Gaussian 09 GINC-KIMIK2019 CBGUSER 000182795 EM64L-G09RevD.01 16-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 381.7292999999997 0 1 AuxInfo=1/0/N:20,21,8,9,28,29,25,26,24,27,14,17,22,19,6,16,18,7,23,12,13,15,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:53ClONNN2CC3CCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s2s7;s4s10;;s4s12;s7;s5s12;;s12s16;s16;s11;s8;s9;s15s18;s1s14s19;s13;s16;s18;s5s24;s25;s26s28;s6;s6;s8;s8;s9;s9;s14;s4;s17;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;s2;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16001.inp" -scrdir="/scratch/" chk=000182795.chk nprocshared=4 mem=7GB #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 000182795 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 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 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 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 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 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 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 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 R55 R56 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 14 14 15 16 16 16 17 18 18 19 19 20 20 20 21 21 21 22 24 24 25 25 26 26 27 28 28 29 23 10 51 6 8 9 11 13 37 15 27 7 30 31 10 14 20 32 33 21 34 35 11 19 13 15 17 24 23 36 22 17 18 25 38 22 26 23 39 40 41 42 43 44 45 46 27 47 28 48 29 49 50 29 52 53 1.7241 1.3687 1.0015 1.4995 1.5028 1.5011 1.4466 1.4214 1.027 1.4057 1.321 1.5078 1.1176 1.116 1.4181 1.394 1.5289 1.1112 1.1137 1.5291 1.1114 1.1143 1.4118 1.4051 1.4611 1.4387 1.4002 1.3762 1.4017 1.0972 1.4049 1.4029 1.4337 1.4454 1.091 1.4 1.4462 1.391 1.0902 1.0988 1.0958 1.0948 1.0988 1.0959 1.0948 1.0927 1.4359 1.0868 1.3622 1.089 1.362 1.0897 1.099 1.4392 1.089 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 8 11 11 13 15 3 3 3 7 7 30 6 6 10 3 3 3 20 20 32 3 3 3 21 21 34 2 2 7 4 4 10 13 13 15 4 4 12 7 7 23 5 5 12 17 17 18 12 12 16 16 16 22 11 11 23 8 8 8 40 40 41 9 9 9 43 43 44 15 15 18 1 1 14 13 13 27 16 16 28 18 18 29 5 5 24 25 25 29 26 26 28 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 51 8 9 9 13 37 37 27 7 30 31 30 31 31 10 14 14 20 32 33 32 33 33 21 34 35 34 35 35 7 11 11 10 19 19 15 17 17 12 24 24 23 36 36 12 22 22 18 25 25 16 38 38 22 26 26 23 39 39 40 41 42 41 42 42 43 44 45 44 45 45 18 46 46 14 19 19 27 47 47 28 48 48 29 49 49 24 50 50 29 52 52 28 53 53 111.5124 110.663 111.0668 111.475 118.9257 112.5338 115.266 118.3892 110.4232 108.8882 113.2166 107.9652 110.1239 105.9949 119.5063 122.0011 118.4738 109.9041 112.7889 108.1815 110.2875 109.0145 106.528 110.1609 112.8409 107.8658 110.2546 109.0099 106.5545 115.7618 123.0169 121.221 118.2803 122.1089 119.5616 116.8839 124.2317 118.8843 118.1061 122.1629 119.5289 119.7716 119.4422 120.7825 122.0337 117.8604 120.1059 119.6554 121.5641 118.7805 121.2035 120.1268 118.669 119.6226 118.7234 121.6541 118.5395 120.6327 120.8271 110.8689 112.1256 110.9898 106.9001 107.8406 107.914 110.8476 112.1392 111.0137 106.9416 107.8512 107.8449 120.5283 118.7522 120.7196 118.7042 118.8654 122.4304 119.2273 122.1967 118.5747 120.6967 118.0927 121.2106 120.6656 117.8998 121.4347 123.9337 117.2424 118.8237 120.5276 121.3484 118.124 120.6063 121.2914 118.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 13 13 37 37 11 11 37 37 27 27 15 15 3 3 30 30 31 31 6 6 14 14 6 6 10 10 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 2 2 7 7 4 4 10 10 15 15 17 17 13 13 17 17 13 13 15 15 4 4 12 12 7 7 36 36 5 5 12 12 18 18 25 25 17 17 25 25 17 17 18 18 16 16 26 26 16 16 22 22 11 11 39 39 13 13 47 47 16 16 48 48 18 18 49 49 25 25 52 52 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 10 10 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 27 27 7 7 7 7 7 7 10 10 10 10 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 11 19 19 19 19 13 13 13 13 15 15 15 15 17 17 17 17 24 24 24 24 23 23 23 23 22 22 22 22 17 17 17 17 18 18 18 18 25 25 25 25 22 22 22 22 26 26 26 26 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 7 11 7 30 31 7 30 31 20 32 33 20 32 33 21 34 35 21 34 35 10 19 10 19 12 24 12 24 12 22 24 50 10 14 10 14 10 14 2 11 2 11 23 36 23 36 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 4 19 4 19 23 39 23 39 4 24 4 24 5 22 5 22 16 38 16 38 27 47 27 47 1 19 1 19 18 46 18 46 12 38 12 38 22 26 22 26 28 48 28 48 15 46 15 46 29 49 29 49 1 14 1 14 5 50 5 50 29 52 29 52 28 53 28 53 26 53 26 53 179.0373 -1.1487 -75.4342 166.1895 48.5662 160.1941 41.8178 -75.8056 161.2767 -75.2119 42.354 -74.5848 48.9265 166.4924 -73.4353 50.2625 167.6884 162.6543 -73.6479 43.778 -92.5155 90.0487 128.2623 -49.1736 -163.6803 21.5132 -25.5223 159.6712 -0.2433 179.7337 0.0152 -179.851 147.1291 -34.4737 -93.9319 84.4653 21.3657 -160.237 -1.5584 178.624 179.9879 0.1702 -178.6981 1.997 -0.2849 -179.5898 -51.4216 67.9748 -171.2529 -176.3837 -56.9873 63.7849 66.9885 -173.6151 -52.8428 -51.1412 68.3024 -170.9876 -176.3284 -56.8848 63.8252 67.0333 -173.5232 -52.8132 2.9208 -179.5762 -177.2751 0.2279 176.9027 -3.4164 -0.5013 179.1796 -174.4883 0.4593 5.4466 -179.6058 0.0098 -179.9667 -179.9287 0.0948 179.949 -0.3539 -0.1173 179.5798 174.0533 -6.3728 -0.6816 178.8923 -179.9335 0.0038 -0.6381 179.2992 -179.997 0.0194 -0.0195 179.9968 0.0645 -179.6369 -179.9777 0.3209 0.013 -179.9937 -179.946 0.0473 179.9984 -0.0404 -0.0434 179.9178 -0.0344 179.949 179.9725 -0.0442 -0.0196 179.9807 179.9736 -0.0261 -179.6675 0.3953 0.6522 -179.285 0.4593 -179.6765 -179.1301 0.7341 0.0105 179.9999 -179.9495 0.04 -0.0137 179.9954 179.986 -0.0049 0.0186 -179.9901 -179.9711 0.0201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 318 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 53 53 53 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= 25651 NPrTT= 129966 LenC2= 19480 LenP2D= 58726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 2.74D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00236 0.00320 0.00378 0.00453 0.00530 0.00657 0.00739 0.01042 0.01228 0.01534 0.01632 0.01649 0.01688 0.01703 0.01735 0.01836 0.01839 0.01851 0.01880 0.01901 0.01921 0.01946 0.01990 0.02031 0.02034 0.02046 0.02058 0.02063 0.02078 0.02093 0.02112 0.02137 0.02167 0.02180 0.02218 0.02274 0.02329 0.02406 0.04294 0.04543 0.04838 0.05320 0.05434 0.05446 0.05485 0.05570 0.05655 0.05772 0.06243 0.09318 0.09433 0.09991 0.12839 0.12958 0.13639 0.14306 0.15063 0.15739 0.15884 0.15962 0.15988 0.15998 0.16000 0.16000 0.16001 0.16006 0.16012 0.16038 0.16063 0.16100 0.16130 0.16353 0.17633 0.19345 0.19700 0.20760 0.21558 0.21999 0.22415 0.22532 0.22872 0.23055 0.23312 0.23894 0.23924 0.24287 0.24555 0.24655 0.24710 0.24851 0.25046 0.25168 0.25701 0.25805 0.26547 0.27925 0.29658 0.29731 0.31619 0.31922 0.31956 0.32199 0.32306 0.32418 0.32586 0.33129 0.33676 0.33790 0.33823 0.33957 0.34019 0.34069 0.34268 0.34346 0.34397 0.34499 0.34631 0.34750 0.34834 0.34858 0.34886 0.34924 0.34997 0.35121 0.35252 0.35648 0.37048 0.37160 0.37272 0.38593 0.39472 0.40048 0.40605 0.41092 0.41467 0.42606 0.43085 0.43293 0.44362 0.44587 0.45052 0.45286 0.45954 0.46314 0.47518 0.48814 0.49713 0.50268 0.51168 0.52773 0.56748 0.59422 RFO step: Lambda=-9.49376155D-08. 1 2 3 0.00173117 0.00000134 0.00000000 0.00000077 0.00000010 0.00000010 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 R55 R56 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 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-0.00078 -0.00097 -0.00088 -0.00068 -0.00087 -0.00078 -0.00062 -0.00082 -0.00072 -0.00022 -0.00037 -0.00030 -0.00019 -0.00034 -0.00027 -0.00014 -0.00029 -0.00023 -0.00029 0.00005 -0.00031 0.00003 0.00025 0.00029 -0.00009 -0.00005 0.00037 0.00051 0.00040 0.00053 -0.00031 -0.00020 -0.00034 -0.00022 0.00014 0.00033 0.00016 0.00036 -0.00025 -0.00010 -0.00039 -0.00024 0.00007 0.00007 -0.00016 -0.00016 0.00021 0.00012 0.00010 0.00001 0.00001 -0.00017 0.00003 -0.00015 -0.00013 -0.00005 -0.00015 -0.00007 0.00002 0.00001 0.00004 0.00003 0.00007 0.00017 -0.00002 0.00008 0.00004 0.00002 0.00013 0.00011 0.00004 0.00004 0.00000 0.00000 0.00005 0.00001 -0.00010 -0.00014 0.00002 0.00001 0.00003 0.00002 0.00002 0.00000 0.00004 0.00002 -0.00005 -0.00003 -0.00004 -0.00002 3.45476 2.65115 1.88153 2.79978 2.81757 2.81202 2.70028 2.63838 1.92873 2.64807 2.53436 2.88398 2.09093 2.10866 2.68500 2.66835 2.91013 2.11595 2.08971 2.91142 2.11554 2.08719 2.69871 2.68014 2.76236 2.76162 2.66946 2.66030 2.65531 2.06702 2.66969 2.68341 2.75447 2.72044 2.07503 2.67746 2.72253 2.65063 2.06761 2.08667 2.08807 2.08961 2.08590 2.08878 2.09012 2.06923 2.70853 2.06737 2.63100 2.07250 2.63023 2.07131 2.07326 2.71806 2.06991 2.06998 1.95808 1.94690 1.96432 1.97886 2.21372 2.01957 2.04239 2.03636 1.97328 1.89775 1.96141 1.88849 1.89822 1.83854 2.08727 2.11059 2.08425 1.97792 1.93947 1.87024 1.91865 1.89311 1.85941 1.97125 1.94270 1.87864 1.91729 1.89263 1.85664 2.02848 2.14991 2.10333 2.12464 2.07111 2.08380 2.04601 2.15852 2.07865 2.08307 2.13722 2.06290 2.08481 2.05645 2.14189 2.15062 2.05298 2.07956 2.07931 2.12921 2.07465 2.12412 2.11296 2.04567 2.07765 2.07370 2.13177 2.07825 2.09366 2.11121 1.92459 1.96045 1.92345 1.88432 1.89352 1.87548 1.92233 1.95730 1.92648 1.88259 1.89778 1.87553 2.12647 2.04698 2.10971 2.08179 2.06983 2.13151 2.08524 2.11382 2.07821 2.10769 2.07538 2.10011 2.10766 2.07125 2.10427 2.18441 2.02722 2.07141 2.10123 2.09824 2.08372 2.10140 2.09845 2.08334 -2.84315 0.35635 -1.36506 2.82041 0.79206 2.67101 0.57330 -1.45505 2.76920 -1.34331 0.68154 -1.27461 0.89607 2.92092 -1.32271 0.84364 2.87182 2.73012 -1.38672 0.64146 -0.88640 2.34723 2.39136 -0.65819 2.96157 -0.18158 -0.31775 2.82228 -0.00992 3.13885 -0.01244 -3.13557 2.85522 -0.33678 -1.32497 1.76621 0.66368 -2.52832 0.03393 3.11927 -3.05803 0.02732 -3.10736 0.02654 -0.01609 3.11782 -1.00655 1.09604 -3.09656 3.09469 -1.08590 1.00468 1.06798 -3.11262 -1.02203 -1.01732 1.07943 -3.11310 3.08564 -1.10079 0.98986 1.06326 -3.12317 -1.03252 0.01909 3.06799 -3.06222 -0.01331 3.04000 -0.11304 -0.01176 3.11839 3.09578 -0.04432 -0.05024 3.09284 0.03822 -3.11065 -3.09916 0.03515 3.11212 -0.06248 -0.03398 3.07461 -3.11488 -0.09104 0.02518 3.04902 -3.13892 -0.00939 0.01076 3.14028 3.12304 -0.01250 -0.01168 3.13596 0.00897 -3.10083 -3.13821 0.03517 0.01503 -3.13835 -3.12115 0.00865 3.13892 0.00031 -0.00825 3.13633 -0.01334 3.12199 3.14045 -0.00741 -0.00369 3.13919 3.12574 -0.01458 -3.13017 0.02341 0.02298 -3.10662 0.00447 3.12717 -3.02178 0.10092 0.00271 -3.13854 3.14127 0.00002 -0.00192 3.14137 3.13837 -0.00153 0.00250 -3.14078 -3.13944 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.009333 0.001731 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.709371e-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 R55 R56 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 12 12 12 13 14 14 15 16 16 16 17 18 18 19 19 20 20 20 21 21 21 22 24 24 25 25 26 26 27 28 28 29 23 10 51 6 8 9 11 13 37 15 27 7 30 31 10 14 20 32 33 21 34 35 11 19 13 15 17 24 23 36 22 17 18 25 38 22 26 23 39 40 41 42 43 44 45 46 27 47 28 48 29 49 50 29 52 53 1.8282 1.403 0.9958 1.4815 1.4909 1.488 1.429 1.3962 1.0207 1.4013 1.3412 1.5261 1.1065 1.1159 1.4208 1.412 1.54 1.1197 1.1058 1.5407 1.1195 1.1045 1.4282 1.4182 1.4617 1.4614 1.4126 1.4078 1.4051 1.0938 1.4127 1.42 1.4576 1.4396 1.0981 1.4169 1.4407 1.4027 1.0941 1.1042 1.1049 1.1058 1.1038 1.1053 1.106 1.095 1.4333 1.094 1.3923 1.0967 1.3919 1.0961 1.0971 1.4383 1.0953 1.0954 -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 = -0.0001|-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 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 10 6 6 8 11 11 13 15 3 3 3 7 7 30 6 6 10 3 3 3 20 20 32 3 3 3 21 21 34 2 2 7 4 4 10 13 13 15 4 4 12 7 7 23 5 5 12 17 17 18 12 12 16 16 16 22 11 11 23 8 8 8 40 40 41 9 9 9 43 43 44 15 15 18 1 1 14 13 13 27 16 16 28 18 18 29 5 5 24 25 25 29 26 26 28 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 51 8 9 9 13 37 37 27 7 30 31 30 31 31 10 14 14 20 32 33 32 33 33 21 34 35 34 35 35 7 11 11 10 19 19 15 17 17 12 24 24 23 36 36 12 22 22 18 25 25 16 38 38 22 26 26 23 39 39 40 41 42 41 42 42 43 44 45 44 45 45 18 46 46 14 19 19 27 47 47 28 48 48 29 49 49 24 50 50 29 52 52 28 53 53 112.1669 111.5465 112.5425 113.384 126.8409 115.7127 117.0104 116.6721 113.0659 108.7333 112.3822 108.1966 108.7578 105.3407 119.5912 120.9308 119.4149 113.3288 111.1248 107.1492 109.9327 108.4659 106.5387 112.9419 111.3112 107.6381 109.8533 108.4349 106.3818 116.2352 123.1723 120.5087 121.722 118.6658 119.4027 117.2275 123.673 119.099 119.3499 122.4526 118.1975 119.4564 117.8286 122.7134 123.2215 117.628 119.1492 119.1364 121.9947 118.8682 121.7018 121.0644 117.2079 119.0386 118.8155 122.1423 119.0659 119.961 120.9698 110.2673 112.3325 110.1975 107.9705 108.4924 107.4532 110.1352 112.1488 110.3721 107.8725 108.738 107.4591 121.8396 117.2803 120.8792 119.2726 118.5964 122.1275 119.4743 121.1111 119.0748 120.7615 118.9137 120.3245 120.7594 118.6776 120.5629 125.1582 116.1502 118.6835 120.3919 120.2174 119.3908 120.4016 120.2298 119.3686 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 51 51 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 13 13 37 37 11 11 37 37 27 27 15 15 3 3 30 30 31 31 6 6 14 14 6 6 10 10 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 2 2 7 7 4 4 10 10 15 15 17 17 13 13 17 17 13 13 15 15 4 4 12 12 7 7 36 36 5 5 12 12 18 18 25 25 17 17 25 25 17 17 18 18 16 16 26 26 16 16 22 22 11 11 39 39 13 13 47 47 16 16 48 48 18 18 49 49 25 25 52 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 10 10 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 27 27 7 7 7 7 7 7 10 10 10 10 14 14 14 14 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 11 19 19 19 19 13 13 13 13 15 15 15 15 17 17 17 17 24 24 24 24 23 23 23 23 22 22 22 22 17 17 17 17 18 18 18 18 25 25 25 25 22 22 22 22 26 26 26 26 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 7 11 7 30 31 7 30 31 20 32 33 20 32 33 21 34 35 21 34 35 10 19 10 19 12 24 12 24 12 22 24 50 10 14 10 14 10 14 2 11 2 11 23 36 23 36 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 4 19 4 19 23 39 23 39 4 24 4 24 5 22 5 22 16 38 16 38 27 47 27 47 1 19 1 19 18 46 18 46 12 38 12 38 22 26 22 26 28 48 28 48 15 46 15 46 29 49 29 49 1 14 1 14 5 50 5 50 29 52 29 52 28 53 28 53 26 53 26 -162.8922 20.4269 -78.2587 161.5552 45.3381 152.9928 32.8067 -83.4104 158.6629 -76.9597 39.0546 -73.0363 51.341 167.3553 -75.8583 48.265 164.4778 156.3564 -79.5203 36.6926 -50.8262 134.4661 137.0293 -37.6783 169.6934 -10.3875 -18.2515 161.6676 -0.5671 179.8505 -0.7223 -179.6667 163.565 -19.341 -75.9427 101.1513 37.9948 -144.9111 1.9234 178.6989 -175.215 1.5605 -178.0132 1.5337 -0.9141 178.6328 -57.6265 62.8543 -177.3695 177.3515 -62.1678 57.6085 61.2261 -178.2932 -58.5169 -58.2754 61.868 -178.3503 176.8053 -63.0514 56.7304 60.9286 -178.9281 -59.1463 1.11 175.7796 -175.4342 -0.7646 174.1648 -6.4932 -0.6682 178.6738 177.354 -2.5685 -2.901 177.1764 2.2077 -178.216 -177.5494 2.0269 178.3033 -3.5986 -1.9562 176.1419 -178.4549 -5.2102 1.4651 174.7098 -179.8511 -0.5424 0.6252 179.9338 178.925 -0.7233 -0.675 179.6767 0.5134 -177.6548 -179.808 2.0238 0.8686 -179.8116 -178.8202 0.4997 179.8456 0.0177 -0.475 179.6971 -0.7684 178.8674 179.9354 -0.4288 -0.2135 179.8611 179.0843 -0.8411 -179.3481 1.3388 1.3167 -177.9964 0.2534 179.1734 -173.1297 5.7903 0.1544 -179.8254 179.9799 0.0001 -0.111 179.987 179.813 -0.089 0.1456 -179.9515 -179.8745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 381.7292999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 53 H 1S 2S 1 -0.2718 -2.8409 0.3530 2.8757 -156.7263 -178.6230 -183.4931 6.1474 -16.4139 -5.2727 16.2212 -5.6755 -10.5456 6.1474 -16.4139 -5.2727 -260.0237 49.4917 -66.8252 -50.3610 -32.5523 -55.2995 -64.3622 5.5825 -9.7504 9.5477 -19099.6246 -1813.4694 -2713.9819 -108.3519 -413.1689 -131.9338 78.8065 -277.8532 98.6191 -3836.2088 -4068.5727 -728.0427 -129.4937 -156.3130 -11.4913 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 381.7292999999997 AuxInfo=1/0/N:20,21,8,9,28,29,25,26,24,27,14,17,22,19,6,16,18,7,23,12,13,15,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:53ClONNN2CC3CCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s2s7;s4s10;;s4s12;s7;s5s12;;s12s16;s16;s11;s8;s9;s15s18;s1s14s19;s13;s16;s18;s5s24;s25;s26s28;s6;s6;s8;s8;s9;s9;s14;s4;s17;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;s2;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2985994 0.0596865 0.0555757 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= 318 318 318 318 318 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 25651 NPrTT= 129966 LenC2= 19369 LenP2D= 58325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 2.99D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 318 318 319 319 319 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1626.38219130257 -1626.49116410903 -0.108972806452 -1626.70131529792 -0.210151188891 -1625.79338366113 0.907931636783 -1626.73298610141 -0.939602440278 -1626.83571307429 -0.102726972880 -1626.83784349485 -0.002130420559 -1626.83805465234 -0.000211157493 -1626.83808247134 -0.000027818994 -1626.83809017284 -0.000007701499 -1626.83803359633 0.000056576508 -1626.83805799745 -0.000024401121 -1626.83805697418 0.000001023275 -1626.83805812730 -0.000001153122 -1626.83805814623 -0.000000018934 -1626.83805814846 -0.000000002232 -1626.83805814869 -0.000000000230 -1626.83805814869 -0.000000000001 -1626.83805815 18 1.620586440764e+03 -9.167128243331e+03 3.239356145013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 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. -1.06928144e-01 -1.11771461e+00 1.38896861e-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 53 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 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 0.012114238 0.024435811 0.040329678 -0.017899363 -0.013349412 -0.020845939 -0.002856082 -0.006316381 -0.014768742 0.000863763 0.009859153 0.006078449 -0.021390882 0.002353196 -0.005342037 0.009222252 -0.003256811 0.000314937 -0.006971991 -0.002904482 -0.005993175 -0.003194358 0.000183383 0.010816375 0.001676944 0.009473008 0.007456243 0.008459235 0.006095434 0.010250529 -0.001379041 -0.006063587 -0.003212959 0.011119543 0.001958871 -0.000899318 -0.009797990 -0.021678716 0.009644976 0.007106729 0.002875164 0.005269166 0.006823135 0.013674864 -0.011220741 -0.004301361 -0.011596249 0.011037687 0.007175993 -0.002937001 0.003489599 -0.016134374 0.001424831 -0.002915225 -0.008324198 -0.001990187 -0.001609276 0.000573185 0.003580606 0.001168260 0.002797697 -0.000862579 0.002289298 0.001126925 0.004815719 -0.004621954 -0.001921370 -0.013702365 -0.022130289 0.005520605 0.013492197 -0.011571853 0.022963068 0.003616599 -0.001271364 0.014525322 0.013792256 -0.011869327 0.013319162 -0.001247500 0.004170382 -0.022073489 -0.000797875 -0.001376468 -0.012028950 -0.014325960 0.012524965 -0.000331992 0.006110604 -0.003054094 0.001641075 0.001707521 0.001731012 0.000127911 -0.003110316 -0.003335276 0.004374332 -0.002761488 0.000364278 -0.002629212 -0.001209284 -0.003544515 -0.004739380 -0.003978944 0.001825599 -0.001873761 -0.000730815 -0.002370656 -0.000369058 -0.000971738 -0.003904926 -0.000823702 -0.004271495 0.003011019 -0.002483137 0.000908054 0.001317668 -0.002103901 -0.000591168 0.003644050 0.005228375 -0.000473673 -0.003000106 -0.001084820 0.005894865 -0.004304571 0.000440417 0.003811310 0.001849684 -0.002762588 -0.005305178 -0.000026306 0.005750084 -0.003899604 -0.002534346 0.001163240 0.001416290 -0.001124147 0.004359150 -0.000835573 0.000909339 0.001953660 -0.003405184 0.003472930 -0.002659842 0.002383027 -0.002546450 -0.001069228 -0.000403672 0.000393570 0.005961038 0.001642298 0.004114628 -0.001077792 -0.003314758 0.003055394 -0.004105213 0.000786934 -0.001135654 0.040329678 0.008258297 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1626.85461754015 -1626.85463663192 -0.000019091770 -1626.85463648244 0.000000149476 -1626.85463671436 -0.000000231919 -1626.85463672060 -0.000000006239 -1626.85463672527 -0.000000004671 -1626.85463672585 -0.000000000580 -1626.85463672592 -0.000000000069 -1626.85463672596 -0.000000000042 -1626.85463673 9 1.619661949003e+03 -9.114285248050e+03 3.213281066679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 939524096 MDV= 939278843 LenX= 939278843 LenY= 939158686 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 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 V V V V V V V V V V -100.700652 -18.798928 -14.056334 -13.994378 -13.989573 -9.983195 -9.979726 -9.970015 -9.966666 -9.948602 -9.942723 -9.938859 -9.932308 -9.929899 -9.927204 -9.926917 -9.926804 -9.925839 -9.919280 -9.918961 -9.918861 -9.918625 -9.918484 -9.918271 -9.916961 -9.913824 -9.913189 -9.883026 -9.882626 -9.179659 -7.005418 -6.991655 -6.991404 -0.979423 -0.899628 -0.863854 -0.839625 -0.809609 -0.803763 -0.766867 -0.754262 -0.737120 -0.712634 -0.702333 -0.688295 -0.686549 -0.669502 -0.661974 -0.659941 -0.614053 -0.611163 -0.591778 -0.577762 -0.561856 -0.559524 -0.552233 -0.542856 -0.518052 -0.511199 -0.503495 -0.499118 -0.479915 -0.461345 -0.454545 -0.439114 -0.433423 -0.427590 -0.422900 -0.419619 -0.416475 -0.410533 -0.403914 -0.400986 -0.390589 -0.385811 -0.383584 -0.381452 -0.377978 -0.373456 -0.361834 -0.355519 -0.353789 -0.350358 -0.342251 -0.341329 -0.338684 -0.329436 -0.325756 -0.322029 -0.315053 -0.312764 -0.311314 -0.306196 -0.304190 -0.298111 -0.290684 -0.287738 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22.264359 22.313872 22.440209 22.499604 22.513040 22.523450 22.545585 22.556547 22.558052 22.586978 22.595912 22.628394 22.633589 22.643278 22.655271 22.672372 22.680377 22.687366 22.702145 22.721513 22.756908 22.766829 22.785683 22.791104 31.523690 31.547785 31.552407 41.530334 217.734836 137.016886 29.116282 22.045248 22.045958 22.049576 15.955615 15.954987 15.955678 15.955996 15.953515 15.955191 15.952431 15.953334 15.953430 15.953032 15.953426 15.954177 15.956883 15.954844 15.959059 15.955174 15.953373 15.955693 15.959052 15.954526 15.953077 15.952635 15.957058 15.957118 21.398135 20.479130 20.497572 20.497513 2.534907 1.890392 1.830699 1.705687 1.871685 1.534219 2.183671 1.734451 1.664431 1.626343 1.723058 1.695621 1.393755 2.026580 1.645173 1.567084 1.493569 1.622205 1.568777 1.599542 1.502711 1.446122 1.347445 1.813742 1.546221 1.455395 1.518841 1.406420 1.269386 1.490184 1.392797 1.506314 1.264251 1.337203 1.326104 1.444707 1.307809 1.315739 1.157502 1.355394 1.133493 1.147982 1.208000 1.305437 1.455542 1.219540 1.308517 1.288841 1.448430 1.400561 1.326399 1.481823 1.292505 1.557889 1.259266 1.352108 1.494300 1.433062 1.313589 1.413795 1.767351 1.322521 1.139354 1.238622 1.606470 2.364716 1.588261 1.349109 1.211102 1.451855 1.886454 1.689666 1.492555 1.700120 1.464204 1.492556 1.490473 1.661295 1.672833 2.484786 1.716798 1.627481 1.493521 1.776493 1.494893 1.803499 1.125250 1.279424 1.268967 1.258893 1.235239 1.540201 1.232272 1.648176 1.299723 1.326464 1.311377 1.099273 1.609116 1.257320 1.280521 1.374559 1.259216 1.521643 1.429738 1.583163 1.196749 1.437316 1.543087 1.391570 1.254308 1.079636 1.283306 1.250849 1.492091 1.500922 1.416151 1.423115 1.543299 1.260821 1.201677 1.277723 1.266844 1.425229 1.359707 1.574007 1.536160 1.411226 1.413889 1.562553 1.445191 1.248712 1.615142 1.254592 1.612088 1.391960 1.456911 1.595352 1.726505 1.655582 1.513786 1.616709 1.470232 1.737080 1.743858 1.737965 1.501637 1.798912 1.760635 1.918980 1.643102 1.553835 1.920899 1.572147 1.934353 1.639869 2.064501 1.788374 1.682945 1.808301 1.711001 2.191108 2.005894 2.406184 2.128880 2.263199 1.787224 2.034080 1.930092 2.019872 2.030524 1.920694 2.047604 1.958933 2.023841 1.773071 2.008509 2.215621 2.066221 1.924949 2.278257 1.788850 2.308455 1.949198 2.211464 2.189048 1.770296 2.164839 2.187311 2.400211 2.188664 1.787179 2.294127 2.226195 2.027674 2.121605 2.816957 2.101315 2.737025 2.650111 2.547243 2.659857 2.523391 2.230106 2.266993 3.009149 2.494342 2.969242 2.354837 2.534690 2.927784 2.431518 2.548024 2.350647 2.362289 2.288048 2.431117 2.226907 2.572278 2.444386 2.350389 2.707209 2.514495 2.447900 2.709450 2.851953 2.803563 2.909099 2.987854 2.934420 2.771237 2.804571 2.801452 2.877859 2.825462 2.872758 2.868392 2.872011 2.809472 2.869520 2.758619 2.915856 2.831503 2.906615 2.866022 2.677857 2.894104 2.715110 2.877883 2.710259 2.659055 2.859962 2.685261 2.798427 2.990317 2.633366 2.965092 2.834407 3.066965 2.807331 2.845616 2.653871 2.781385 2.941039 3.034344 2.831560 2.753861 2.860746 2.963504 2.940150 2.811544 2.886981 2.997465 3.095616 2.937460 2.870111 3.802001 4.058707 3.918142 5.141912 16.519059 16.514285 16.580723 34.871513 57.409943 57.407980 57.409282 57.410016 57.402766 57.407513 57.408080 57.397255 57.410456 57.411375 57.410752 57.394930 57.395584 57.383162 57.399090 57.395170 57.402115 57.397200 57.397894 57.396598 57.383799 57.403307 57.385671 57.380224 80.070033 80.071840 80.068986 105.844171 561.945719 1.619661949003D+03 PT36599.100S 2017-10-16T18:29:33.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S 0.74381 1.22405 0.97432 1.00980 1.08625 0.92410 1.80221 1.79763 1.78931 0.22699 0.22780 0.22807 0.92077 0.85782 0.75629 0.92733 0.85752 0.66734 1.13224 0.85948 0.94447 0.89174 1.10311 1.24190 1.13014 0.29392 0.45439 0.35723 1.15954 0.83073 0.83867 0.79393 0.89545 0.91603 1.15709 0.07867 0.08531 0.38382 1.15918 0.83106 0.81492 0.81098 0.94294 1.09666 1.05798 0.13298 0.36586 0.28845 1.15973 0.83032 0.88548 0.74647 1.00671 0.95879 0.96752 -0.01814 0.22454 0.25278 1.17428 0.81411 0.72493 0.70293 0.83420 0.88232 0.93466 0.06675 0.13663 0.21660 1.17433 0.81384 0.75423 0.39406 0.90241 0.82204 0.88673 -0.19113 0.15014 -0.08376 1.17435 0.81423 0.73353 0.61867 0.91855 0.81739 0.88654 0.15236 0.05073 0.14655 1.17435 0.81423 0.73354 0.61392 0.83586 0.89339 0.89455 0.09987 0.10726 0.13722 1.17436 0.81373 0.76700 0.36300 0.96171 0.80913 0.79396 0.14680 0.15959 0.12265 1.17426 0.81400 0.74598 0.36942 0.81221 0.87965 0.91584 -0.09067 0.11428 0.01525 1.17425 0.81371 0.74602 0.46924 0.90452 0.87306 0.86308 -0.09539 -0.03700 -0.01332 1.17441 0.81385 0.76718 0.32111 0.91084 0.82832 0.82787 -0.10929 0.05553 0.12448 1.17433 0.81389 0.74774 0.56301 0.95425 0.80969 0.87036 0.17253 0.16532 0.06529 1.17435 0.81376 0.76018 0.41147 0.93503 0.82828 0.82766 -0.01771 0.16316 0.17067 1.17432 0.81376 0.75433 0.44015 0.92908 0.85104 0.84400 -0.14626 -0.02182 -0.02538 1.17428 0.81387 0.74374 0.58977 0.93025 0.86332 0.85335 0.18355 0.21523 0.23801 1.17432 0.81379 0.75598 0.43553 0.92639 0.85326 0.84507 -0.12335 -0.05303 -0.03690 1.17432 0.81398 0.74706 0.53239 0.92527 0.82425 0.89355 0.09237 0.19566 0.16615 1.17422 0.81432 0.72774 0.67092 0.89922 0.89381 0.92818 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5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 53 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|53 H 1S|2S 0.74383 1.22402 0.97462 1.01022 1.08726 0.92955 1.80031 1.80032 1.78694 0.22752 0.22803 0.22868 0.89196 0.88666 0.72055 0.91975 0.93997 0.67281 1.13228 0.85946 0.94478 0.90214 1.11199 1.24007 1.10950 0.28118 0.47323 0.35513 1.15940 0.83089 0.82743 0.76999 0.89899 0.89735 1.21039 0.07282 0.04206 0.42847 1.15904 0.83121 0.80913 0.76455 0.95565 1.17562 1.00466 0.15352 0.45540 0.19472 1.15979 0.83026 0.88939 0.76285 0.99834 0.89268 1.02342 0.01759 0.21741 0.22789 1.17428 0.81413 0.72688 0.68856 0.80473 0.93293 0.91462 0.03801 0.19160 0.18186 1.17437 0.81386 0.75495 0.40818 0.89828 0.79873 0.89377 -0.18420 0.19919 -0.10847 1.17435 0.81424 0.73310 0.62146 0.91579 0.79802 0.90802 0.12649 0.06635 0.16892 1.17435 0.81425 0.73354 0.61566 0.87927 0.85527 0.88898 0.13758 0.06244 0.15115 1.17438 0.81381 0.76285 0.38561 0.93669 0.82045 0.79039 0.15339 0.16986 0.11732 1.17429 0.81405 0.75122 0.32431 0.80423 0.86951 0.92306 -0.08211 0.13676 -0.09902 1.17428 0.81374 0.74382 0.49394 0.89282 0.84373 0.88789 -0.08760 0.04713 -0.11989 1.17440 0.81393 0.76315 0.32903 0.90018 0.82469 0.84278 -0.08081 0.11971 0.04425 1.17434 0.81393 0.74818 0.56728 0.96500 0.79055 0.87368 0.19902 0.19574 0.00057 1.17438 0.81376 0.75960 0.43027 0.92697 0.80750 0.84428 -0.00597 0.18593 0.15335 1.17435 0.81378 0.75347 0.45671 0.91435 0.82028 0.87219 -0.14349 0.07997 -0.13085 1.17431 0.81389 0.74286 0.60402 0.91717 0.83055 0.88047 0.19712 0.21764 0.22635 1.17436 0.81381 0.75530 0.45404 0.91598 0.81809 0.87281 -0.13184 0.07603 -0.15953 1.17432 0.81404 0.74512 0.56151 0.91415 0.81915 0.90375 0.11555 0.22891 0.16232 1.17425 0.81434 0.72647 0.68032 0.88366 0.90639 0.91580 0.15645 0.20465 0.21931 1.17426 0.81434 0.72697 0.67862 0.91622 0.88270 0.90566 0.22215 0.15727 0.19460 1.17436 0.81388 0.75164 0.59423 0.91817 0.80584 0.89124 0.24476 0.18801 0.16302 1.17446 0.81395 0.74296 0.67324 0.92335 0.83620 0.78334 -0.04368 0.21173 -0.01750 1.17426 0.81408 0.73910 0.54333 0.93473 0.83361 0.88710 0.20089 0.19377 0.07008 1.17438 0.81401 0.75245 0.55280 0.92529 0.81158 0.87698 0.12851 0.20407 0.19286 1.17438 0.81400 0.75374 0.55070 0.90578 0.81518 0.89003 0.09584 0.20667 0.19995 1.17444 0.81410 0.76931 0.51133 0.87465 0.80570 0.89648 0.13608 0.20353 0.19184 1.17441 0.81413 0.75465 0.53609 0.91588 0.81333 0.87353 0.02044 0.21154 0.12810 1.17442 0.81414 0.75459 0.53890 0.93327 0.80663 0.86291 0.15194 0.15864 0.04396 0.51184 0.25414 0.50862 0.25679 0.51244 0.29605 0.51692 0.25769 0.51317 0.29807 0.51794 0.27945 0.50414 0.19123 0.49484 0.18839 0.51805 0.27179 0.51025 0.22027 0.50922 0.26293 0.51249 0.27971 0.50931 0.27849 0.50904 0.26315 0.51244 0.27698 0.50935 0.28211 0.51101 0.21758 0.51127 0.20165 0.51619 0.24209 0.51523 0.23672 0.51647 0.24411 0.46977 0.14466 0.51564 0.25280 0.51556 0.25251 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 53 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 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 -0.072986 -0.409764 -0.137794 -0.503495 -0.019621 -0.467606 0.351341 -0.326740 -0.312497 -0.124771 0.383693 0.310122 0.268696 -0.328271 -0.090065 0.389247 -0.604391 0.410953 -0.438813 -0.681632 -0.672789 -0.545148 -0.098057 -0.390954 -0.432917 -0.406269 -0.377448 -0.242103 -0.239381 0.234021 0.234597 0.191509 0.225393 0.188755 0.202610 0.304632 0.316760 0.210165 0.269487 0.227844 0.207808 0.212201 0.227811 0.210577 0.208543 0.271408 0.287084 0.241718 0.248050 0.239421 0.385573 0.231559 0.231932 0.00000 -2.61273816e-01 -6.28560978e-01 1.77678076e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6641 -1.5976 0.4516 1.7881 -157.5732 -180.8234 -184.0203 7.4421 -20.9747 -5.3201 16.5658 -6.6844 -9.8814 7.4421 -20.9747 -5.3201 -266.7671 46.5593 -65.4904 -47.3573 -57.5010 -73.5048 -86.2260 -0.7458 -15.5964 7.2396 -19324.8429 -1748.7046 -3248.8696 -160.5465 -590.9717 -478.8694 -10.8346 -515.2376 -11.6140 -3845.9184 -4175.5581 -799.5449 -121.8393 -230.9301 -104.1435 0 -1626.8546367 3.778E-9 2.128E-5 12.3162783,-4.9697166,-7.3465617,5.5330316,-15.5941957,-3.9553362 C01 [X(C24H24Cl1N3O1)] -0.2612738 -0.628561 0.1776781 @ -0.000004414 -0.000007280 0.000005310 -0.000102326 0.000056566 0.000004823 0.000016537 0.000000785 -0.000004021 -0.000027576 0.000016466 0.000001901 0.000001363 0.000000624 0.000011676 -0.000046237 -0.000008944 -0.000025959 0.000022384 -0.000001822 0.000011305 -0.000006615 0.000032504 -0.000003088 0.000009734 -0.000021638 0.000004009 -0.000062549 0.000028039 0.000051209 -0.000041243 -0.000048434 -0.000073690 -0.000030130 0.000004140 -0.000007572 0.000075745 -0.000022688 0.000027793 0.000024638 -0.000013888 0.000005249 0.000016079 0.000001502 0.000002516 0.000008387 0.000010068 -0.000018680 -0.000005480 -0.000005564 0.000001735 0.000036667 0.000006028 0.000008880 0.000048298 0.000005436 0.000006518 -0.000010508 0.000012449 -0.000004728 -0.000001359 0.000011037 -0.000029644 -0.000016751 0.000002219 -0.000003080 -0.000004063 0.000010190 0.000015687 0.000006483 0.000017963 -0.000001300 -0.000030488 -0.000019933 0.000010902 -0.000036905 -0.000018948 0.000017022 -0.000007224 -0.000005260 -0.000004087 0.000033058 -0.000009468 0.000022708 -0.000005885 0.000020027 -0.000034062 0.000010863 -0.000009312 -0.000005617 0.000011827 -0.000004598 0.000018401 -0.000003333 0.000002466 0.000012772 0.000000421 0.000003429 -0.000001380 0.000008069 0.000010650 0.000005111 0.000008117 0.000009712 -0.000012541 -0.000002009 0.000002785 -0.000015263 0.000017492 -0.000014228 0.000000940 -0.000001497 0.000004334 0.000001260 0.000000471 -0.000004561 0.000005186 0.000005589 -0.000003576 -0.000000719 -0.000001293 -0.000012649 0.000004511 0.000005410 0.000006259 0.000004856 -0.000001065 -0.000008350 -0.000002303 -0.000010963 0.000011891 -0.000005180 0.000008978 -0.000012065 -0.000002733 -0.000002936 0.000002670 0.000007212 -0.000002071 -0.000002313 -0.000006097 0.000007010 -0.000002377 -0.000002984 0.000004292 0.000005338 -0.000000889 0.000000209 0.000009892 0.000007101 0.000081648 -0.000038723 -0.000012361 -0.000004542 -0.000003753 -0.000003788 -0.000000304 -0.000005097 0.000005170 381.7292999999997 AuxInfo=1/0/N:20,21,8,9,28,29,25,26,24,27,14,17,22,19,6,16,18,7,23,12,13,15,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:53ClONNN2CC3CCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s2s7;s4s10;;s4s12;s7;s5s12;;s12s16;s16;s11;s8;s9;s15s18;s1s14s19;s13;s16;s18;s5s24;s25;s26s28;s6;s6;s8;s8;s9;s9;s14;s4;s17;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;s2;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000182795 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C24H24ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 381.7292999999997 0 1 AuxInfo=1/0/N:20,21,8,9,28,29,25,26,24,27,14,17,22,19,6,16,18,7,23,12,13,15,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:53ClONNN2CC3CCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s2s7;s4s10;;s4s12;s7;s5s12;;s12s16;s16;s11;s8;s9;s15s18;s1s14s19;s13;s16;s18;s5s24;s25;s26s28;s6;s6;s8;s8;s9;s9;s14;s4;s17;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;s2;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17969.inp" -scrdir="/scratch/" chk=000182795-Freq.chk nprocshared=4 mem=7GB #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 000182795 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 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 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 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 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 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 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 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| 0.000128 0.000031 0.037772 0.012320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.599727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2654.4875618191 346 804 346 107 107 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 53 53 53 1.00e+00 60 F C24H24ClN3O 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 0 381.7292999999997 AuxInfo=1/0/N:20,21,8,9,28,29,25,26,24,27,14,17,22,19,6,16,18,7,23,12,13,15,11,10,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2/rA:53ClONNN2CC3CCC3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s3;s3;s2s7;s4s10;;s4s12;s7;s5s12;;s12s16;s16;s11;s8;s9;s15s18;s1s14s19;s13;s16;s18;s5s24;s25;s26s28;s6;s6;s8;s8;s9;s9;s14;s4;s17;s19;s20;s20;s20;s21;s21;s21;s22;s24;s25;s26;s27;s2;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2985993 0.0596865 0.0555757 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= 25651 NPrTT= 129966 LenC2= 19369 LenP2D= 58325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 2.99D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 316 316 316 318 318 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1626.41518383028 -1626.49117406985 -0.075990239573 -1626.68903835488 -0.197864285032 -1625.95432197304 0.734716381848 -1626.78035155371 -0.826029580671 -1626.84758488711 -0.067233333401 -1626.85392793051 -0.006343043397 -1626.85459869461 -0.000670764103 -1626.85466717898 -0.000068484369 -1626.85467822037 -0.000011041397 -1626.85460417010 0.000074050275 -1626.85463002566 -0.000025855563 -1626.85462714827 0.000002877394 -1626.85463034382 -0.000003195549 -1626.85463041509 -0.000000071269 -1626.85463041797 -0.000000002879 -1626.85463041821 -0.000000000247 -1626.85463041818 0.000000000035 -1626.85463042 18 1.619661875183e+03 -9.114284826485e+03 3.213280759065e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382528 IEndB= 382528 NGot= 939524096 MDV= 939278271 LenX= 939278271 LenY= 939158114 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523216 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= 630000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 1.36D+03 1.92D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 2.89D+02 3.60D+00. 159 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 1.59D+00 1.34D-01. 159 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 7.87D-04 1.73D-03. 112 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 1.55D-07 3.57D-05. 17 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 2.04D-11 3.38D-07. 3 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 5.25D-15 6.04D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 768 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 529.417 2.683 292.241 -35.170 31.686 210.063 895.185 24.485 648.766 -75.414 109.699 388.284 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10113S 2017-10-16T19:11:55.000+02:00 -100.70066 -18.79892 -14.05633 -13.99438 -13.98957 -9.98320 -9.97973 -9.97001 -9.96667 -9.94860 -9.94272 -9.93886 -9.93231 -9.92990 -9.92720 -9.92692 -9.92682 -9.92584 -9.91928 -9.91896 -9.91886 -9.91863 -9.91848 -9.91827 -9.91696 -9.91383 -9.91319 -9.88302 -9.88262 -9.17967 -7.00543 -6.99167 -6.99142 -0.97942 -0.89963 -0.86385 -0.83963 -0.80961 -0.80376 -0.76687 -0.75426 -0.73712 -0.71264 -0.70234 -0.68830 -0.68655 -0.66950 -0.66197 -0.65994 -0.61405 -0.61116 -0.59178 -0.57776 -0.56186 -0.55952 -0.55223 -0.54286 -0.51805 -0.51120 -0.50350 -0.49912 -0.47992 -0.46135 -0.45455 -0.43911 -0.43342 -0.42759 -0.42290 -0.41962 -0.41648 -0.41053 -0.40391 -0.40099 -0.39059 -0.38581 -0.38358 -0.38145 -0.37798 -0.37346 -0.36183 -0.35552 -0.35379 -0.35036 -0.34225 -0.34133 -0.33868 -0.32944 -0.32576 -0.32203 -0.31505 -0.31276 -0.31131 -0.30620 -0.30419 -0.29811 -0.29068 -0.28774 -0.27503 -0.26764 -0.26435 -0.24516 -0.23634 -0.21669 -0.20661 -0.20145 -0.18672 -0.16527 -0.10510 -0.06050 -0.05723 -0.04353 -0.03687 -0.01569 -0.01349 0.00406 0.03089 0.05282 0.07677 0.08312 0.08486 0.08899 0.09349 0.09724 0.10107 0.10839 0.11106 0.11415 0.11860 0.12139 0.12379 0.12650 0.12891 0.13017 0.13466 0.14215 0.14671 0.15046 0.15628 0.15681 0.16561 0.16686 0.17077 0.17240 0.17704 0.18459 0.18806 0.18974 0.19376 0.19835 0.20053 0.20419 0.20988 0.21630 0.21939 0.21973 0.22368 0.23032 0.23256 0.23659 0.24469 0.24739 0.25274 0.25636 0.25950 0.26485 0.26790 0.27414 0.28036 0.28354 0.28779 0.29164 0.29622 0.29866 0.30406 0.30771 0.31007 0.31623 0.32006 0.32437 0.32681 0.33915 0.34470 0.34760 0.35052 0.35349 0.35717 0.35994 0.36206 0.36323 0.36728 0.37045 0.37323 0.37485 0.37834 0.38157 0.38553 0.38634 0.39091 0.39474 0.39753 0.40381 0.40997 0.41274 0.41306 0.41714 0.42222 0.42372 0.43103 0.43503 0.44525 0.45025 0.45377 0.45845 0.46173 0.46782 0.47430 0.48868 0.50288 0.50656 0.51048 0.51888 0.52605 0.53602 0.54401 0.54654 0.55400 0.56430 0.56796 0.57006 0.57935 0.58511 0.59549 0.60296 0.61960 0.62470 0.63388 0.63769 0.63953 0.64712 0.66822 0.67775 0.67876 0.68911 0.69941 0.70280 0.71713 0.74091 0.74366 0.75513 0.77275 0.77823 0.79783 0.81205 0.81399 0.82328 0.84000 0.85118 0.86975 0.88411 0.88637 0.89436 0.90454 0.91446 0.92051 0.93386 0.94110 0.94796 0.96026 0.96565 0.97043 0.97742 0.98572 0.98752 1.00415 1.01809 1.02263 1.03021 1.04389 1.05414 1.05799 1.06306 1.07652 1.09060 1.09663 1.10848 1.12073 1.12389 1.13284 1.14018 1.14612 1.15768 1.16582 1.17578 1.19498 1.19941 1.20964 1.22376 1.23827 1.27423 1.28426 1.29544 1.31071 1.35658 1.37238 1.38441 1.41483 1.42629 1.44049 1.45407 1.49463 1.51543 1.53136 1.74164 5.87920 5.91272 5.91356 8.83008 22.26436 22.31387 22.44021 22.49960 22.51304 22.52345 22.54558 22.55655 22.55805 22.58698 22.59591 22.62839 22.63359 22.64328 22.65527 22.67237 22.68038 22.68736 22.70214 22.72151 22.75691 22.76683 22.78568 22.79110 31.52369 31.54778 31.55241 41.53033 217.73483 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 53 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 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 -0.072986 -0.409770 -0.137788 -0.503499 -0.019611 -0.467524 0.351159 -0.326862 -0.312442 -0.124645 0.383645 0.310146 0.268725 -0.328240 -0.090056 0.389215 -0.604433 0.410921 -0.438792 -0.681531 -0.672776 -0.545132 -0.098047 -0.390986 -0.432920 -0.406244 -0.377439 -0.242101 -0.239377 0.234006 0.234578 0.191523 0.225421 0.188753 0.202601 0.304654 0.316763 0.210161 0.269483 0.227826 0.207782 0.212188 0.227810 0.210564 0.208536 0.271407 0.287093 0.241725 0.248046 0.239414 0.385570 0.231561 0.231928 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 28 29 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 C C C -0.072986 -0.024201 -0.137788 -0.186736 -0.019611 0.001060 0.351159 0.090082 0.078911 -0.124645 0.383645 0.310146 0.268725 -0.023586 -0.090056 0.389215 -0.394272 0.410921 -0.169309 -0.033735 -0.025866 -0.273726 -0.098047 -0.103893 -0.191195 -0.158199 -0.138025 -0.010540 -0.007449 0.00000 -2.85984433e-01 1.88703555e-01 6.14492379e-01 5.29417051e+02 2.68318661e+00 2.92241496e+02 -3.51704236e+01 3.16858705e+01 2.10062956e+02 -4.7920 -0.0024 -0.0014 -0.0008 2.4887 6.0541 12.4446 22.1489 29.4035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0209 22.1257 29.3978 36.4324 49.4572 56.8876 75.7554 86.1816 97.2411 106.1615 113.5309 134.1561 167.3865 179.1098 190.9560 198.0723 208.9282 230.4253 246.9799 261.8695 275.0061 288.6184 291.1001 306.5727 315.8664 347.3538 351.6542 362.7424 373.1865 388.7887 408.0683 419.7590 434.8740 459.2241 473.9808 482.4819 500.3240 507.0867 542.1916 550.7839 558.9301 574.4454 582.9635 602.9302 616.0761 623.0884 642.5642 681.0507 716.1953 737.6279 752.0031 757.1486 766.3437 771.8178 783.8186 796.3571 802.3740 802.9704 840.2479 852.2289 857.0867 860.5878 868.2306 890.6696 895.9848 908.6106 928.6479 929.7264 949.7634 960.4732 970.2221 992.9580 997.4648 1004.2803 1016.2098 1044.8790 1066.8485 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