 -0.002185383 0.011689524 -0.032951900 -0.054389004 -0.011633380 -0.031437916 -0.016220785 0.005929720 0.006195335 0.001999867 -0.024201762 0.015684301 0.010309281 0.007913691 0.008401582 -0.000394343 0.009511498 0.000802658 -0.000449972 0.008135049 0.002313402 -0.011926225 -0.005045992 0.001101585 -0.005299851 -0.000280611 -0.004035654 0.004131623 -0.001279148 0.008914543 0.014628070 0.001512814 -0.000281445 -0.000917494 0.004156263 -0.002920597 -0.001778183 -0.002648775 0.001468971 -0.001085899 -0.003818194 0.001816140 -0.000106155 0.000544551 -0.000400954 -0.004877934 -0.000996971 -0.001572423 0.001438940 0.005094847 -0.001282324 -0.001089403 0.002989995 0.000804286 -0.002694030 0.001320779 -0.004011375 -0.000732033 -0.003044035 -0.002282898 -0.000647640 0.001466548 0.004983041 -0.002382530 0.002096124 0.000440726 0.000100547 -0.004049711 -0.014301179 -0.000300047 -0.003032189 -0.001881642 -0.005769411 0.000512734 -0.003753300 -0.006705116 0.002991500 0.004678612 0.000945415 0.000891403 -0.003554580 -0.000236221 -0.002372015 0.000788943 -0.003980014 -0.004219474 0.005259820 -0.001370026 -0.000975189 0.007685666 0.000429009 -0.003617897 0.002418302 0.003264667 -0.009285522 0.000468249 0.002543910 0.075493302 0.014060321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1995.98864277450 -1995.98865808925 -0.000015314742 -1995.98865800881 0.000000080441 -1995.98865822283 -0.000000214020 -1995.98865823719 -0.000000014368 -1995.98865824892 -0.000000011727 -1995.98865824920 -0.000000000283 -1995.98865824935 -0.000000000148 -1995.98865824942 -0.000000000069 -1995.98865825 9 1.988100167847e+03 -1.018917194454e+04 3.457452724276e+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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-0.008078 0.025393 0.041736 0.052581 0.059228 0.064479 0.074269 0.081571 0.087487 0.095266 0.096842 0.103883 0.109836 0.114481 0.120172 0.124447 0.127288 0.130020 0.130916 0.138500 0.138968 0.144073 0.148364 0.151784 0.155451 0.159962 0.160721 0.166089 0.166401 0.167856 0.173778 0.180433 0.183135 0.184673 0.192065 0.192203 0.195144 0.203020 0.210078 0.213295 0.219031 0.221157 0.226255 0.232582 0.233415 0.239148 0.240108 0.247440 0.256829 0.265057 0.270328 0.277059 0.280575 0.286412 0.295919 0.299025 0.300906 0.308338 0.311865 0.317920 0.323943 0.328152 0.335863 0.338282 0.343657 0.349193 0.357151 0.361289 0.366970 0.372788 0.376122 0.378802 0.384358 0.397815 0.399406 0.407940 0.416775 0.420143 0.423268 0.426009 0.438507 0.445705 0.452998 0.456616 0.465244 0.471888 0.477104 0.478655 0.489663 0.495836 0.500200 0.510859 0.511640 0.516874 0.530273 0.543545 0.549659 0.560520 0.565274 0.572710 0.579842 0.585583 0.596784 0.606968 0.621025 0.632539 0.650102 0.661976 0.666514 0.687680 0.690900 0.703949 0.710531 0.720516 0.727732 0.744089 0.748218 0.763983 0.775570 0.782648 0.805176 0.815065 0.826413 0.832714 0.846417 0.856204 0.858782 0.870528 0.874157 0.890288 0.906001 0.910870 0.926444 0.931289 0.934687 0.949029 0.966292 0.977734 0.989017 0.995280 1.005940 1.021611 1.027144 1.031582 1.039933 1.049279 1.066844 1.075152 1.080581 1.096266 1.104954 1.110663 1.114073 1.122049 1.137471 1.142902 1.155045 1.165090 1.175579 1.176783 1.188590 1.191856 1.224756 1.225906 1.243131 1.253992 1.283992 1.305707 1.331354 1.338303 1.371208 1.385911 1.430080 1.467659 1.495866 1.531986 1.666238 1.674328 1.697221 1.754667 5.880895 5.890979 5.902573 5.911108 5.959449 5.968070 8.852287 8.893266 22.299389 22.438196 22.484370 22.498964 22.522931 22.551270 22.574063 22.601035 22.608089 22.613761 22.633937 22.651099 22.660497 22.673612 22.681686 22.687199 22.705687 22.736601 22.760110 22.812186 41.499382 41.503119 41.532684 41.550353 217.756951 217.809374 137.016790 137.016779 29.115787 29.116645 29.116854 29.118823 15.955549 15.956139 15.954605 15.954628 15.958353 15.958785 15.954527 15.953482 15.953336 15.955926 15.959488 15.957413 15.951982 15.957196 15.954343 15.956112 15.954755 15.956185 15.955461 15.956918 21.398028 21.398125 20.479239 20.479506 20.497150 20.497160 20.497150 20.497108 2.489167 2.638933 2.824361 2.532837 1.707684 1.640237 2.380347 1.971930 1.990697 1.612996 1.493041 1.666008 1.691459 1.805887 1.624622 1.481106 1.535614 1.517956 1.538681 1.577910 1.541575 1.571359 1.838378 1.574919 1.098705 1.222268 1.551252 1.248415 1.370613 1.409708 1.328223 1.353379 1.544501 1.292225 1.606429 1.413012 1.250165 1.621635 1.355891 1.548148 1.439022 1.432094 1.294927 1.338696 1.411082 1.514093 1.337247 1.496516 1.390746 1.515637 1.338486 1.438651 1.350056 1.580296 1.563550 1.786516 1.698582 1.662517 1.566894 1.600820 1.545605 1.965285 2.182360 2.246921 2.249417 2.077568 2.386155 1.609577 1.690710 2.214319 2.303139 2.044694 1.596942 2.138405 1.833693 2.715541 2.705408 1.913430 1.481133 1.356240 1.411538 1.355994 1.198315 1.190444 1.263906 1.352321 1.184287 1.208222 1.368044 1.328387 1.223341 1.348751 1.339429 1.362788 1.632805 1.593564 1.221939 1.594593 1.348670 1.252042 1.105898 1.286119 1.406626 1.237147 1.385058 1.301731 1.693757 1.391155 1.273021 1.643950 1.839748 1.591994 1.493196 1.548567 1.346003 1.389477 1.472549 1.468552 1.506475 1.420179 1.460838 1.463155 1.757355 1.579586 1.710419 1.500710 1.717228 1.628922 1.707676 1.610300 1.944779 1.642549 1.611586 1.682951 1.745011 2.049927 1.937369 1.954658 1.931350 1.831185 1.705351 1.873819 1.890580 1.993797 1.988056 2.124833 2.187166 2.261661 2.069709 1.986080 2.329209 2.302476 2.165820 1.977335 1.940644 2.093962 2.179915 2.109105 2.127549 2.040558 2.183217 2.115184 2.045756 2.223800 2.368708 2.290756 2.262857 2.158537 2.258822 2.539138 2.034713 2.207846 2.312571 2.380332 2.076355 2.360627 2.482649 2.455828 1.990946 2.305203 2.261574 2.917975 2.426410 2.537933 2.456075 2.622220 2.449445 2.646141 2.736816 2.790058 2.728373 2.561316 2.444927 2.500502 2.558086 2.472988 2.605801 2.728534 2.542040 2.614254 2.712379 2.812265 2.579913 2.688752 2.911260 2.894178 3.021776 2.924750 2.804523 2.887887 2.883041 2.962376 3.000733 2.901619 2.896851 3.046740 2.821324 2.766276 2.886128 2.907208 2.657663 2.839249 2.845219 2.776260 2.930205 2.886028 2.809314 2.746745 2.874498 2.917386 2.732296 2.906658 2.789374 2.803775 2.964389 2.836827 3.009194 2.839559 3.099444 2.927834 2.961267 3.342705 3.169275 3.114871 2.917633 3.127950 3.058022 3.160898 3.157179 3.253294 3.069230 3.304372 5.134421 4.778657 5.121717 5.362458 16.516425 16.515106 16.582791 16.572570 16.505921 16.507332 34.880093 34.918888 57.409854 57.410549 57.407190 57.395346 57.409574 57.407344 57.407942 57.407166 57.398977 57.399645 57.405207 57.400302 57.389034 57.384911 57.388961 57.395319 57.393495 57.402378 57.404020 57.388976 105.849986 105.847641 105.843978 105.839004 561.987870 562.044720 1.988100167847D+03 PT16081.200S 2017-10-12T05:26:23.000+02:00 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 O O 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 0.028585 0.018670 -0.141438 -0.252447 -0.206143 -0.422192 0.207464 -0.138640 -0.224534 -0.549360 -0.632576 0.416875 -0.580925 -0.597131 -0.787984 0.342481 0.152378 -0.401186 0.172125 -0.754103 0.762863 -0.519750 -0.222869 -0.379641 -0.750149 -0.506901 0.244856 0.267397 0.230180 0.270327 0.260806 0.259886 0.248451 0.248500 0.258173 0.265911 0.224979 0.231545 0.237583 0.254596 0.262042 0.223929 0.217617 0.228501 0.237032 0.231477 0.236297 0.235860 0.245549 0.345035 0.00000 -18.75480 -10.04324 -9.99949 -9.98528 -9.98422 -9.96405 -9.95285 -9.95212 -9.94541 -9.94373 -9.94369 -9.94119 -9.93292 -9.93113 -9.92038 -9.91929 -9.91894 -9.91739 -9.91421 -9.90541 -9.89300 -9.19697 -9.19520 -7.02261 -7.02070 -7.00912 -7.00867 -7.00746 -7.00692 -1.02424 -0.96011 -0.94664 -0.92183 -0.84201 -0.80709 -0.80093 -0.76595 -0.74382 -0.73692 -0.72459 -0.69301 -0.68006 -0.67358 -0.66202 -0.63666 -0.61273 -0.60617 -0.58456 -0.57512 -0.54927 -0.53643 -0.51597 -0.50799 -0.48482 -0.47722 -0.45901 -0.45560 -0.45116 -0.44572 -0.43601 -0.43315 -0.42428 -0.41722 -0.41544 -0.41223 -0.40467 -0.40261 -0.39318 -0.39002 -0.38086 -0.37787 -0.37345 -0.36982 -0.36727 -0.35846 -0.35230 -0.35088 -0.34641 -0.34180 -0.34029 -0.33256 -0.33057 -0.32597 -0.32059 -0.32042 -0.31619 -0.31382 -0.29576 -0.29369 -0.29054 -0.28443 -0.28197 -0.27517 -0.27254 -0.26430 -0.24352 -0.23815 -0.23011 -0.21380 -0.20631 -0.08051 -0.06615 -0.06209 -0.06115 -0.05262 -0.00808 0.02539 0.04174 0.05258 0.05923 0.06448 0.07427 0.08157 0.08749 0.09527 0.09684 0.10388 0.10984 0.11448 0.12017 0.12445 0.12729 0.13002 0.13092 0.13850 0.13897 0.14407 0.14836 0.15178 0.15545 0.15996 0.16072 0.16609 0.16640 0.16786 0.17378 0.18043 0.18314 0.18467 0.19206 0.19220 0.19514 0.20302 0.21008 0.21329 0.21903 0.22116 0.22626 0.23258 0.23341 0.23915 0.24011 0.24744 0.25683 0.26506 0.27033 0.27706 0.28058 0.28641 0.29592 0.29902 0.30091 0.30834 0.31187 0.31792 0.32394 0.32815 0.33586 0.33828 0.34366 0.34919 0.35715 0.36129 0.36697 0.37279 0.37612 0.37880 0.38436 0.39782 0.39941 0.40794 0.41677 0.42014 0.42327 0.42601 0.43851 0.44570 0.45300 0.45662 0.46524 0.47189 0.47710 0.47866 0.48966 0.49584 0.50020 0.51086 0.51164 0.51687 0.53027 0.54354 0.54966 0.56052 0.56527 0.57271 0.57984 0.58558 0.59678 0.60697 0.62103 0.63254 0.65010 0.66198 0.66651 0.68768 0.69090 0.70395 0.71053 0.72052 0.72773 0.74409 0.74822 0.76398 0.77557 0.78265 0.80518 0.81506 0.82641 0.83271 0.84642 0.85620 0.85878 0.87053 0.87416 0.89029 0.90600 0.91087 0.92644 0.93129 0.93469 0.94903 0.96629 0.97773 0.98902 0.99528 1.00594 1.02161 1.02714 1.03158 1.03993 1.04928 1.06684 1.07515 1.08058 1.09627 1.10495 1.11066 1.11407 1.12205 1.13747 1.14290 1.15504 1.16509 1.17558 1.17678 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 0.74384 1.22401 0.97497 1.00937 1.09031 0.93012 1.80259 1.78464 1.80018 0.22706 0.22891 0.22784 0.92376 0.69045 0.88691 0.92383 0.63855 0.93176 0.74384 1.22401 0.97488 1.00964 1.08885 0.93235 1.79477 1.79241 1.80028 0.22781 0.22817 0.22785 0.82245 0.79093 0.88785 0.80076 0.77086 0.93396 1.13256 0.85912 0.98008 0.85919 1.33501 1.08623 0.94084 0.41435 0.22189 0.34876 1.13241 0.85925 0.95212 0.89732 1.19239 1.06353 1.15601 0.40554 0.25564 0.35340 1.13254 0.85913 0.97660 0.85860 1.06978 1.21057 1.09515 0.33575 0.40086 0.28315 1.13237 0.85947 0.94831 0.90302 1.09768 1.27150 1.06421 0.31700 0.46880 0.37317 1.17438 0.81377 0.71609 0.61840 0.85119 0.85623 0.85688 0.02684 -0.04972 -0.04478 1.17433 0.81397 0.71465 0.65253 0.83140 0.87540 0.90412 0.01084 0.03902 0.10493 1.17428 0.81392 0.71945 0.65066 0.86437 0.85484 0.91860 0.04925 0.04737 0.14515 1.17424 0.81412 0.71620 0.67832 0.88561 0.90124 0.88878 0.13054 0.20998 0.13452 1.17427 0.81401 0.72257 0.69738 0.87926 0.90968 0.89081 0.13064 0.20625 0.18527 1.17439 0.81367 0.74839 0.48314 0.90146 0.88829 0.79066 -0.10195 -0.27256 0.18388 1.17423 0.81414 0.71959 0.65930 0.86529 0.89487 0.92600 0.11894 0.16270 0.24351 1.17423 0.81412 0.72248 0.66679 0.91578 0.88182 0.89683 0.19761 0.11997 0.17405 1.17423 0.81421 0.72206 0.73474 0.92705 0.91800 0.86803 0.22124 0.23393 0.15596 1.17436 0.81373 0.74890 0.41768 0.90023 0.89274 0.79750 -0.20585 -0.05796 0.16369 1.17469 0.81378 0.79279 0.36461 0.92162 0.86958 0.64134 0.07213 0.02485 0.16089 1.17431 0.81388 0.74774 0.52845 0.90391 0.93051 0.80679 0.04171 0.22803 0.22573 1.17466 0.81372 0.80211 0.29193 0.80212 0.83141 0.79197 0.14720 0.10262 0.06489 1.17449 0.81365 0.73046 0.87116 0.94414 0.74735 0.83185 0.25581 0.02955 0.25064 1.17438 0.81383 0.74979 0.39494 0.92046 0.86789 0.79608 -0.15391 -0.36737 0.09234 1.17447 0.81368 0.72954 0.83697 0.85823 0.83863 0.83567 0.11186 0.03520 0.21726 1.17430 0.81401 0.72177 0.59989 0.82498 0.92614 0.88024 0.04721 0.18248 0.06243 1.17443 0.81419 0.74236 0.62235 0.88885 0.94799 0.73941 0.15287 0.19851 0.07069 1.17424 0.81433 0.72307 0.70415 0.90792 0.93330 0.86559 0.20597 0.22717 0.14351 1.17437 0.81431 0.75163 0.67574 0.87519 0.77002 0.98362 0.15036 0.10949 0.19803 0.51386 0.22817 0.51240 0.21251 0.51567 0.25155 0.51506 0.24462 0.50771 0.24083 0.51034 0.23060 0.50963 0.23190 0.50955 0.24476 0.50855 0.22924 0.50399 0.23442 0.51330 0.25998 0.51336 0.25313 0.50990 0.25802 0.51324 0.22508 0.51284 0.23821 0.51705 0.26211 0.51331 0.28293 0.50978 0.27059 0.50894 0.26098 0.50978 0.26070 0.51262 0.25070 0.50994 0.24926 0.50950 0.24382 0.48892 0.16825 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 O O 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 -0.039094 -0.051681 -0.178023 -0.267600 -0.222133 -0.435525 0.180731 -0.121199 -0.237904 -0.533560 -0.610146 0.390621 -0.578566 -0.563693 -0.769454 0.354976 0.163720 -0.401053 0.177365 -0.649102 0.711577 -0.451510 -0.233462 -0.351649 -0.699257 -0.502769 0.257972 0.275084 0.232776 0.240318 0.251467 0.259063 0.258476 0.245693 0.262213 0.261584 0.226711 0.233511 0.232070 0.261680 0.248956 0.220837 0.203758 0.219625 0.230084 0.229527 0.236679 0.240798 0.246679 0.342829 0.00000 -6.24816588e-01 1.33643395e+00 -1.39555682e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5881 3.3969 -3.5472 5.1617 -178.0450 -176.9840 -174.5646 -15.6338 0.3602 -2.3663 -1.5138 -0.4528 1.9666 -15.6338 0.3602 -2.3663 -173.2492 81.5291 4.1751 -42.5772 80.9988 -124.1143 -88.3849 -10.4294 -19.4538 5.0009 -12183.0782 -3433.4115 -1232.0701 -91.3145 29.9321 -320.5141 -58.0791 -59.1565 -118.6704 -2568.3410 -2551.7081 -719.3019 -156.8056 120.7275 27.4481 0 -1995.9886582 4.285E-9 2.132E-5 -1.1254705,-0.336662,1.4621325,-11.6233215,0.2678157,-1.7592752 C01 [X(C20H24Cl2O4)] -0.6248166 1.336434 -1.3955568 @ -0.000034052 -0.000038482 -0.000014539 -0.000045162 0.000013636 0.000007084 -0.000008223 -0.000013451 0.000011479 -0.000027395 0.000027340 -0.000030728 -0.000010932 0.000020960 0.000006170 -0.000006104 0.000000747 -0.000027602 -0.000025263 -0.000016241 0.000035889 0.000038242 0.000017721 0.000025161 -0.000066199 0.000007085 0.000028991 0.000015576 0.000001834 -0.000003604 -0.000009749 -0.000004263 -0.000018028 0.000020583 0.000016915 0.000013915 -0.000013915 -0.000004826 -0.000026509 -0.000003838 -0.000000030 0.000002089 0.000004825 0.000009020 -0.000028225 -0.000026313 -0.000021540 -0.000019523 0.000017263 0.000044147 -0.000009968 0.000016156 -0.000033388 -0.000010890 0.000066212 -0.000063305 0.000027731 0.000037520 0.000057068 -0.000002295 -0.000026294 -0.000030166 -0.000015464 0.000004618 -0.000016061 -0.000004320 0.000079521 -0.000020361 0.000058012 -0.000032721 -0.000005902 -0.000063204 -0.000023624 0.000004885 -0.000012958 -0.000005459 0.000014113 0.000000043 -0.000004825 0.000004941 -0.000026736 0.000010342 -0.000001456 -0.000027991 0.000003312 0.000015393 -0.000007302 0.000005167 0.000000256 0.000002377 -0.000001903 0.000005903 0.000009579 -0.000010340 0.000010702 0.000010336 0.000004514 0.000003949 0.000014465 0.000012884 -0.000002022 0.000004216 0.000007839 0.000004268 0.000000572 0.000000865 0.000012606 0.000007165 -0.000009475 0.000006308 0.000020511 0.000009223 0.000001869 0.000006195 -0.000011152 -0.000017275 0.000018120 -0.000001158 0.000005582 0.000007983 0.000012473 0.000004012 0.000012368 0.000003436 0.000014683 0.000001000 0.000007800 0.000001458 0.000021612 -0.000015405 -0.000021570 -0.000009524 -0.000002071 -0.000011563 0.000010205 0.000015559 -0.000014618 0.000004440 0.000011354 -0.000006899 0.000000379 -0.000002861 -0.000001228 -0.000010729 0.000014799 0.000008391 -0.000003266 0.000004351 0.000008854 0.000005316 375.1175999999997 AuxInfo=1/0/N:25,15,26,13,10,14,18,11,24,23,17,16,9,8,12,22,21,20,19,7,2,1,6,3,5,4/CRV:7.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:50ClClO1OO1OCCCCCC3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s7;s10;s9;s7;s12s13;s3s11s14;s12;s4s5s9;s1s16;s20;s2s18s21;s21;s6s23;s23;s4;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s23;s24;s24;s25;s25;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000187519 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H24Cl2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 375.1175999999997 0 1 AuxInfo=1/0/N:25,15,26,13,10,14,18,11,24,23,17,16,9,8,12,22,21,20,19,7,2,1,6,3,5,4/CRV:7.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:50ClClO1OO1OCCCCCC3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s7;s10;s9;s7;s12s13;s3s11s14;s12;s4s5s9;s1s16;s20;s2s18s21;s21;s6s23;s23;s4;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s23;s24;s24;s25;s25;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25986.inp" -scrdir="/scratch/" chk=000187519-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 000187519 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 16 16 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 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 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 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 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| 0.000715 0.000119 0.082763 0.024492 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.500002e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2747.6304206162 324 744 324 105 105 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 0 375.1175999999997 AuxInfo=1/0/N:25,15,26,13,10,14,18,11,24,23,17,16,9,8,12,22,21,20,19,7,2,1,6,3,5,4/CRV:7.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:50ClClO1OO1OCCCCCC3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s7;s10;s9;s7;s12s13;s3s11s14;s12;s4s5s9;s1s16;s20;s2s18s21;s21;s6s23;s23;s4;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s23;s24;s24;s25;s25;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.659643 0.000000 8.634304 7.509032 0.000000 7.433519 9.409905 5.891088 0.000000 7.832396 9.995463 5.284147 2.328492 0.000000 4.202631 4.050818 8.897828 10.287697 10.264746 0.000000 5.385083 5.267665 3.615812 4.444140 4.834778 6.630605 0.000000 5.384452 6.603966 4.188327 3.024329 3.468764 7.468026 1.569432 0.000000 6.895183 7.853369 3.581290 2.400966 2.486450 8.848559 2.588173 1.567349 0.000000 4.532138 6.901841 5.012882 3.627110 3.473238 6.880925 2.563879 1.543485 2.600561 0.000000 6.220737 5.619246 2.441672 5.277606 5.019477 6.705715 1.573543 2.576221 2.988653 3.182581 0.000000 4.106087 4.091633 4.881478 5.475381 5.934857 5.227648 1.549612 2.563806 3.953691 2.889788 2.522851 0.000000 3.022796 6.171778 6.151609 4.631813 4.875648 5.856291 3.065432 2.525143 3.935502 1.538191 3.959392 2.571037 0.000000 7.572932 8.095606 2.442520 3.737948 2.870926 8.915563 3.050073 2.601601 1.549111 3.241598 2.580971 4.439107 4.681626 0.000000 6.442901 5.366226 3.793787 4.694378 5.557545 7.583817 1.556394 2.548423 3.092768 3.910890 2.549545 2.545370 4.344595 3.701949 0.000000 2.774003 4.651296 5.956556 5.548326 5.956812 4.794464 2.616243 2.907587 4.447891 2.545391 3.552466 1.425683 1.521010 5.067409 3.764687 0.000000 7.510926 7.043090 1.259382 4.926212 4.366895 8.177791 2.582643 2.985687 2.535496 3.754623 1.526775 3.903588 4.923485 1.524651 3.120538 4.850681 0.000000 4.600468 2.741393 5.324281 6.742666 7.260242 4.709092 2.550180 3.872138 5.129198 4.288713 3.152507 1.414713 3.849338 5.461593 2.973913 2.438455 4.601541 0.000000 7.320584 9.129166 4.862679 1.397403 1.251639 9.784242 3.933864 2.538301 1.526581 2.993354 4.397341 5.097714 4.331537 2.523617 4.473512 5.250569 3.877950 6.392457 0.000000 1.843310 4.111806 7.153256 6.850328 7.305881 3.736801 3.889308 4.318421 5.865445 3.856725 4.714240 2.436110 2.556526 6.449858 4.862097 1.419529 6.119260 2.758597 6.631555 0.000000 2.810588 2.850030 7.536905 7.955599 8.474079 3.001382 4.471829 5.275997 6.782682 5.057699 5.162549 2.923722 3.905080 7.261785 5.181570 2.533524 6.662291 2.489520 7.731389 1.423793 0.000000 4.087213 1.839625 6.641165 7.828206 8.370596 3.646095 3.854945 5.007034 6.383790 5.147558 4.425938 2.453188 4.336182 6.749037 4.309232 2.816237 5.922029 1.401854 7.543653 2.370731 1.420438 0.000000 3.124352 3.272356 9.007826 9.339095 9.873967 2.519877 6.004518 6.757785 8.283670 6.420747 6.650123 4.456047 5.134480 8.766049 6.664331 3.927961 8.161155 3.916754 9.167028 2.587580 1.532902 2.620033 0.000000 4.239047 3.336077 9.366494 10.459523 10.753611 1.468265 6.792980 7.697843 9.154255 7.305160 7.122567 5.292647 6.151387 9.407017 7.509696 4.926278 8.643818 4.568151 10.126759 3.696104 2.582139 3.249830 1.556160 0.000000 4.100573 3.438292 9.875069 9.925923 10.763460 3.880629 6.747062 7.523493 9.046365 7.398530 7.580237 5.252431 6.093591 9.681986 7.105341 4.871061 9.065230 4.569969 9.935998 3.630090 2.567009 3.280316 1.552002 2.564478 0.000000 8.172491 10.730694 7.213326 1.485260 2.738857 11.352998 5.859095 4.368320 3.780051 4.640247 6.665289 6.778208 5.533503 4.949028 6.162394 6.649525 6.268534 8.087611 2.441939 7.870896 9.071207 9.090893 10.375852 11.546948 10.953058 0.000000 5.301902 6.738944 5.078486 2.699019 3.857751 7.813123 2.177073 1.109655 2.158959 2.151463 3.514385 2.869214 2.658483 3.514552 2.665933 3.056781 3.946867 4.112752 2.767932 4.354817 5.326417 5.143389 6.748947 7.863390 7.325534 3.995381 0.000000 7.512056 7.940910 3.644180 2.501215 3.212727 9.411459 2.843897 2.174049 1.106231 3.516749 3.390694 4.291047 4.670528 2.179994 2.742869 4.983793 2.844978 5.301151 2.118622 6.364901 7.154249 6.612204 8.665225 9.582620 9.273383 3.937594 2.390699 0.000000 4.864507 6.933139 4.587818 4.394679 3.689434 6.617766 2.790851 2.197818 2.943957 1.106671 2.828010 3.123011 2.179139 3.020351 4.281234 2.908070 3.381392 4.395638 3.467679 4.127010 5.224368 5.251012 6.570247 7.238520 7.704880 5.394974 3.084380 3.951951 0.000000 5.044426 7.966550 5.628413 3.136667 2.799430 7.765034 3.527952 2.191236 2.771631 1.105337 4.110834 3.955881 2.165931 3.512218 4.727854 3.481492 4.390617 5.365363 2.553770 4.697414 5.989621 6.188806 7.279642 8.214403 8.233995 3.871295 2.551190 3.733357 1.770793 0.000000 5.767472 5.779120 3.077644 5.612593 5.029011 6.154564 2.201467 2.871807 3.426134 2.897467 1.108592 2.682966 3.617180 2.893430 3.505954 3.341865 2.146770 3.410891 4.617841 4.424857 4.980747 4.469460 6.398956 6.768413 7.509795 6.888826 3.893459 4.093048 2.218603 3.821727 0.000000 6.628803 5.016748 2.555693 6.255200 6.089876 6.490295 2.216734 3.538872 3.974501 4.184430 1.103889 2.808882 4.741588 3.506925 2.748935 4.022928 2.153810 2.908462 5.437145 4.969333 5.111672 4.142044 6.537159 6.850512 7.409894 7.678338 4.353236 4.189856 3.815673 5.166062 1.782031 0.000000 2.649172 6.607362 6.814554 5.402420 5.329009 5.563553 3.998441 3.484902 4.766564 2.180749 4.635462 3.380151 1.104514 5.330089 5.370179 2.156618 5.599849 4.524428 5.011377 2.732349 4.116488 4.789014 5.136798 6.032754 6.251452 6.135407 3.714222 5.609377 2.452702 2.550059 4.057206 5.392195 0.000000 3.090655 6.641485 6.877061 4.357053 5.027444 6.517576 3.628939 2.870035 4.226686 2.178065 4.775785 3.187968 1.109365 5.253985 4.640637 2.157263 5.642527 4.412578 4.393863 2.956155 4.302828 4.828211 5.421249 6.627600 6.163281 5.109709 2.561203 4.828936 3.083501 2.428848 4.592985 5.562174 1.763138 0.000000 8.654148 9.032691 2.564502 3.983971 2.973485 9.980535 4.024788 3.557443 2.203002 4.254319 3.507911 5.478199 5.727066 1.102708 4.405677 6.151217 2.155053 6.440069 2.810647 7.540278 8.333247 7.763296 9.844914 10.475533 10.729032 5.060906 4.336771 2.493103 4.055675 4.364585 3.886682 4.294871 6.368981 6.228753 0.000000 7.320286 8.381046 3.085386 4.070703 2.651439 8.680712 3.509214 2.911663 2.178399 2.984320 2.916616 4.661312 4.466703 1.108130 4.489864 5.040610 2.158513 5.766024 2.715712 6.377015 7.290175 6.940322 8.739128 9.316489 9.787147 5.097468 3.905729 3.086080 2.496983 3.126130 2.793849 3.902348 4.906504 5.138749 1.777962 0.000000 6.801722 4.703735 3.916244 5.790597 6.559195 7.357141 2.220006 3.529447 4.081520 4.757816 2.800983 2.813707 5.049212 4.430447 1.102721 4.187037 3.509775 2.692998 5.520089 5.076187 5.094311 3.985744 6.511338 7.212833 6.882944 7.261238 3.709421 3.725626 4.986095 5.667079 3.780403 2.543660 6.013162 5.427599 5.094096 5.206526 0.000000 7.384302 6.370394 3.285402 4.379674 5.186529 8.572437 2.210427 2.802122 2.737016 4.287990 2.803130 3.516019 5.022519 3.246005 1.104103 4.675757 2.787683 4.016236 4.113739 5.868492 6.258045 5.379744 7.752861 8.567546 8.208755 5.851334 2.988115 2.101389 4.611091 4.950307 3.844961 3.079566 6.041249 5.299636 3.716133 4.212462 1.765371 0.000000 6.250853 5.487697 4.848348 4.547046 5.832315 7.813652 2.204251 2.796719 3.500477 4.141029 3.523025 2.807148 4.338053 4.451128 1.104782 3.792657 4.118347 3.246577 4.651842 4.787736 5.134883 4.400191 6.547821 7.573445 6.799851 5.940499 2.451937 3.053588 4.747742 4.861507 4.366330 3.776536 5.421283 4.373736 5.136903 5.210802 1.786311 1.790934 0.000000 5.692658 2.783859 4.891246 7.047671 7.571250 5.421765 2.744736 4.254766 5.271400 4.934171 3.089837 2.183284 4.747533 5.466243 2.722377 3.438638 4.396822 1.092669 6.665038 3.850543 3.454560 2.147489 4.767231 5.254684 5.273688 8.465435 4.543559 5.278975 4.979228 6.007736 3.600242 2.535794 5.482424 5.307631 6.338773 5.919544 2.066309 3.659401 3.168819 0.000000 2.430718 4.351656 9.497931 9.340472 9.821893 2.738816 6.392871 6.919314 8.468767 6.370765 7.082310 4.861602 4.966253 9.004414 7.198022 4.022316 8.558961 4.612073 9.195079 2.603412 2.124199 3.462414 1.102824 2.134474 2.154046 10.256081 6.879167 8.941115 6.548959 7.112816 6.719160 7.116734 4.779807 5.174025 10.100191 8.873835 7.190612 8.265646 7.039657 5.567706 0.000000 4.681148 4.267219 10.454537 11.347556 11.657514 2.044970 7.832624 8.663879 10.146520 8.190883 8.195067 6.313479 6.953522 10.433452 8.554556 5.825326 9.713923 5.635859 11.055414 4.507723 3.500859 4.295050 2.169159 1.103071 2.810345 12.373594 8.782325 10.593692 8.144572 9.043558 7.803891 7.946901 6.737058 7.354833 11.511286 10.303239 8.275860 9.622586 8.561740 6.333191 2.383140 0.000000 5.125031 2.636858 9.242007 10.797994 11.138389 2.134170 6.874941 7.957969 9.357270 7.751255 7.129009 5.440001 6.714838 9.550136 7.420892 5.357266 8.640430 4.464458 10.450994 4.269211 2.961199 3.147452 2.213276 1.106568 2.795777 11.971954 8.143558 9.693187 7.663057 8.730508 6.891191 6.695591 6.731450 7.220984 10.582765 9.555153 6.968568 8.465612 7.528639 4.944988 3.071957 1.794164 0.000000 4.661477 4.273126 10.919543 10.923053 11.735359 4.140203 7.818772 8.558603 10.095140 8.341731 8.613043 6.306846 6.979942 10.720005 8.210108 5.834897 10.110399 5.633256 10.942840 4.515754 3.514402 4.304007 2.188850 2.768814 1.105994 11.898539 8.357492 10.351217 8.623715 9.139730 8.482028 8.432849 7.022674 7.025701 11.778216 10.777951 7.978977 9.313711 7.898505 6.325834 2.480107 2.563018 3.061697 0.000000 4.956092 2.730206 9.663542 10.143187 11.030582 4.243825 6.712983 7.666783 9.127544 7.735051 7.493203 5.291897 6.562256 9.713051 6.878605 5.206941 8.963166 4.365912 10.139786 4.132435 2.883491 3.097881 2.217206 2.878352 1.102902 11.261866 7.489205 9.253582 8.016959 8.642529 7.543163 7.183219 6.849147 6.684302 10.722871 9.917255 6.501765 7.969430 6.602513 4.867242 3.093680 3.264650 2.666825 1.788174 0.000000 3.862173 4.039585 9.917914 9.365707 10.385579 4.704138 6.584248 7.199218 8.726208 7.121133 7.611744 5.154099 5.775866 9.521810 6.871561 4.683189 9.039674 4.669872 9.515403 3.539206 2.808587 3.575951 2.198971 3.524935 1.104281 10.322905 6.851337 8.909280 7.577595 7.876152 7.606687 7.558471 6.013237 5.655715 10.553503 9.664899 6.772995 7.959262 6.412998 5.422881 2.492633 3.783631 3.838634 1.786039 1.788848 0.000000 8.380316 10.921686 7.919825 2.060531 3.803044 11.731676 6.296579 4.878698 4.459405 5.265037 7.281755 7.124994 5.947823 5.771418 6.419475 6.981716 6.983857 8.373440 3.319177 8.122135 9.281998 9.322010 10.534672 11.797743 10.966882 1.098665 4.275051 4.427609 6.138627 4.576219 7.584800 8.242096 6.606954 5.351538 5.906974 6.024815 7.504959 6.151256 6.016685 8.753213 10.414701 12.593949 12.214784 11.896382 11.268872 10.250021 0.000000 7.722051 10.818094 7.586158 2.135049 2.715190 11.044226 6.061790 4.501854 4.129782 4.395834 6.830894 6.819908 5.197348 5.206773 6.608331 6.480501 6.552863 8.189793 2.730111 7.633935 8.923455 9.095801 10.161391 11.313675 10.824222 1.102925 4.206864 4.539511 5.116998 3.456003 6.880581 7.890751 5.624996 4.766331 5.439235 5.127782 7.707447 6.426771 6.416891 8.685459 9.934940 12.089518 11.828330 11.719742 11.230982 10.208122 1.817408 0.000000 9.154453 11.528445 7.303391 2.132172 2.733984 12.187803 6.483802 5.037572 4.142990 5.359239 7.108397 7.546840 6.414728 5.078284 6.735080 7.519549 6.484826 8.843310 2.739312 8.794279 9.978229 9.921679 11.323564 12.441979 11.939604 1.102693 4.812722 4.241768 5.973554 4.581901 7.352235 8.116980 6.990647 6.095794 4.955656 5.231973 7.812683 6.267593 6.619104 9.139178 11.231266 13.297528 12.837806 12.903211 12.213810 11.341672 1.816553 1.797256 0.000000 4.193782 3.637891 7.924910 9.612318 9.525422 0.990992 5.806598 6.717396 8.040001 6.200611 5.773339 4.479637 5.323867 8.028587 6.783445 4.210164 7.235321 3.961864 9.041094 3.373047 2.703758 3.080427 2.756014 2.018785 4.169701 10.734805 7.146181 8.598010 5.872457 7.138333 5.226671 5.529982 5.123839 6.086814 9.078935 7.817412 6.543976 7.735876 7.107068 4.630454 3.133938 2.876933 2.394731 4.650088 4.401598 4.913922 11.158097 10.473728 11.525934 0.000000 C20H24Cl2O4 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 0 375.1175999999997 AuxInfo=1/0/N:25,15,26,13,10,14,18,11,24,23,17,16,9,8,12,22,21,20,19,7,2,1,6,3,5,4/CRV:7.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:50ClClO1OO1OCCCCCC3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s7;s10;s9;s7;s12s13;s3s11s14;s12;s4s5s9;s1s16;s20;s2s18s21;s21;s6s23;s23;s4;s8;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s15;s15;s18;s23;s24;s24;s25;s25;s25;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3041814 0.0960061 0.0822070 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= 18665 LenP2D= 56690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 2.34D-04 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= 308 309 309 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1995.44329703309 -1994.82636263478 0.616934398313 -1993.35448491041 1.471877724371 -1995.72385040120 -2.369365490791 -1995.94667693955 -0.222826538351 -1995.95843660836 -0.011759668811 -1995.98531622083 -0.026879612467 -1995.98804795803 -0.002731737198 -1995.98823838468 -0.000190426651 -1995.98833374665 -0.000095361974 -1995.98836745148 -0.000033704824 -1995.98837829803 -0.000010846551 -1995.98872768922 -0.000349391195 -1995.98873195278 -0.000004263557 -1995.98872169829 0.000010254493 -1995.98873916820 -0.000017469912 -1995.98873997962 -0.000000811417 -1995.98874001087 -0.000000031249 -1995.98874001277 -0.000000001905 -1995.98874001301 -0.000000000241 -1995.98874001309 -0.000000000076 -1995.98874001311 -0.000000000025 -1995.98874001 22 1.988099752808e+03 -1.018917147486e+04 3.457452561428e+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= 720000000 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= 2.30D-14 1.00D-09 XBig12= 4.04D+02 6.59D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 9.68D+01 2.55D+00. 150 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 3.84D-01 4.44D-02. 150 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 2.70D-04 8.92D-04. 101 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 2.15D-08 8.50D-06. 9 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 2.14D-12 9.27D-08. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 3.60D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 713 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.062 1.788 251.655 10.812 7.139 174.527 464.567 3.806 488.192 29.228 36.511 319.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12160.600S 2017-10-12T06:17:21.000+02:00 -100.71784 -100.71612 -18.82376 -18.77770 -18.76522 -18.75480 -10.04324 -9.99949 -9.98528 -9.98422 -9.96405 -9.95286 -9.95212 -9.94542 -9.94373 -9.94370 -9.94119 -9.93292 -9.93113 -9.92039 -9.91930 -9.91894 -9.91739 -9.91421 -9.90542 -9.89301 -9.19697 -9.19520 -7.02261 -7.02070 -7.00912 -7.00868 -7.00746 -7.00692 -1.02424 -0.96011 -0.94664 -0.92183 -0.84201 -0.80709 -0.80093 -0.76595 -0.74382 -0.73692 -0.72459 -0.69301 -0.68006 -0.67358 -0.66202 -0.63666 -0.61273 -0.60617 -0.58456 -0.57512 -0.54927 -0.53643 -0.51596 -0.50799 -0.48482 -0.47723 -0.45901 -0.45560 -0.45116 -0.44572 -0.43600 -0.43315 -0.42428 -0.41722 -0.41544 -0.41223 -0.40467 -0.40261 -0.39318 -0.39002 -0.38086 -0.37787 -0.37345 -0.36982 -0.36727 -0.35846 -0.35230 -0.35088 -0.34641 -0.34180 -0.34029 -0.33256 -0.33057 -0.32597 -0.32059 -0.32041 -0.31618 -0.31382 -0.29576 -0.29369 -0.29054 -0.28443 -0.28197 -0.27517 -0.27254 -0.26430 -0.24352 -0.23816 -0.23012 -0.21380 -0.20631 -0.08051 -0.06615 -0.06209 -0.06115 -0.05262 -0.00808 0.02540 0.04174 0.05258 0.05923 0.06448 0.07428 0.08157 0.08749 0.09527 0.09685 0.10388 0.10984 0.11448 0.12018 0.12444 0.12729 0.13002 0.13092 0.13849 0.13896 0.14407 0.14836 0.15178 0.15546 0.15996 0.16072 0.16609 0.16640 0.16785 0.17378 0.18043 0.18314 0.18467 0.19206 0.19220 0.19513 0.20302 0.21007 0.21330 0.21903 0.22116 0.22625 0.23259 0.23341 0.23916 0.24010 0.24744 0.25683 0.26506 0.27033 0.27705 0.28058 0.28638 0.29593 0.29903 0.30090 0.30835 0.31186 0.31794 0.32395 0.32814 0.33586 0.33829 0.34370 0.34917 0.35717 0.36130 0.36697 0.37280 0.37613 0.37880 0.38436 0.39781 0.39940 0.40793 0.41677 0.42019 0.42327 0.42602 0.43852 0.44571 0.45300 0.45665 0.46525 0.47191 0.47707 0.47864 0.48965 0.49585 0.50018 0.51085 0.51162 0.51687 0.53029 0.54353 0.54964 0.56050 0.56527 0.57272 0.57984 0.58557 0.59679 0.60696 0.62100 0.63252 0.65008 0.66197 0.66651 0.68766 0.69090 0.70392 0.71051 0.72052 0.72773 0.74407 0.74818 0.76399 0.77555 0.78264 0.80516 0.81506 0.82640 0.83272 0.84642 0.85620 0.85877 0.87051 0.87415 0.89028 0.90600 0.91087 0.92645 0.93128 0.93468 0.94903 0.96629 0.97772 0.98901 0.99528 1.00594 1.02160 1.02714 1.03158 1.03993 1.04924 1.06683 1.07515 1.08056 1.09625 1.10494 1.11064 1.11406 1.12204 1.13747 1.14290 1.15505 1.16509 1.17557 1.17677 1.18857 1.19187 1.22475 1.22591 1.24314 1.25400 1.28397 1.30569 1.33134 1.33832 1.37124 1.38589 1.43010 1.46767 1.49584 1.53199 1.66623 1.67432 1.69724 1.75465 5.88089 5.89100 5.90256 5.91109 5.95946 5.96804 8.85228 8.89325 22.29939 22.43819 22.48437 22.49897 22.52293 22.55127 22.57406 22.60103 22.60808 22.61376 22.63394 22.65109 22.66049 22.67360 22.68168 22.68719 22.70568 22.73660 22.76010 22.81218 41.49938 41.50313 41.53268 41.55035 217.75695 217.80937 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 O O 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 -0.039140 -0.051609 -0.178033 -0.267617 -0.222164 -0.435518 0.180656 -0.120878 -0.238503 -0.533767 -0.610041 0.390907 -0.578375 -0.563510 -0.769570 0.354618 0.163694 -0.400976 0.177538 -0.648997 0.711490 -0.451624 -0.233495 -0.351704 -0.699154 -0.502729 0.257930 0.275219 0.232853 0.240391 0.251429 0.259064 0.258446 0.245647 0.262209 0.261576 0.226754 0.233598 0.232095 0.261635 0.248943 0.220844 0.203768 0.219605 0.230064 0.229511 0.236665 0.240770 0.246658 0.342831 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 O O C C C C C C C C C C C C C C C C C C C C -0.039140 -0.051609 -0.178033 -0.267617 -0.222164 -0.092687 0.180656 0.137052 0.036716 -0.060524 -0.099548 0.390907 -0.074283 -0.039725 -0.077124 0.354618 0.163694 -0.139341 0.177538 -0.648997 0.711490 -0.451624 0.015447 0.072909 -0.019975 0.221365 0.00000 -6.64296096e-01 -1.18442419e+00 1.51010134e+00 3.14061633e+02 1.78800539e+00 2.51654885e+02 1.08123083e+01 7.13932705e+00 1.74526520e+02 -3.9324 0.0009 0.0010 0.0016 2.4576 12.7591 23.2620 26.2770 31.4602 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 23.2253 26.1877 31.1580 33.3125 60.8456 67.5963 73.7895 82.9499 88.7577 95.1074 114.1579 136.4250 162.6965 172.3088 174.7987 185.9021 190.7921 195.3228 210.0364 220.6241 227.1486 253.3804 256.8057 278.0313 292.2152 297.0589 309.2493 318.3402 329.6898 362.0426 376.8525 394.3966 403.2225 410.8858 423.1095 464.1182 472.2316 485.7655 510.5939 544.6855 551.5173 563.1772 608.4547 623.5811 652.5957 668.5302 680.5138 725.4914 727.7848 753.3663 767.5594 801.1365 815.9176 834.1561 857.5966 865.3128 885.6926 900.6377 914.7948 926.8785 932.9725 939.9538 957.8092 984.5363 985.9830 1005.0120 1015.1285 1036.0359 1063.3137 1074.3938 1087.4542 1100.4490 1107.9543 1113.1424 1131.5531 1139.6759 1141.6964 1149.2144 1150.4135 1160.9140 1182.7026 1203.1928 1223.3503 1228.5477 1239.0919 1246.3848 1251.1371 1259.1302 1279.6677 1287.7879 1295.5388 1298.1476 1308.7193 1316.8485 1328.2040 1342.4464 1343.8989 1363.3277 1366.7923 1375.5047 1391.5249 1399.4398 1405.3905 1422.2906 1431.8354 1438.7689 1448.0284 1452.1633 1457.6441 1463.8568 1470.8831 1472.6646 1476.2042 1480.4445 1485.5011 1492.7688 1538.3395 1586.4057 1635.5531 1639.1929 2972.6376 2980.5522 2982.1863 2987.7221 2992.1063 2994.6495 2997.9866 3005.7748 3006.0728 3021.2395 3043.5851 3051.4739 3054.0078 3067.1514 3077.8285 3082.8519 3083.3360 3084.1021 3093.0212 3102.3990 3108.8869 3152.4387 3165.8707 3557.3016 5.6425 4.5557 6.6721 6.6796 5.9754 4.7791 4.3944 4.4505 3.0705 1.2447 5.3247 4.1627 2.8553 2.8877 3.8722 3.1376 1.9929 1.4793 2.2988 4.2150 2.2309 4.1627 4.4557 4.2894 3.1067 3.2108 2.2309 1.8544 4.7355 3.9368 5.3998 3.4452 3.2683 4.0970 2.7116 3.6348 3.2966 4.7193 3.9851 3.7911 4.7994 3.4875 4.8230 3.4918 3.9079 5.3403 4.8930 4.1800 4.9849 4.7542 4.3909 4.2938 2.8288 2.1643 2.1432 2.9147 1.5243 2.8727 2.5041 1.4155 2.3149 2.1584 2.2433 3.4344 2.6710 2.1538 2.2010 2.0279 2.1151 2.4891 2.4640 2.7034 2.4543 1.2805 2.0208 2.5940 2.6599 1.4622 1.4645 1.4727 2.9248 1.7909 1.5814 1.8170 1.5097 3.2348 1.9958 1.5527 1.4940 1.3417 1.6996 1.4541 1.5891 1.8143 1.2968 1.7072 1.6306 1.7439 1.2593 1.8356 1.2604 1.4805 1.2067 1.1829 2.2626 1.0953 1.0837 1.0501 1.2583 1.0509 1.0672 1.0954 1.0543 1.0910 1.0655 1.0577 6.5122 8.5123 9.3854 9.4457 1.0670 1.0740 1.0692 1.0362 1.0381 1.0645 1.0624 1.0608 1.0299 1.0810 1.0928 1.0837 1.1013 1.0977 1.1001 1.1022 1.0982 1.0981 1.0988 1.0990 1.1046 1.1050 1.0911 1.0660 0.0018 0.0018 0.0038 0.0044 0.0130 0.0129 0.0141 0.0180 0.0143 0.0066 0.0409 0.0456 0.0445 0.0505 0.0697 0.0639 0.0427 0.0333 0.0597 0.1209 0.0678 0.1575 0.1731 0.1954 0.1563 0.1669 0.1257 0.1107 0.3033 0.3040 0.4518 0.3157 0.3131 0.4075 0.2860 0.4613 0.4331 0.6561 0.6121 0.6627 0.8601 0.6517 1.0520 0.8000 0.9806 1.4062 1.3351 1.2962 1.5557 1.5898 1.5242 1.6237 1.1095 0.8873 0.9287 1.2858 0.7045 1.3729 1.2347 0.7165 1.1872 1.1235 1.2125 1.9614 1.5299 1.2817 1.3363 1.2824 1.4090 1.6928 1.7168 1.9288 1.7751 0.9348 1.5244 1.9851 2.0428 1.1378 1.1419 1.1694 2.4105 1.5276 1.3944 1.6158 1.3657 2.9607 1.8406 1.4504 1.4414 1.3110 1.6807 1.4437 1.6036 1.8537 1.3478 1.8127 1.7351 1.9097 1.3861 2.0462 1.4379 1.7083 1.4042 1.4099 2.7331 1.3358 1.3388 1.3046 1.5752 1.3268 1.3604 1.3996 1.3537 1.4088 1.3853 1.3887 9.0799 12.6219 14.7922 14.9536 5.5554 5.6213 5.6025 5.4498 5.4758 5.6244 5.6261 5.6467 5.4835 5.8134 5.9643 5.9454 6.0520 6.0845 6.1398 6.1717 6.1513 6.1539 6.1933 6.2325 6.2905 6.4698 6.4434 7.9480 0.6714 1.1511 0.7303 0.3887 1.0814 2.2495 2.7946 0.3584 0.7787 0.0897 0.6616 1.2555 2.5928 4.5727 1.6855 0.9603 1.1262 1.2663 2.0619 1.5541 1.7042 3.4460 11.2326 1.6315 28.1303 17.8182 20.4997 94.6005 26.0854 0.8537 1.5143 3.9531 3.8903 2.4109 6.7537 1.2105 2.8519 1.2844 7.9525 0.9150 3.4102 0.3564 3.0597 2.1832 23.6238 3.2087 11.8620 21.5833 14.2716 5.2020 7.2085 16.5106 13.6161 0.3710 3.2931 26.4500 9.5855 1.1461 13.0637 19.5117 13.9064 11.0246 7.4737 59.1316 25.8904 6.7219 6.6334 21.5930 8.0829 0.9583 5.9127 53.8437 20.2360 0.4968 36.0192 138.0202 60.1182 0.2215 16.8801 29.8987 3.7337 8.8557 14.5675 31.3353 1.9849 11.2218 67.2112 76.9403 41.7261 9.3430 19.1240 10.1710 39.0086 2.3540 9.2714 7.9655 5.8848 5.8918 5.9337 0.7272 17.5843 7.5781 18.3966 19.8434 20.3604 28.1913 11.4089 14.1559 7.4077 11.2810 2.3856 19.8034 10.9747 8.9536 13.8115 7.8393 38.0037 32.7178 214.8484 148.0201 10.2375 6.9997 4.5521 36.4029 15.8871 1.7231 32.7492 62.5900 27.8031 13.8134 12.8744 0.1506 33.5775 9.9046 14.7807 47.0223 3.4181 43.6655 22.9926 19.5917 24.2484 12.9873 1.3551 3.9066 17 17 8 8 8 8 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 0.03 0.00 -0.08 0.00 -0.04 0.09 0.03 -0.06 -0.13 -0.16 0.15 0.11 0.11 -0.13 0.00 -0.02 0.25 0.02 0.01 -0.03 0.00 0.01 -0.03 0.00 0.01 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