Gaussian 09 GINC-KIMIK2074 CBGUSER 000256452 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 381.1501999999997 0 1 AuxInfo=1/0/N:27,26,19,17,16,14,22,23,25,20,21,8,15,12,10,7,18,13,11,9,24,1,2,6,5,4,3/E:(7,8)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:52ClClO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s4s12;s9;s10;s11;s13s14;s5s15;s16s18;s4;s4;s1s20;s2s21;s3s5s6;s6;s25;s26;s8;s8;s12;s14;s15;s16;s17;s20;s20;s21;s21;s19;s5;s22;s22;s23;s23;s25;s25;s6;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29517.inp" -scrdir="/scratch/" chk=000256452.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 000256452 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 2 2 2 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 22 22 23 23 25 25 25 26 26 26 27 27 27 22 23 24 13 20 21 18 24 40 24 25 47 8 9 12 10 28 29 11 14 11 15 16 13 30 17 17 31 18 32 19 33 34 19 39 22 35 36 23 37 38 41 42 43 44 26 45 46 27 48 49 50 51 52 1.7926 1.7927 1.219 1.4036 1.4781 1.4782 1.4326 1.4211 1.0214 1.4224 1.488 1.019 1.5128 1.4295 1.3796 1.512 1.1071 1.1066 1.4636 1.3873 1.4318 1.3803 1.3866 1.4262 1.0837 1.4157 1.3993 1.0889 1.4142 1.0944 1.4035 1.0877 1.085 1.4075 1.0862 1.5308 1.1183 1.1177 1.5309 1.118 1.1177 1.1056 1.1085 1.1056 1.1084 1.5362 1.113 1.118 1.5248 1.1095 1.1094 1.0949 1.0964 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 20 18 18 24 24 24 25 8 8 9 7 7 7 10 10 28 7 7 11 8 8 11 9 9 10 7 7 13 4 4 12 9 9 17 10 10 18 11 11 19 13 13 14 5 5 15 16 16 18 4 4 4 22 22 35 4 4 4 23 23 37 1 1 1 20 20 41 2 2 2 21 21 43 3 3 5 6 6 6 26 26 45 25 25 25 27 27 48 26 26 26 50 50 51 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 20 21 21 24 40 40 25 47 47 9 12 12 10 28 29 28 29 29 11 14 14 11 15 15 10 16 16 13 30 30 12 17 17 17 31 31 18 32 32 19 33 33 14 34 34 15 19 19 18 39 39 22 35 36 35 36 36 23 37 38 37 38 38 20 41 42 41 42 42 21 43 44 43 44 44 5 6 6 26 45 46 45 46 46 27 48 49 48 49 49 50 51 52 51 52 52 121.6879 121.8135 116.4856 125.0418 115.3693 118.815 116.8106 118.7757 113.6488 110.0908 128.2002 121.709 102.998 111.9801 112.0635 111.6824 111.7785 106.47 108.4757 119.6975 131.8268 110.0923 128.367 121.5407 108.3431 131.6066 120.0502 118.4194 120.3153 121.2634 119.8652 120.386 119.7484 119.5294 120.6167 119.8539 117.7847 121.4594 120.755 119.1226 120.9267 119.9507 120.8961 120.6307 118.4707 122.0066 116.7915 121.1895 120.3117 118.8886 120.7997 112.0825 109.6509 109.5069 109.3142 110.642 105.4269 111.8376 109.8573 109.6144 109.3532 110.5949 105.382 110.035 107.1627 107.3074 111.5124 112.0872 108.5248 109.9964 107.166 107.2922 111.523 112.0775 108.5749 123.9718 122.296 113.6575 113.447 106.9109 108.5489 110.9842 109.7157 106.985 113.1463 109.7769 108.6322 110.1641 109.6559 105.1453 112.1114 111.772 110.9271 107.6644 106.9506 107.1479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 13 13 13 21 21 21 13 13 13 20 20 20 24 24 40 40 18 18 40 40 25 25 47 47 24 24 24 47 47 47 9 9 9 12 12 12 8 8 12 12 8 8 9 9 7 7 28 28 29 29 7 7 14 14 7 7 11 11 8 8 15 15 8 8 11 11 9 9 10 10 7 7 30 30 4 4 12 12 9 9 31 31 10 10 32 32 11 11 33 33 5 5 15 15 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 6 6 6 45 45 45 46 46 46 25 25 25 48 48 48 49 49 49 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 13 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 25 25 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 12 17 12 17 22 35 36 22 35 36 23 37 38 23 37 38 15 19 15 19 3 6 3 6 3 5 3 5 26 45 46 26 45 46 10 28 29 10 28 29 11 14 11 14 13 30 13 30 11 15 11 15 11 15 10 16 10 16 17 31 17 31 9 16 9 16 18 32 18 32 19 33 19 33 4 17 4 17 14 34 14 34 13 34 13 34 5 19 5 19 18 39 18 39 16 39 16 39 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 27 48 49 27 48 49 27 48 49 50 51 52 50 51 52 50 51 52 179.3306 -0.8887 0.6905 -179.5287 -82.8116 38.781 154.0049 95.8973 -142.5102 -27.2863 -84.4523 37.1691 152.516 96.8406 -141.538 -26.1911 -7.03 174.2334 -176.7866 4.4768 2.6918 -174.2228 172.1246 -4.79 14.8573 -168.1697 157.0722 -25.9548 86.4418 -150.8851 -35.7933 -57.6652 65.0079 -179.9003 -0.0886 120.0482 -120.3817 179.8866 -59.9766 59.5935 0.041 -179.9391 -179.9361 0.0838 179.8892 0.3924 -0.1381 -179.635 0.1063 -179.9481 -120.2351 59.7106 120.5949 -59.4594 0.0283 -179.8636 -179.9949 0.1132 0.0658 -179.9667 -179.909 0.0586 -0.0868 179.8198 179.9632 -0.1302 -179.9419 -0.2851 -0.0018 179.655 179.9298 -0.0034 0.0484 -179.8848 179.8291 0.0469 -0.679 179.5388 -179.6807 -0.2523 0.1003 179.5287 -0.1562 -179.5967 179.876 0.4355 -178.4672 0.2145 1.8735 -179.4448 0.1612 -179.8921 -179.9049 0.0418 178.4487 -1.497 -0.299 179.7554 -80.6725 160.5539 38.6497 157.542 38.7685 -83.1358 41.8689 -76.9047 161.1911 -80.4657 160.7751 38.8052 157.6229 38.8638 -83.1061 42.0081 -76.7511 161.279 70.3263 -53.1847 -167.6558 -50.0672 -173.5782 71.9507 -168.0887 68.4003 -46.0708 -65.0015 55.9935 175.5078 58.2962 179.2911 -61.1945 173.5553 -65.4498 54.0646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 312 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 52 52 52 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= 24310 NPrTT= 120935 LenC2= 17138 LenP2D= 51612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.24D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00287 0.00357 0.00376 0.00412 0.00453 0.00692 0.00886 0.00895 0.00980 0.01032 0.01258 0.01326 0.01345 0.01397 0.01522 0.01589 0.01720 0.01746 0.01816 0.01908 0.01957 0.01986 0.01995 0.02015 0.02136 0.02159 0.02164 0.02178 0.02182 0.02421 0.02851 0.03435 0.03964 0.04564 0.04682 0.04805 0.04864 0.05176 0.05298 0.05395 0.05414 0.05449 0.05506 0.05529 0.05556 0.05605 0.05712 0.07095 0.08505 0.08528 0.09299 0.09525 0.09647 0.09688 0.12325 0.12882 0.13239 0.13755 0.15060 0.15692 0.15941 0.15987 0.15997 0.16000 0.16000 0.16000 0.16003 0.16006 0.16006 0.16043 0.16065 0.16120 0.16179 0.20441 0.21885 0.21943 0.21961 0.22125 0.22446 0.22470 0.22590 0.22696 0.23108 0.23287 0.23424 0.23682 0.24125 0.24636 0.24728 0.24993 0.24999 0.25128 0.25253 0.26521 0.26810 0.28901 0.29395 0.29612 0.29977 0.30113 0.30405 0.31535 0.31774 0.31814 0.32046 0.32110 0.32293 0.32511 0.32648 0.32674 0.32905 0.32911 0.32954 0.33006 0.33088 0.33097 0.33477 0.33872 0.33993 0.34158 0.34281 0.34870 0.34956 0.35061 0.35154 0.35275 0.35561 0.35681 0.35796 0.35970 0.36425 0.39204 0.40564 0.40955 0.41396 0.42054 0.42767 0.43276 0.44110 0.44288 0.44417 0.44877 0.46511 0.46820 0.47319 0.48285 0.49001 0.54228 0.91503 RFO step: Lambda=-2.19227741D-07. 1 2 3 0.00149873 0.00000217 0.00000000 0.00000055 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 3.58364 3.58286 2.39873 2.66966 2.77401 2.77291 2.68996 2.65782 1.93150 2.64166 2.78144 1.92828 2.88497 2.69747 2.64686 2.88468 2.09316 2.09335 2.77955 2.66585 2.69995 2.64930 2.66922 2.71095 2.06772 2.70967 2.66350 2.07145 2.69196 2.06312 2.66372 2.07045 2.06635 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0.00001 0.00003 -0.00005 -0.00011 -0.00023 -0.00004 -0.00016 0.00031 0.00003 0.00022 -0.00006 -0.00019 -0.00008 -0.00003 0.00007 0.00012 0.00014 0.00018 0.00020 -0.00012 -0.00001 -0.00014 -0.00003 0.00002 -0.00009 0.00009 -0.00001 0.00008 -0.00010 0.00035 0.00017 0.00015 0.00028 0.00005 0.00018 -0.00025 -0.00038 -0.00009 -0.00022 0.00035 0.00056 0.00042 0.00052 0.00073 0.00060 0.00060 0.00080 0.00067 0.00062 0.00093 0.00072 0.00053 0.00083 0.00062 0.00069 0.00100 0.00079 -0.00039 -0.00059 -0.00046 -0.00024 -0.00044 -0.00031 -0.00018 -0.00038 -0.00024 0.00056 0.00058 0.00058 0.00071 0.00072 0.00073 0.00071 0.00072 0.00073 3.58405 3.58334 2.39870 2.66969 2.77395 2.77302 2.69010 2.65782 1.93148 2.64166 2.78153 1.92826 2.88496 2.69751 2.64688 2.88469 2.09318 2.09334 2.77958 2.66583 2.70001 2.64929 2.66918 2.71105 2.06766 2.70957 2.66353 2.07146 2.69197 2.06311 2.66377 2.07046 2.06637 2.69285 2.07573 2.90373 2.09709 2.08346 2.90297 2.09718 2.08361 2.08147 2.07702 2.08154 2.07708 2.92531 2.09382 2.08519 2.91718 2.09052 2.09446 2.09118 2.09252 2.08791 2.11302 2.11438 2.05570 2.23621 2.00078 2.04606 2.11028 2.10540 2.06328 1.91518 2.24561 2.12239 1.79795 1.95462 1.95577 1.94935 1.94927 1.85929 1.89898 2.07518 2.30903 1.91505 2.23877 2.12937 1.89762 2.30128 2.08429 2.09553 2.07663 2.11101 2.11519 2.11263 2.05536 2.09390 2.11042 2.07886 2.06465 2.13771 2.08082 2.07973 2.11421 2.08924 2.12398 2.10063 2.05857 2.14944 2.03968 2.09407 2.11427 2.08533 2.08359 2.00006 1.92362 1.89765 1.88249 1.90853 1.84520 2.00100 1.92360 1.89675 1.88119 1.91060 1.84428 1.93028 1.83446 1.83285 1.94914 1.96975 1.93905 1.93105 1.83477 1.83200 1.94903 1.97037 1.93827 2.16932 2.13494 1.97888 1.98688 1.89531 1.85763 1.91879 1.91330 1.88879 1.98383 1.89457 1.88172 1.92336 1.91221 1.86391 1.94376 1.94124 1.93948 1.88701 1.87093 1.87838 3.10973 -0.03136 -0.01772 3.12437 -1.35306 0.77394 2.78893 1.77486 -2.38133 -0.36634 -1.37117 0.75478 2.76816 1.78411 -2.37312 -0.35974 -0.00350 3.13908 -3.12646 0.01613 -0.02161 3.12912 3.10094 -0.03153 0.02892 -3.12160 3.07016 -0.08036 1.70023 -2.43933 -0.40942 -1.34337 0.80025 2.83016 0.00203 2.09924 -2.09566 -3.14077 -1.04356 1.04473 -0.00112 -3.13959 3.14159 0.00311 3.13516 -0.00173 -0.00777 3.13852 -0.00226 3.13566 -2.10309 1.03483 2.09989 -1.04537 -0.00037 -3.13832 3.13754 -0.00042 0.00391 -3.14137 -3.13369 0.00422 0.00171 3.14018 -3.13649 0.00199 -3.13886 -0.00046 -0.00135 3.13706 3.13660 -0.00377 -0.00103 -3.14141 -3.13582 0.00530 0.00098 -3.14109 -3.14040 -0.00291 0.00167 3.13917 -0.00631 3.13929 3.13890 0.00131 -3.14078 -0.00021 0.00390 -3.13872 -0.00049 -3.14144 3.13990 -0.00105 -3.14142 -0.00047 0.00113 -3.14110 -1.19871 3.04804 0.84870 2.93521 0.89877 -1.30057 0.93660 -1.09984 2.98400 -1.18949 3.05645 0.85776 2.94479 0.90755 -1.29115 0.94688 -1.09036 2.99413 1.10010 -1.04677 -3.05980 -1.03061 3.10570 1.09267 -3.10485 1.03146 -0.98157 -1.09096 1.01523 3.10759 1.04005 -3.13694 -1.04458 3.08599 -1.09099 1.00137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000021 0.006102 0.001499 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.531451e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 20 21 21 21 22 22 23 23 25 25 25 26 26 26 27 27 27 22 23 24 13 20 21 18 24 40 24 25 47 8 9 12 10 28 29 11 14 11 15 16 13 30 17 17 31 18 32 19 33 34 19 39 22 35 36 23 37 38 41 42 43 44 26 45 46 27 48 49 50 51 52 1.8964 1.896 1.2694 1.4127 1.4679 1.4674 1.4235 1.4065 1.0221 1.3979 1.4719 1.0204 1.5267 1.4274 1.4007 1.5265 1.1077 1.1078 1.4709 1.4107 1.4288 1.402 1.4125 1.4346 1.0942 1.4339 1.4095 1.0962 1.4245 1.0918 1.4096 1.0956 1.0935 1.425 1.0984 1.5367 1.1097 1.1025 1.5363 1.1098 1.1026 1.1015 1.0991 1.1015 1.0992 1.548 1.108 1.1034 1.5437 1.1063 1.1083 1.1066 1.1073 1.1049 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 13 13 20 18 18 24 24 24 25 8 8 9 7 7 7 10 10 28 7 7 11 8 8 11 9 9 10 7 7 13 4 4 12 9 9 17 10 10 18 11 11 19 13 13 14 5 5 15 16 16 18 4 4 4 22 22 35 4 4 4 23 23 37 1 1 1 20 20 41 2 2 2 21 21 43 3 3 5 6 6 6 26 26 45 25 25 25 27 27 48 26 26 26 50 50 51 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 20 21 21 24 40 40 25 47 47 9 12 12 10 28 29 28 29 29 11 14 14 11 15 15 10 16 16 13 30 30 12 17 17 17 31 31 18 32 32 19 33 33 14 34 34 15 19 19 18 39 39 22 35 36 35 36 36 23 37 38 37 38 38 20 41 42 41 42 42 21 43 44 43 44 44 5 6 6 26 45 46 45 46 46 27 48 49 48 49 49 50 51 52 51 52 52 121.0795 121.1257 117.7902 128.1309 114.6402 117.2216 120.9163 120.6169 118.2262 109.7321 128.6655 121.6023 103.0134 111.992 112.0569 111.6955 111.6806 106.5291 108.8035 118.8993 132.2969 109.725 128.2701 122.0045 108.7258 131.8542 119.4197 120.0696 118.9873 120.9425 121.1717 121.0684 117.7599 119.9711 120.921 119.1076 118.2972 122.4825 119.2201 119.1595 121.1395 119.701 121.696 120.3633 117.9403 123.1533 116.869 119.9777 121.1414 119.4793 119.3793 114.5819 110.2235 108.7258 107.8696 109.3476 105.7221 114.6332 110.2171 108.679 107.7867 109.4732 105.6749 110.5913 105.115 105.0214 111.687 112.8438 111.0968 110.6386 105.1364 104.9723 111.6783 112.8757 111.0524 124.2923 122.324 113.3815 113.8353 108.6047 106.4248 109.9348 109.6282 108.2222 113.664 108.549 107.8221 110.1933 109.5612 106.7981 111.371 111.225 111.1229 108.1161 107.1971 107.6237 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 21 21 13 13 13 21 21 21 13 13 13 20 20 20 24 24 40 40 18 18 40 40 25 25 47 47 24 24 24 47 47 47 9 9 9 12 12 12 8 8 12 12 8 8 9 9 7 7 28 28 29 29 7 7 14 14 7 7 11 11 8 8 15 15 8 8 11 11 9 9 10 10 7 7 30 30 4 4 12 12 9 9 31 31 10 10 32 32 11 11 33 33 5 5 15 15 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 6 6 6 45 45 45 46 46 46 25 25 25 48 48 48 49 49 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 13 13 13 13 20 20 20 20 20 20 21 21 21 21 21 21 18 18 18 18 24 24 24 24 24 24 24 24 25 25 25 25 25 25 8 8 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 12 17 12 17 22 35 36 22 35 36 23 37 38 23 37 38 15 19 15 19 3 6 3 6 3 5 3 5 26 45 46 26 45 46 10 28 29 10 28 29 11 14 11 14 13 30 13 30 11 15 11 15 11 15 10 16 10 16 17 31 17 31 9 16 9 16 18 32 18 32 19 33 19 33 4 17 4 17 14 34 14 34 13 34 13 34 5 19 5 19 18 39 18 39 16 39 16 39 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 27 48 49 27 48 49 27 48 49 50 51 52 50 51 52 50 51 178.1295 -1.8407 -1.0695 178.9603 -77.5008 44.378 159.8326 101.7241 -136.3971 -20.9425 -78.5423 43.2597 158.6275 102.2332 -135.9648 -20.597 -0.052 179.9951 -179.0384 1.0087 -1.3726 179.1529 177.5913 -1.8832 1.5781 -178.9356 175.8431 -4.6706 97.5826 -139.5968 -23.2875 -76.8163 46.0044 162.3136 0.1158 120.2835 -120.0668 -179.9506 -59.7829 59.8668 -0.0594 -179.8781 180.0015 0.1827 179.6303 -0.0973 -0.4431 179.8293 -0.133 179.661 -120.5044 59.2897 120.3079 -59.8981 -0.0279 -179.8275 179.7575 -0.0421 0.219 -179.9877 -179.5491 0.2443 0.1041 179.9328 -179.7052 0.1234 -179.8613 -0.0278 -0.0899 179.7436 179.7245 -0.2114 -0.0576 -179.9935 -179.6761 0.2951 0.0461 -179.9827 -179.925 -0.1663 0.1037 179.8625 -0.3625 179.873 179.8404 0.076 -179.9577 -0.0063 0.2032 -179.8453 -0.0365 -180.0074 179.9003 -0.0705 -179.9759 -0.005 0.0697 -179.9595 -68.7007 174.6079 48.6025 168.1454 51.4541 -74.5513 53.629 -63.0623 170.9323 -68.1887 175.0688 49.1048 168.6934 51.9509 -74.0131 54.2123 -62.5301 171.5058 63.0536 -59.9419 -175.2875 -59.0359 177.9686 62.623 -177.8848 59.1198 -56.2259 -62.5399 58.1357 178.0187 59.5496 -179.7749 -59.8918 176.7738 -62.5507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 381.1501999999997 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0.00561 -0.00023 -0.00006 -0.00105 -0.00328 0.00517 0.00406 -0.00616 0.01330 -0.00231 -0.00129 0.01300 0.01103 0.00320 -0.03901 -0.02372 0.07648 0.18896 0.23918 -0.04822 -0.51792 -0.12163 0.09826 -0.09875 -0.28695 -0.20916 0.00100 0.03960 0.02064 -0.06881 0.06367 0.02827 0.14531 -0.45263 0.37084 -0.24407 0.15926 0.73263 -0.34413 0.44364 0.15715 0.19969 -0.24897 -0.27092 0.35516 0.01164 -0.42635 -0.36542 -0.69625 0.28829 -0.70109 -0.56687 -0.88161 -0.29285 0.31067 -0.64152 0.06239 0.24506 0.06072 -0.04545 -0.12757 -0.12332 -0.15419 0.02468 -0.14233 -0.06409 0.00981 0.01775 0.07089 0.08036 0.10913 -0.16801 -0.03732 0.51461 -0.41152 -0.26150 0.43199 0.08394 0.38254 -0.40188 -0.10207 -0.40607 -0.09971 -0.08020 -0.32057 -0.48508 0.22282 0.42363 0.09648 -0.44156 0.12398 0.54103 0.06907 -0.15360 0.19281 -0.01888 0.00510 -0.09422 -0.20109 -0.31955 0.49330 0.67622 -0.12741 0.22146 0.04224 -0.05225 0.47287 -0.11586 0.05655 0.15185 0.16596 0.07933 0.03615 0.18597 0.39394 0.28701 0.12639 -0.19711 0.20716 0.14878 -0.32157 -0.39197 -0.05726 -0.28607 0.38298 -0.32725 0.02995 0.13252 0.14617 0.06913 -0.01937 -0.49457 0.18562 0.16844 -0.02606 0.09101 0.04681 -0.06983 -0.06772 -0.01263 -0.02949 -0.23163 0.08756 -0.02938 0.26310 -0.33278 0.11593 -0.16053 0.14140 -0.32006 -0.26395 -0.23676 -0.83441 0.31755 0.07726 0.19364 0.36077 0.22051 0.61028 -0.05041 0.20027 0.11226 -0.15289 0.03925 -0.02226 -0.13375 -0.27177 -0.02015 -0.32832 0.61599 0.19566 -0.06417 -1.58541 0.17245 1.26268 -1.18938 -0.45303 0.74049 0.67157 0.19956 0.32075 0.07262 -0.09405 -0.07496 -0.03532 -0.03075 -0.07210 -0.03775 -0.24094 0.30843 0.13698 0.00917 0.41621 0.04040 0.13678 0.02634 -0.07906 -0.05815 0.28040 0.02920 -0.16613 -0.14252 -0.18057 -0.01451 0.10006 0.00044 -0.00007 -0.00005 0.00039 -0.00014 -0.00087 -0.00005 -0.00011 -0.01509 -0.01418 -0.00027 0.00067 -0.00126 -0.11341 0.00057 -0.00031 0.00727 0.07563 -0.00706 0.00202 -0.00063 0.08678 0.00352 -0.00036 0.00159 -0.00019 -0.00048 0.00216 0.00126 0.00529 -0.02215 -0.00006 0.00390 -0.00003 -0.00003 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 52 H 1S 2S 1 3.4436 1.5621 -2.0027 4.2789 -153.2108 -163.9164 -180.1289 1.0166 -7.2852 -12.6276 12.5413 1.8356 -14.3769 1.0166 -7.2852 -12.6276 782.6497 74.2493 -23.6972 112.3601 116.1374 -109.9405 111.2558 18.5865 -14.6397 35.1884 -28037.8849 -2450.2062 -1027.3496 -824.8898 497.2475 -420.9654 -74.3651 344.5689 3.2182 -5181.8100 -5219.3211 -572.4793 -359.9653 -3.4842 -107.0135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.1501999999997 AuxInfo=1/0/N:27,26,19,17,16,14,22,23,25,20,21,8,15,12,10,7,18,13,11,9,24,1,2,6,5,4,3/E:(7,8)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:52ClClO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s4s12;s9;s10;s11;s13s14;s5s15;s16s18;s4;s4;s1s20;s2s21;s3s5s6;s6;s25;s26;s8;s8;s12;s14;s15;s16;s17;s20;s20;s21;s21;s19;s5;s22;s22;s23;s23;s25;s25;s6;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969591 0.0431211 0.0412523 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= 294 295 295 295 296 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 24310 NPrTT= 120935 LenC2= 16979 LenP2D= 51112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.36D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 296 297 297 297 298 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1972.80899899609 -1972.81700996884 -0.008010972755 -1973.13296700457 -0.315957035724 -1972.95861587496 0.174351129610 -1973.27061183786 -0.311995962899 -1973.28694586979 -0.016334031934 -1973.28856399275 -0.001618122962 -1973.28882781270 -0.000263819951 -1973.28884928973 -0.000021477026 -1973.28885586745 -0.000006577725 -1973.28879993981 0.000055927642 -1973.28881571808 -0.000015778271 -1973.28881383321 0.000001884873 -1973.28881600206 -0.000002168847 -1973.28881605683 -0.000000054770 -1973.28881605800 -0.000000001177 -1973.28881605810 -0.000000000097 -1973.28881605816 -0.000000000063 -1973.28881606 18 1.966277887878e+03 -9.699049582227e+03 3.228779414269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 402653184 MDV= 402421683 LenX= 402421683 LenY= 402308346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35479842e+00 6.14582434e-01 -7.87908473e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020668086 -0.010520719 0.030015247 -0.029585660 -0.006092992 -0.022525703 -0.021650301 -0.051037220 0.033452261 -0.017864423 -0.004845741 0.002852533 0.000533547 -0.005598328 0.006848310 -0.005613257 -0.013109133 -0.000223047 0.009532901 0.004353296 -0.001640545 0.001065595 -0.004013281 0.002788554 0.012372058 -0.009615822 0.006335543 -0.010470494 0.006019647 -0.004010824 -0.009465540 -0.014894967 0.008253503 -0.006061702 0.002501425 -0.001730100 -0.012551364 -0.008285087 0.003871591 -0.004655693 0.008016923 -0.005308433 0.006364091 -0.009038731 0.005464670 0.004988807 0.010533869 -0.005665281 -0.000119521 0.004338667 -0.002666346 0.021511033 -0.001343549 -0.000692263 -0.004912690 0.002695583 -0.001873348 0.005995351 -0.003026821 -0.009665322 0.005319066 0.006596004 0.007361578 0.015017464 0.020432707 -0.022482803 0.028994498 -0.006006572 0.016293884 0.026066633 0.057330859 -0.033312973 -0.002681625 0.004099145 0.013614424 -0.002338469 -0.008969201 0.002477041 0.003839404 -0.002532410 -0.004576396 0.000062778 -0.000338447 0.000496670 0.000140236 -0.000858373 -0.000044570 -0.000151974 -0.005587729 0.002222333 -0.000159546 0.004299323 -0.002526177 -0.000040739 0.003443431 -0.002207742 -0.001764499 0.004561953 -0.002714390 -0.003613249 0.003286934 -0.001177252 -0.001565742 -0.002754540 0.006156086 0.007017087 0.005826645 0.002947525 -0.004220249 0.000780518 -0.005250562 0.008017553 -0.000676786 -0.005212192 0.005980781 0.004414268 -0.002503850 0.001687793 -0.000832015 0.000423135 -0.000032697 -0.001779402 0.000276818 -0.002656222 -0.003405763 -0.003898213 -0.001116039 0.001317815 -0.000121807 -0.002998833 0.001496769 0.004588391 -0.001113682 -0.003302306 -0.002002606 0.000755702 0.007218337 -0.008127523 -0.000587922 0.006163672 -0.002270809 -0.000152970 0.001869249 0.001819512 0.001003820 0.001585011 0.000618506 -0.003757993 0.005822541 -0.004433220 0.005096537 0.002494504 0.003728334 0.001208440 -0.003033165 -0.004042155 0.057330859 0.010963603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1973.31048639371 -1973.31050419193 -0.000017798227 -1973.31050390630 0.000000285633 -1973.31050428121 -0.000000374913 -1973.31050429577 -0.000000014555 -1973.31050430030 -0.000000004534 -1973.31050430051 -0.000000000208 -1973.31050430044 0.000000000065 -1973.31050430040 0.000000000043 -1973.31050430 9 1.965378065132e+03 -9.650976488444e+03 3.205294287273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 402653184 MDV= 402421683 LenX= 402421683 LenY= 402308346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.688211 -100.688153 -18.726092 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-0.214500 -0.211866 -0.207983 -0.192183 -0.154320 -0.046983 -0.040465 -0.031176 -0.030285 -0.020192 0.000536 0.026029 0.030955 0.069990 0.076228 0.081966 0.085480 0.094424 0.095770 0.099110 0.101536 0.102928 0.107178 0.108169 0.111833 0.113626 0.117413 0.122312 0.127263 0.135773 0.142644 0.144448 0.148265 0.150353 0.155899 0.157249 0.163181 0.172056 0.175579 0.177834 0.178229 0.183528 0.189380 0.195772 0.198379 0.200706 0.203228 0.215202 0.216848 0.220019 0.227181 0.234443 0.236484 0.239696 0.245320 0.251341 0.258771 0.259794 0.267159 0.272923 0.274448 0.279893 0.282020 0.283459 0.285318 0.289917 0.293361 0.301255 0.304779 0.308947 0.312497 0.317387 0.320593 0.326111 0.327444 0.336891 0.339414 0.341148 0.346084 0.350901 0.355185 0.356680 0.360902 0.362598 0.376074 0.380103 0.382923 0.388583 0.390173 0.400652 0.408492 0.412973 0.414993 0.418270 0.424821 0.426578 0.433312 0.436485 0.439763 0.443160 0.449778 0.458914 0.463169 0.472116 0.479042 0.483350 0.499115 0.510247 0.512993 0.517534 0.524500 0.532248 0.535515 0.541696 0.554785 0.559994 0.569534 0.576065 0.590796 0.602931 0.609200 0.621492 0.624116 0.628044 0.648864 0.658039 0.666091 0.676533 0.683800 0.697168 0.707614 0.717610 0.724684 0.740783 0.745871 0.757803 0.760820 0.773863 0.782973 0.785987 0.799026 0.806354 0.813158 0.836099 0.844667 0.870428 0.876966 0.891944 0.893671 0.907861 0.912568 0.919237 0.933814 0.939171 0.943825 0.956900 0.963636 0.970969 0.976635 0.988153 1.007097 1.018208 1.027196 1.035955 1.048716 1.061871 1.083120 1.099706 1.100354 1.106156 1.110319 1.117085 1.119766 1.130078 1.131708 1.136716 1.144796 1.160735 1.164827 1.170968 1.176555 1.188992 1.205585 1.212445 1.242136 1.248411 1.254709 1.297922 1.308874 1.362870 1.405385 1.431127 1.433084 1.443632 1.480931 1.485882 1.513237 1.581401 1.725709 5.905243 5.905371 5.912309 5.921297 5.939442 5.939917 8.634268 8.689231 22.290936 22.398379 22.466736 22.475351 22.485221 22.498635 22.555817 22.584184 22.593736 22.602892 22.613361 22.621496 22.641482 22.646748 22.660270 22.692508 22.741484 22.753662 22.787295 22.813542 22.842168 31.473945 31.520313 31.563018 41.561619 217.504560 217.565457 137.017146 137.017147 29.117772 22.045078 22.046974 22.046304 15.960234 15.957744 15.957782 15.958053 15.958136 15.957239 15.957146 15.959233 15.952749 15.952775 15.954877 15.955490 15.954344 15.954580 15.954594 15.952448 15.953028 15.952022 15.958605 15.957953 15.952763 21.398294 21.398295 20.479929 20.479923 20.497059 20.497071 20.497715 20.497726 2.323248 1.783667 2.193239 1.935720 1.483973 2.251547 2.214202 1.805452 1.591399 1.475352 1.989170 1.708057 1.674882 1.820830 1.767490 1.591726 1.590756 1.578877 1.743057 1.653624 1.412652 1.493019 1.452815 1.511028 1.506223 1.450957 1.299093 1.200453 1.246986 1.421600 1.191856 1.290812 1.164014 1.323055 1.179034 1.295905 1.237250 1.117876 1.230491 1.325310 1.275348 1.395460 1.331269 1.323709 1.377529 1.449009 1.290626 1.521799 2.027745 1.700946 1.331180 1.484211 1.244419 1.361392 1.511860 1.215160 1.256758 1.100957 1.463684 1.492790 1.375286 2.120060 2.320913 2.304399 2.311940 1.637425 1.178495 1.840381 1.398615 2.244342 1.585046 1.581354 1.554211 1.666564 1.934061 2.381709 1.630211 1.949075 1.312697 1.896845 1.413817 1.349545 1.429349 1.499093 1.360797 1.284330 1.156895 1.098362 1.358631 1.151329 1.054312 1.242149 1.265798 1.224931 1.264531 1.493424 1.463639 1.165205 1.178669 1.703439 1.465229 1.142642 1.214420 1.413431 1.330573 1.376218 1.168383 1.551413 1.287559 1.476293 1.335610 1.391379 1.134221 1.439866 1.434943 1.557982 1.146313 1.690472 1.587948 1.414436 1.437840 1.502486 1.464547 1.589456 1.519916 1.408245 1.595988 1.385047 1.334179 1.462777 1.515584 1.423407 1.442474 1.333552 1.491529 1.410955 1.849487 1.385576 1.486111 1.719155 1.589672 1.708342 1.567112 2.263750 2.076524 1.261670 1.656004 1.770542 2.214025 1.692948 1.771203 2.064979 1.955455 2.239411 2.256340 1.989968 2.157499 2.027050 1.569634 2.291053 1.832669 1.825474 2.057888 2.415774 1.951313 2.195236 1.877616 2.473582 2.161729 2.087138 1.878184 2.041423 2.396752 2.018010 2.893747 2.243123 1.841288 1.810771 1.683505 2.004322 1.901353 2.238043 1.851039 2.599620 2.267038 2.253188 2.956702 2.300044 2.932436 3.075095 2.440812 3.099501 2.561755 2.469045 2.335046 2.362520 2.951056 2.844794 2.309796 2.425900 3.147049 2.752590 2.581293 3.113413 2.698518 2.623107 2.721256 2.625186 2.524207 2.959372 2.393543 2.518112 3.073351 2.838293 2.911650 2.970080 2.786218 3.001101 2.870678 2.838002 2.980463 3.000237 2.947881 2.885123 2.982060 2.975922 2.899591 2.913855 2.926810 2.639726 2.834900 2.772102 3.037039 2.567708 2.631696 2.631066 2.696292 2.714631 2.811327 2.709152 2.685380 2.854872 2.741404 2.777646 2.850210 2.926641 2.787356 2.835513 2.794496 2.755724 2.751634 2.873566 3.064029 2.850290 2.869284 2.976663 2.955205 3.233240 3.039581 3.185527 3.043548 3.018557 3.218965 3.400429 4.154846 4.987639 16.521815 16.521549 16.551889 16.563919 16.539302 16.517488 34.749515 34.773008 57.411157 57.394605 57.408085 57.408783 57.407232 57.412875 57.413171 57.379785 57.407958 57.396967 57.398834 57.387164 57.411685 57.374658 57.412075 57.390924 57.394203 57.395551 57.407455 57.388161 57.384138 80.072380 80.073172 80.070445 105.846030 561.679131 561.745783 1.965378065132D+03 PT9085.100S 2018-02-24T06:02:28.000+01:00 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S|52 H 1S|2S 0.74381 1.22407 0.97361 1.01225 1.08033 0.92097 1.79667 1.79977 1.79228 0.22793 0.22757 0.22815 0.84499 0.88508 0.79066 0.83580 0.89950 0.73419 0.74381 1.22407 0.97362 1.01224 1.08040 0.92100 1.78852 1.80266 1.79753 0.22839 0.22741 0.22785 0.74361 0.92103 0.85600 0.65233 0.96734 0.84947 1.13240 0.85929 0.96696 0.83755 1.27139 1.07820 1.07832 0.40232 0.28609 0.34648 1.15908 0.83119 0.80334 0.73517 0.93553 1.01114 1.14840 0.03287 0.17783 0.33285 1.15912 0.83118 0.81672 0.75873 0.96005 1.02819 1.13141 0.18212 0.24117 0.40961 1.15924 0.83109 0.82683 0.73730 0.93015 1.06388 1.09037 0.10800 0.31939 0.33175 1.17437 0.81364 0.75354 0.42735 0.92511 0.87292 0.79713 -0.09760 -0.08222 0.10429 1.17418 0.81412 0.72028 0.68647 0.86931 0.91821 0.92604 0.19202 0.18784 0.22691 1.17427 0.81373 0.75016 0.42987 0.91793 0.88581 0.83799 -0.05245 -0.06969 0.11452 1.17436 0.81366 0.75248 0.42740 0.93798 0.86156 0.79867 -0.13973 -0.06571 0.11354 1.17430 0.81371 0.75245 0.43308 0.91268 0.89332 0.82711 -0.05999 -0.06257 0.11937 1.17421 0.81391 0.73729 0.58234 0.92045 0.90538 0.84941 0.14821 0.23536 0.26406 1.17438 0.81403 0.76639 0.29125 0.84169 0.90135 0.83698 -0.10961 -0.10081 0.06953 1.17432 0.81396 0.74682 0.55539 0.92665 0.89953 0.81326 0.09337 0.19745 0.22371 1.17425 0.81390 0.74107 0.61775 0.93399 0.90076 0.82884 0.09065 0.23752 0.23464 1.17431 0.81401 0.74730 0.53689 0.92174 0.90110 0.82031 0.09254 0.17293 0.22412 1.17426 0.81407 0.74331 0.52755 0.93454 0.88272 0.83995 0.12329 0.14470 0.22694 1.17438 0.81403 0.76519 0.30072 0.80179 0.92210 0.85204 -0.09533 -0.12923 0.08503 1.17429 0.81408 0.74379 0.54942 0.92712 0.88587 0.83415 0.19300 0.16311 0.23121 1.17432 0.81424 0.73081 0.63528 0.85359 0.88266 0.89567 0.15084 0.14623 0.14760 1.17432 0.81425 0.73069 0.63601 0.96391 0.79390 0.87442 0.28899 0.03308 0.12190 1.17437 0.81413 0.73362 0.75719 0.90230 0.90568 0.82142 0.21963 0.13424 0.12575 1.17438 0.81412 0.73364 0.75767 0.80353 0.93689 0.88867 0.11567 0.17709 0.18612 1.17445 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-0.00001 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|51 H 1S|2S|52 H 1S|2S 0.74383 1.22405 0.97389 1.01244 1.08069 0.92753 1.79985 1.80073 1.78689 0.22806 0.22785 0.22901 0.88075 0.89310 0.71652 0.92688 0.94595 0.67118 0.74383 1.22405 0.97389 1.01244 1.08075 0.92737 1.79302 1.80253 1.79191 0.22858 0.22768 0.22866 0.79408 0.91626 0.77998 0.78882 0.98380 0.77124 1.13249 0.85923 0.96952 0.85861 1.26961 1.05037 1.06934 0.42833 0.29268 0.36990 1.15906 0.83121 0.80381 0.72727 0.93471 1.00251 1.16273 0.03287 0.16635 0.32534 1.15909 0.83120 0.81723 0.74695 0.96509 1.02757 1.13812 0.17741 0.23304 0.40659 1.15912 0.83124 0.81765 0.71003 0.94296 1.04173 1.13393 0.11534 0.26842 0.40210 1.17439 0.81367 0.75175 0.45198 0.91640 0.86856 0.79619 -0.09029 -0.07492 0.10513 1.17421 0.81412 0.71982 0.69431 0.85925 0.91589 0.92547 0.19237 0.18795 0.22556 1.17430 0.81375 0.74915 0.45090 0.90995 0.88252 0.83413 -0.05776 -0.07428 0.11079 1.17438 0.81370 0.75108 0.45173 0.92709 0.85869 0.79785 -0.13761 -0.06072 0.11397 1.17432 0.81374 0.75073 0.45693 0.90666 0.88688 0.82523 -0.06782 -0.06285 0.11743 1.17425 0.81394 0.73605 0.59541 0.91100 0.89922 0.84447 0.13540 0.23677 0.26475 1.17440 0.81407 0.76437 0.31650 0.83714 0.89625 0.83284 -0.10944 -0.09240 0.07900 1.17436 0.81399 0.74645 0.56675 0.91646 0.89235 0.80992 0.09542 0.19667 0.22495 1.17428 0.81393 0.74115 0.62095 0.92124 0.89792 0.82708 0.10563 0.23613 0.23620 1.17435 0.81404 0.74729 0.54688 0.91364 0.89233 0.81596 0.09025 0.17572 0.22482 1.17430 0.81409 0.74364 0.53748 0.92796 0.87657 0.83290 0.10891 0.14252 0.22706 1.17439 0.81408 0.76437 0.30595 0.80265 0.91653 0.84830 -0.09663 -0.12277 0.08125 1.17433 0.81410 0.74358 0.56013 0.92253 0.87593 0.83054 0.18470 0.15962 0.23117 1.17430 0.81426 0.73392 0.62045 0.86288 0.87860 0.90311 0.14991 0.12494 0.15690 1.17430 0.81426 0.73386 0.62051 0.96591 0.79802 0.88138 0.26104 0.03819 0.13040 1.17449 0.81408 0.73609 0.77111 0.93483 0.90776 0.73508 0.24221 0.14053 0.10005 1.17449 0.81408 0.73611 0.77226 0.83680 0.93191 0.80922 0.18164 0.15858 0.14204 1.17448 0.81443 0.79145 0.12130 0.85366 0.83606 0.80412 0.08615 0.09158 0.14096 1.17433 0.81428 0.73303 0.62315 0.86177 0.86654 0.90141 0.11187 0.13791 0.13511 1.17431 0.81430 0.72753 0.60029 0.90537 0.87957 0.86770 0.14991 0.13319 0.08741 1.17426 0.81441 0.72527 0.67806 0.90232 0.90547 0.89310 0.20397 0.22109 0.17129 0.50570 0.24819 0.50579 0.25020 0.51908 0.24537 0.51704 0.25005 0.50509 0.17713 0.51679 0.24790 0.51960 0.26168 0.51096 0.25456 0.51056 0.21698 0.51107 0.25315 0.51060 0.21589 0.51637 0.27212 0.50054 0.21401 0.50973 0.22957 0.50995 0.19754 0.50965 0.22908 0.51041 0.19577 0.51457 0.28027 0.50834 0.23209 0.49939 0.21723 0.51195 0.25979 0.51268 0.28594 0.51145 0.28262 0.51049 0.28364 0.51067 0.26112 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 51 52 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069191 -0.068902 -0.300082 -0.145869 -0.502284 -0.422532 0.287142 -0.708960 0.206552 0.309835 0.198755 -0.611244 0.487259 -0.437288 -0.574498 -0.395267 -0.385425 0.511868 -0.496647 -0.419265 -0.417871 -0.556230 -0.557107 0.285819 -0.359413 -0.339575 -0.689241 0.246117 0.244017 0.235549 0.232909 0.317789 0.235310 0.218716 0.234481 0.272465 0.235789 0.273509 0.211507 0.285449 0.260698 0.292507 0.261277 0.293816 0.205155 0.259570 0.283377 0.228261 0.201384 0.205931 0.205869 0.228209 0.00000 1.33410366e+00 9.58150432e-01 -6.58519020e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3910 2.4354 -1.6738 4.4979 -145.4353 -164.4438 -182.7072 8.5161 -5.0215 -14.7447 18.7602 -0.2484 -18.5118 8.5161 -5.0215 -14.7447 740.1963 74.7112 -22.0797 102.3362 144.4677 -86.3931 121.8915 19.5062 -10.1346 61.1454 -27591.7902 -2425.5828 -1168.5514 -348.1150 648.8595 -219.7181 -152.2592 345.2381 -69.2577 -5207.3651 -5385.1173 -606.4644 -459.1320 -21.4380 -41.7236 0 -1973.3105043 3.166E-9 3.17E-5 13.9477219,-0.1846882,-13.7630338,6.3315313,-3.7333524,-10.9623034 C01 [X(C21H25Cl2N3O1)] 1.3341037 0.9581504 -0.658519 @ -0.000024360 -0.000010385 0.000070161 -0.000053046 -0.000005319 -0.000066492 0.000042473 0.000099434 -0.000076385 -0.000001818 0.000033585 -0.000025255 0.000062346 0.000025986 -0.000055162 -0.000028886 0.000026787 -0.000016839 0.000009589 -0.000005387 0.000010394 -0.000007811 0.000006947 -0.000016624 -0.000009083 0.000013464 -0.000006125 0.000007082 -0.000042901 0.000021196 0.000012071 0.000033798 -0.000021185 0.000027924 -0.000037027 0.000021108 0.000004636 0.000044440 -0.000032395 0.000026996 -0.000006587 0.000005708 0.000022227 -0.000006760 -0.000009219 -0.000038760 -0.000009778 0.000015524 -0.000061721 -0.000031172 0.000022300 -0.000066193 0.000017433 0.000001848 0.000060437 -0.000002422 0.000011733 0.000001255 0.000025359 0.000057677 -0.000029527 -0.000066320 -0.000025861 0.000048397 -0.000028908 -0.000094398 0.000052954 0.000071447 0.000082427 -0.000053870 -0.000150380 0.000128835 0.000005617 -0.000014928 0.000001486 -0.000007744 0.000009288 -0.000043743 -0.000018053 -0.000005080 0.000010495 0.000002766 -0.000001305 0.000006008 -0.000002081 -0.000002996 0.000002542 0.000016066 0.000009059 -0.000009445 0.000004110 0.000009984 -0.000000615 -0.000004165 -0.000000660 0.000002770 -0.000005152 0.000007386 -0.000003278 -0.000026153 0.000002238 0.000006189 0.000008456 0.000024147 -0.000008312 0.000014229 0.000000072 -0.000007911 -0.000003282 -0.000009128 0.000008702 0.000012050 0.000004121 -0.000003598 -0.000003294 0.000005800 0.000002612 -0.000017099 -0.000003288 0.000007005 -0.000004708 0.000002493 -0.000005878 -0.000006550 0.000005291 0.000007825 -0.000006490 -0.000002840 0.000004851 -0.000015651 -0.000015451 -0.000005623 -0.000004738 -0.000001916 -0.000005339 0.000014653 0.000002369 -0.000001926 0.000023462 0.000001547 0.000016255 0.000006324 -0.000006248 0.000003048 0.000001834 -0.000008952 0.000015295 -0.000006622 -0.000002386 0.000002740 0.000012674 0.000002081 0.000003586 0.000006231 -0.000006028 -0.000008710 381.1501999999997 AuxInfo=1/0/N:27,26,19,17,16,14,22,23,25,20,21,8,15,12,10,7,18,13,11,9,24,1,2,6,5,4,3/E:(7,8)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:52ClClO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s4s12;s9;s10;s11;s13s14;s5s15;s16s18;s4;s4;s1s20;s2s21;s3s5s6;s6;s25;s26;s8;s8;s12;s14;s15;s16;s17;s20;s20;s21;s21;s19;s5;s22;s22;s23;s23;s25;s25;s6;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000256452 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H25Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.1501999999997 0 1 AuxInfo=1/0/N:27,26,19,17,16,14,22,23,25,20,21,8,15,12,10,7,18,13,11,9,24,1,2,6,5,4,3/E:(7,8)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:52ClClO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s4s12;s9;s10;s11;s13s14;s5s15;s16s18;s4;s4;s1s20;s2s21;s3s5s6;s6;s25;s26;s8;s8;s12;s14;s15;s16;s17;s20;s20;s21;s21;s19;s5;s22;s22;s23;s23;s25;s25;s6;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30413.inp" -scrdir="/scratch/" chk=000256452-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 000256452 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 3 0 2 2 2 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 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 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| 0.000210 0.000057 0.120698 0.023830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.210130e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2506.9935853613 336 772 336 107 107 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 52 52 52 1.00e+00 60 F C21H25Cl2N3O 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 0 0 381.1501999999997 AuxInfo=1/0/N:27,26,19,17,16,14,22,23,25,20,21,8,15,12,10,7,18,13,11,9,24,1,2,6,5,4,3/E:(7,8)(10,11)(22,23)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,27.1/rA:52ClClO1NNNC3CC3C3C3C3C3C3C3C3C3C3C3CCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9s10;s7;s4s12;s9;s10;s11;s13s14;s5s15;s16s18;s4;s4;s1s20;s2s21;s3s5s6;s6;s25;s26;s8;s8;s12;s14;s15;s16;s17;s20;s20;s21;s21;s19;s5;s22;s22;s23;s23;s25;s25;s6;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969591 0.0431211 0.0412523 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= 24310 NPrTT= 120935 LenC2= 16979 LenP2D= 51112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.36D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 295 296 297 297 298 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1972.83958895931 -1972.77717564401 0.062413315306 -1973.13104039456 -0.353864750552 -1972.99849531842 0.132545076139 -1973.27247015390 -0.273974835479 -1973.30828913485 -0.035818980956 -1973.30948139068 -0.001192255831 -1973.31010669506 -0.000625304372 -1973.31015600780 -0.000049312744 -1973.31016225790 -0.000006250105 -1973.31041551456 -0.000253256655 -1973.31043165761 -0.000016143047 -1973.31042682432 0.000004833291 -1973.31043230441 -0.000005480096 -1973.31043252117 -0.000000216761 -1973.31043252412 -0.000000002947 -1973.31043252428 -0.000000000159 -1973.31043252431 -0.000000000030 -1973.31043252 18 1.965378492090e+03 -9.650977381103e+03 3.205294871127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361930 IEndB= 361930 NGot= 402653184 MDV= 402421127 LenX= 402421127 LenY= 402307790 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652324 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= 580000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 1.19D+03 2.65D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 2.44D+02 2.90D+00. 156 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 6.68D-01 5.00D-02. 156 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 5.95D-04 1.17D-03. 102 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 7.47D-08 1.68D-05. 13 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 6.33D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 3.42D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 741 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 527.643 9.494 223.315 -6.326 41.753 197.950 807.562 34.871 419.121 -16.914 134.688 378.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9121.300S 2018-02-24T06:40:42.000+01:00 -100.68822 -100.68808 -18.72609 -14.03703 -14.02593 -14.02314 -10.02662 -9.96013 -9.96010 -9.94959 -9.94952 -9.94851 -9.94824 -9.93069 -9.90659 -9.90300 -9.90273 -9.90159 -9.90109 -9.90046 -9.89884 -9.89861 -9.89824 -9.89615 -9.89599 -9.88998 -9.88899 -9.16690 -9.16677 -6.99250 -6.99237 -6.97925 -6.97911 -6.97885 -6.97871 -0.95616 -0.87677 -0.86255 -0.83691 -0.79753 -0.77477 -0.76880 -0.75409 -0.72107 -0.70455 -0.69770 -0.68731 -0.66788 -0.66381 -0.63946 -0.62077 -0.61972 -0.58964 -0.57750 -0.56181 -0.54886 -0.54059 -0.52593 -0.52214 -0.50697 -0.50121 -0.47500 -0.46609 -0.46027 -0.44429 -0.43061 -0.42567 -0.42268 -0.41065 -0.40048 -0.39637 -0.39409 -0.39176 -0.38961 -0.38545 -0.38150 -0.37881 -0.37597 -0.36786 -0.36517 -0.35919 -0.35596 -0.35203 -0.34787 -0.33851 -0.33052 -0.32678 -0.32477 -0.31871 -0.31419 -0.30802 -0.30362 -0.29619 -0.28927 -0.28578 -0.27922 -0.25855 -0.25824 -0.25384 -0.25319 -0.24248 -0.22052 -0.21450 -0.21187 -0.20798 -0.19218 -0.15432 -0.04699 -0.04047 -0.03117 -0.03028 -0.02019 0.00053 0.02603 0.03095 0.06999 0.07623 0.08196 0.08548 0.09442 0.09577 0.09911 0.10155 0.10292 0.10718 0.10817 0.11183 0.11362 0.11742 0.12231 0.12726 0.13577 0.14265 0.14446 0.14827 0.15036 0.15590 0.15724 0.16318 0.17206 0.17558 0.17783 0.17823 0.18352 0.18938 0.19578 0.19838 0.20072 0.20323 0.21520 0.21684 0.22001 0.22717 0.23445 0.23650 0.23969 0.24534 0.25135 0.25877 0.25980 0.26717 0.27290 0.27446 0.27990 0.28202 0.28345 0.28531 0.28992 0.29338 0.30126 0.30478 0.30896 0.31248 0.31738 0.32059 0.32611 0.32746 0.33693 0.33942 0.34114 0.34609 0.35091 0.35518 0.35670 0.36089 0.36261 0.37605 0.38010 0.38292 0.38858 0.39017 0.40065 0.40849 0.41295 0.41499 0.41825 0.42482 0.42658 0.43329 0.43643 0.43976 0.44315 0.44977 0.45889 0.46317 0.47207 0.47904 0.48334 0.49910 0.51023 0.51298 0.51751 0.52447 0.53224 0.53549 0.54170 0.55478 0.55996 0.56952 0.57604 0.59081 0.60291 0.60919 0.62149 0.62410 0.62807 0.64885 0.65804 0.66608 0.67653 0.68383 0.69718 0.70760 0.71761 0.72469 0.74079 0.74587 0.75779 0.76083 0.77387 0.78296 0.78599 0.79902 0.80635 0.81316 0.83609 0.84466 0.87043 0.87696 0.89194 0.89367 0.90785 0.91256 0.91925 0.93381 0.93917 0.94383 0.95688 0.96364 0.97093 0.97664 0.98815 1.00709 1.01819 1.02720 1.03596 1.04873 1.06187 1.08312 1.09969 1.10036 1.10614 1.11031 1.11708 1.11976 1.13006 1.13170 1.13670 1.14478 1.16072 1.16480 1.17096 1.17655 1.18899 1.20557 1.21244 1.24211 1.24837 1.25470 1.29791 1.30888 1.36286 1.40536 1.43110 1.43308 1.44362 1.48091 1.48587 1.51323 1.58137 1.72572 5.90524 5.90538 5.91233 5.92133 5.93945 5.93990 8.63430 8.68926 22.29093 22.39838 22.46673 22.47535 22.48522 22.49863 22.55581 22.58418 22.59373 22.60289 22.61336 22.62149 22.64148 22.64674 22.66027 22.69251 22.74148 22.75366 22.78729 22.81354 22.84216 31.47395 31.52032 31.56302 41.56162 217.50459 217.56549 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 51 52 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069229 -0.068928 -0.300068 -0.145876 -0.502298 -0.422441 0.287047 -0.708904 0.206565 0.309841 0.198681 -0.611086 0.487115 -0.437261 -0.574547 -0.395256 -0.385491 0.511909 -0.496617 -0.419042 -0.418139 -0.556146 -0.557045 0.285787 -0.359370 -0.339611 -0.689195 0.246118 0.244026 0.235546 0.232902 0.317803 0.235325 0.218717 0.234432 0.272457 0.235830 0.273562 0.211508 0.285444 0.260675 0.292504 0.261287 0.293808 0.205136 0.259558 0.283326 0.228265 0.201394 0.205930 0.205853 0.228199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl O N N N C C C C C C C C C C C C C C C C C C C C C -0.069229 -0.068928 -0.300068 -0.145876 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