Gaussian 09 GINC-KIMIK2034 CBGUSER 000042333 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 313.65379999999976 0 1 AuxInfo=1/0/N:20,14,12,23,21,9,13,10,11,7,8,19,17,22,15,18,16,1,5,4,6,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s9;s6s12;s5;s6;s3s6;s2s16;s2s15;s15;s17;s18;s1s19;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9188.inp" -scrdir="/scratch/" chk=000042333.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000042333 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 35 16 16 14 14 14 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 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 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 0 2 2 2 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 20 21 21 22 23 22 17 18 16 7 8 9 10 11 14 13 15 16 10 24 25 11 26 27 12 28 29 30 31 32 33 13 34 35 36 37 38 39 40 18 19 17 20 41 21 22 42 43 44 45 23 46 23 47 1.7222 1.418 1.3685 1.2306 1.468 1.468 1.4614 1.468 1.468 1.4616 1.4576 1.4245 1.3966 1.5326 1.0942 1.0984 1.5325 1.0985 1.0969 1.5315 1.0978 1.0975 1.0968 1.0987 1.0985 1.0968 1.5275 1.0958 1.0982 1.094 1.097 1.0956 1.096 1.0957 1.3996 1.4021 1.5279 1.5244 1.0992 1.3971 1.398 1.0853 1.096 1.0953 1.0946 1.3919 1.0867 1.3923 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 8 10 10 11 13 13 15 4 4 4 10 10 24 4 4 4 11 11 26 4 4 4 12 12 28 5 5 5 7 7 30 5 5 5 8 8 32 9 9 9 13 13 34 6 6 6 12 12 36 5 5 5 38 38 39 6 6 18 3 3 6 2 2 2 16 16 20 2 2 15 15 15 22 17 17 17 43 43 44 18 18 23 1 1 19 21 21 22 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 18 8 9 9 11 14 14 15 16 16 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 18 19 19 6 17 17 16 20 41 20 41 41 15 21 21 22 42 42 43 44 45 44 45 45 23 46 46 19 23 23 22 47 47 112.3629 110.4128 110.8104 110.8107 110.446 110.807 110.8012 119.8253 120.0873 120.0462 110.8421 111.635 111.0494 105.8084 109.7328 107.5898 110.8628 110.9053 109.7786 109.6265 108.2635 107.3009 111.9478 111.1713 109.4954 109.0931 108.0164 106.942 110.8549 109.699 110.8874 108.3538 109.6458 107.2995 110.8802 110.8847 109.7464 109.6113 108.3137 107.3025 114.3958 111.7207 106.9563 110.582 108.414 104.1332 112.543 111.3025 107.0798 112.3422 108.6207 104.4525 110.5321 112.2521 110.5284 108.3446 106.6526 108.3338 118.8954 122.6143 118.4406 124.7467 121.7776 113.2923 114.1613 107.2944 108.6525 111.2215 107.3772 107.9561 122.2572 116.5985 121.0611 120.5593 121.8371 117.6015 110.7764 110.5834 111.6469 106.9012 108.23 108.5421 119.8667 120.4826 119.6503 119.9149 119.8258 120.2575 119.8 119.2844 120.915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 15 15 15 16 16 16 13 13 16 16 13 13 15 15 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 9 9 9 34 34 34 35 35 35 6 6 19 19 6 6 18 18 3 3 3 6 6 6 2 2 2 16 16 16 41 41 41 2 2 15 15 15 15 42 42 18 18 46 46 1 1 19 19 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 17 17 17 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 16 20 41 15 21 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 7 30 31 7 30 31 8 32 33 8 32 33 38 39 40 38 39 40 12 36 37 12 36 37 18 19 18 19 3 17 3 17 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 13 34 35 13 34 35 13 34 35 6 36 37 6 36 37 6 36 37 2 21 2 21 22 42 22 42 2 20 41 2 20 41 43 44 45 43 44 45 43 44 45 23 46 23 46 1 23 1 23 22 47 22 47 21 47 21 47 50.4627 174.1866 -69.3333 -29.8121 153.4753 -56.802 -174.4856 65.4485 -179.9626 62.3537 -57.7122 56.7594 -65.2704 176.3272 179.9199 57.8901 -60.5123 -60.6283 61.6653 179.6098 176.4411 -61.2653 56.6791 -56.7 -176.3237 65.3366 -179.8693 60.5069 -57.8327 56.6601 -65.3482 176.2805 179.8328 57.8246 -60.5468 -177.4373 61.4742 -59.5979 59.5986 -61.4898 177.4381 83.5902 -43.54 -157.1213 -94.0767 138.7931 25.2118 -169.2059 8.1884 8.462 -174.1437 5.2458 -169.8903 -172.4158 12.448 57.0225 177.449 -65.7365 178.2077 -61.3659 55.4486 -65.9922 54.4342 171.2487 -56.935 65.814 -177.4097 65.8388 -171.4122 -54.6359 -177.4069 -54.6578 62.1184 -59.4367 67.1606 -179.4958 177.0913 -56.3114 57.0322 61.1884 -172.2142 -58.8706 178.5698 -54.8554 60.1825 51.3855 177.9603 -67.0018 -62.1877 64.3871 179.4251 -0.0799 176.4885 -177.5839 -1.0155 -177.4458 2.0249 -0.0402 179.4305 142.1824 20.6 -97.3077 -42.5185 -164.1008 77.9915 -63.8153 54.5197 175.4841 61.6897 -179.9752 -59.0108 179.2467 -62.4183 58.5462 178.1916 -2.0505 1.4369 -178.8052 -179.808 0.6768 0.6994 -178.8158 -0.781 179.504 179.459 -0.256 -179.778 -0.0678 -0.2624 179.4479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 282 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15069 LenP2D= 46422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.25D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00418 0.00524 0.00667 0.00785 0.00877 0.00946 0.00979 0.01080 0.01153 0.01373 0.01416 0.01760 0.01877 0.02011 0.02085 0.02104 0.02129 0.02153 0.02162 0.02177 0.02194 0.02628 0.02843 0.03142 0.03925 0.04380 0.04406 0.04531 0.04613 0.04816 0.04846 0.04958 0.05101 0.05445 0.05452 0.05619 0.05729 0.05741 0.05756 0.06147 0.06176 0.07085 0.07528 0.07785 0.08190 0.08568 0.08928 0.09006 0.09065 0.09115 0.09174 0.09428 0.09612 0.09675 0.12245 0.12669 0.12936 0.13323 0.14221 0.15723 0.15803 0.15910 0.15993 0.16000 0.16000 0.16002 0.16018 0.16049 0.16287 0.16414 0.16854 0.18806 0.19597 0.20050 0.20422 0.21493 0.21987 0.22706 0.23537 0.24247 0.24909 0.24980 0.25027 0.26045 0.27452 0.27929 0.28423 0.29229 0.29542 0.29859 0.30239 0.30456 0.32930 0.33500 0.33753 0.33847 0.33851 0.33875 0.33912 0.33953 0.33998 0.34027 0.34033 0.34074 0.34079 0.34104 0.34156 0.34165 0.34179 0.34219 0.34287 0.34325 0.34456 0.34864 0.35079 0.35194 0.35328 0.35513 0.35743 0.36165 0.36423 0.37051 0.37725 0.39193 0.40402 0.41988 0.43368 0.44674 0.45036 0.46055 0.46891 0.48504 0.49794 0.88482 RFO step: Lambda=-2.51114389D-07. 1 2 3 0.00186235 0.00000193 0.00000000 0.00000061 0.00000007 0.00000007 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 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 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 3.44992 2.81906 2.65635 2.39254 2.80982 2.80532 2.80169 2.80078 2.79874 2.78629 2.80992 2.69818 2.64641 2.90477 2.08685 2.11518 2.90397 2.11552 2.09132 2.91771 2.11888 2.09499 2.09019 2.11694 2.11827 2.09093 2.91654 2.08931 2.09243 2.08587 2.07835 2.08836 2.11676 2.08809 2.69527 2.67715 2.91468 2.88018 2.10271 2.65755 2.65799 2.06246 2.08327 2.08359 2.08184 2.66996 2.06674 2.65817 2.06505 1.98517 1.92470 1.98071 1.95091 1.92529 1.96340 1.96430 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2.90387 2.11566 2.09137 2.91763 2.11900 2.09506 2.09022 2.11705 2.11840 2.09096 2.91668 2.08939 2.09230 2.08602 2.07827 2.08836 2.11688 2.08809 2.69538 2.67708 2.91489 2.88006 2.10274 2.65746 2.65804 2.06249 2.08323 2.08354 2.08191 2.67004 2.06676 2.65821 2.06506 1.98483 1.92474 1.98112 1.95074 1.92527 1.96345 1.96435 2.11432 2.05038 2.11718 1.92654 1.90886 1.93797 1.89440 1.90250 1.89275 1.92930 1.94496 1.89686 1.89567 1.91008 1.88628 1.97562 1.95281 1.87095 1.89482 1.90420 1.86146 1.93274 1.89805 1.94722 1.90661 1.89535 1.88290 1.92487 1.94662 1.89843 1.89696 1.91025 1.88610 1.94917 1.93226 1.89084 1.89626 1.93057 1.86298 1.95921 1.91168 1.87532 1.93932 1.90611 1.86888 1.91437 1.97914 1.91350 1.88502 1.88529 1.88400 2.07553 2.13794 2.06857 2.13631 2.12739 2.01804 1.93644 1.86481 1.87639 1.96873 1.88192 1.93392 2.10141 2.06645 2.11399 2.08229 2.11631 2.08454 1.92610 1.91824 1.91583 1.90245 1.88901 1.91189 2.10099 2.06982 2.11236 2.06268 2.08094 2.13954 2.06086 2.11066 2.11165 0.87729 3.02983 -1.17657 -0.55346 2.64297 -0.99620 -3.07931 1.11575 3.08276 0.99965 -1.08848 1.00575 -1.10411 3.10231 -3.05626 1.11707 -0.95970 -1.13413 1.01358 3.04851 2.95864 -1.17684 0.85809 -1.00628 -3.10141 1.10706 3.06778 0.97264 -1.10207 1.00960 -1.09998 3.10466 -3.06495 1.10865 -0.96990 -3.08153 1.09281 -1.01410 1.01367 -1.09518 3.08109 1.40661 -0.75634 -2.78067 -1.68081 2.43942 0.41510 -2.86801 0.22132 0.21733 -2.97653 0.03995 -3.04503 -3.04738 0.15083 0.99942 3.08943 -1.14432 3.09127 -1.10191 0.94753 -1.13353 0.95648 3.00592 -1.01344 1.12558 -3.10135 1.12549 -3.01868 -0.96242 -3.10206 -0.96304 1.09321 -0.88864 1.22684 -3.01908 -3.06807 -0.95259 1.08467 1.19288 -2.97482 -0.93756 3.13756 -0.99814 1.05963 1.00131 -3.13439 -1.07661 -1.03820 1.10928 -3.11613 -0.00912 3.07612 -3.10054 -0.01530 -3.08147 0.04995 0.00805 3.13948 2.51379 0.42222 -1.71890 -0.68409 -2.77567 1.36640 -1.03945 1.05927 -3.12001 1.09293 -3.09154 -0.98763 -3.07850 -0.97978 1.12413 3.09545 -0.04205 0.00911 -3.12839 3.13947 0.00544 0.00786 -3.12617 0.00432 -3.14154 -3.14147 -0.00414 3.13752 0.00020 -0.01170 3.13416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.007844 0.001862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.958763e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 20 21 21 22 23 22 17 18 16 7 8 9 10 11 14 13 15 16 10 24 25 11 26 27 12 28 29 30 31 32 33 13 34 35 36 37 38 39 40 18 19 17 20 41 21 22 42 43 44 45 23 46 23 47 1.8256 1.4918 1.4057 1.2661 1.4869 1.4845 1.4826 1.4821 1.481 1.4744 1.4869 1.4278 1.4004 1.5371 1.1043 1.1193 1.5367 1.1195 1.1067 1.544 1.1213 1.1086 1.1061 1.1202 1.1209 1.1065 1.5434 1.1056 1.1073 1.1038 1.0998 1.1051 1.1201 1.105 1.4263 1.4167 1.5424 1.5241 1.1127 1.4063 1.4065 1.0914 1.1024 1.1026 1.1017 1.4129 1.0937 1.4066 1.0928 -DE/DX = 0.0001|-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 = -0.0001|-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 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 17 7 7 8 10 10 11 13 13 15 4 4 4 10 10 24 4 4 4 11 11 26 4 4 4 12 12 28 5 5 5 7 7 30 5 5 5 8 8 32 9 9 9 13 13 34 6 6 6 12 12 36 5 5 5 38 38 39 6 6 18 3 3 6 2 2 2 16 16 20 2 2 15 15 15 22 17 17 17 43 43 44 18 18 23 1 1 19 21 21 22 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 18 8 9 9 11 14 14 15 16 16 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 38 39 40 39 40 40 18 19 19 6 17 17 16 20 41 20 41 41 15 21 21 22 42 42 43 44 45 44 45 45 23 46 46 19 23 23 22 47 47 113.7418 110.2775 113.4865 111.7788 110.3112 112.4946 112.5459 121.1543 117.463 121.3081 110.3899 109.3737 111.0358 108.5318 109.0049 108.4456 110.5391 111.4389 108.6851 108.6127 109.4375 108.0776 113.1904 111.8872 107.2143 108.5542 109.0976 106.6586 110.7334 108.7524 111.5701 109.2398 108.5982 107.8802 110.2894 111.5357 108.7735 108.6875 109.4446 108.0639 111.7042 110.7112 108.3374 108.6504 110.5987 106.7251 112.2411 109.5487 107.4424 111.1242 109.2176 107.0647 109.6867 113.3987 109.638 108.0052 108.0085 107.9474 118.9164 122.5033 118.5143 122.4001 121.8776 115.64 110.9815 106.836 107.5086 112.7978 107.8295 110.7826 120.4222 118.3771 121.1242 119.3108 121.2689 119.4177 110.3709 109.894 109.779 108.9922 108.2366 109.5386 120.381 118.5931 121.0255 118.1818 119.2291 122.5877 118.0752 120.9277 120.9966 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 18 18 18 17 17 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 15 15 15 16 16 16 13 13 16 16 13 13 15 15 4 4 4 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 9 9 9 34 34 34 35 35 35 6 6 19 19 6 6 18 18 3 3 3 6 6 6 2 2 2 16 16 16 41 41 41 2 2 15 15 15 15 42 42 18 18 46 46 1 1 19 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 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 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 17 17 17 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 16 20 41 15 21 10 24 25 10 24 25 11 26 27 11 26 27 12 28 29 12 28 29 7 30 31 7 30 31 8 32 33 8 32 33 38 39 40 38 39 40 12 36 37 12 36 37 18 19 18 19 3 17 3 17 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 13 34 35 13 34 35 13 34 35 6 36 37 6 36 37 6 36 37 2 21 2 21 22 42 22 42 2 20 41 2 20 41 43 44 45 43 44 45 43 44 45 23 46 23 46 1 23 1 23 22 47 22 47 21 47 21 50.1597 173.5011 -67.54 -31.6433 151.5018 -57.0755 -176.4248 63.9334 176.6389 57.2897 -62.3522 57.6188 -63.2647 177.7411 -175.1425 63.9739 -55.0203 -64.9865 58.0496 174.6583 169.5256 -67.4382 49.1704 -57.654 -177.6941 63.4329 175.7771 55.737 -63.136 57.8503 -63.0224 177.8852 -175.6096 63.5177 -55.5747 -176.5554 62.6121 -58.1114 58.0847 -62.7478 176.5286 80.661 -43.2825 -159.2571 -96.2381 139.8184 23.8438 -164.381 12.6187 12.3984 -170.6019 2.2997 -174.4561 -174.5943 8.6499 57.2606 177.0088 -65.5684 177.1187 -63.1331 54.2897 -64.9507 54.7975 172.2203 -58.066 64.4945 -177.6954 64.4845 -172.955 -55.1449 -177.7361 -55.1756 62.6345 -50.9507 70.2789 -173.0135 -175.8109 -54.5813 62.1263 68.3268 -170.4437 -53.736 179.7053 -57.2333 60.6603 57.2879 -179.6507 -61.7571 -59.5411 63.5202 -178.5861 -0.5087 176.2587 -177.6292 -0.8618 -176.5658 2.853 0.4454 179.8642 144.0953 24.2489 -98.4005 -39.1303 -158.9767 78.3738 -59.6751 60.5602 -178.9025 62.5328 -177.2319 -56.6946 -176.4855 -56.2502 64.2871 177.3504 -2.4159 0.5185 -179.2478 179.8807 0.3178 0.451 -179.1119 0.2409 -180.0001 -179.9986 -0.2395 179.7762 0.0174 -0.6653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.65379999999976 AuxInfo=1/0/N:20,14,12,23,21,9,13,10,11,7,8,19,17,22,15,18,16,1,5,4,6,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s9;s6s12;s5;s6;s3s6;s2s16;s2s15;s15;s17;s18;s1s19;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.868000 0.000000 7.507285 3.536065 0.000000 7.626480 7.015238 4.518780 0.000000 10.509363 9.221096 6.058415 2.891137 0.000000 5.183446 2.819780 2.328953 4.365940 6.789533 0.000000 8.529602 6.945448 4.112235 1.467965 2.470986 4.616600 0.000000 8.482493 8.457010 5.935806 1.468007 2.471290 5.761231 2.411059 0.000000 6.432890 6.434891 4.654981 1.461385 4.245543 3.860553 2.411409 2.411448 0.000000 9.826079 7.913335 4.668310 2.470741 1.468031 5.645172 1.532563 2.857154 3.774104 0.000000 9.785693 9.269180 6.334641 2.471003 1.468043 6.614925 2.857100 1.532466 3.774246 2.411627 0.000000 5.683966 4.919098 3.540045 2.480731 5.193429 2.482951 2.918612 3.784370 1.531463 4.324683 4.950756 0.000000 5.384569 4.264642 2.841622 3.031728 5.629371 1.457589 3.583083 4.363884 2.571216 4.662441 5.286870 1.527517 0.000000 11.790299 10.228325 6.873382 4.245094 1.461613 7.876692 3.774453 3.774561 5.653206 2.411601 2.411527 6.525039 6.786704 0.000000 4.013758 2.424114 3.594103 5.449666 8.058368 1.424459 5.839419 6.769744 4.656051 6.978948 7.774818 3.271074 2.493781 9.205575 0.000000 6.429858 2.473560 1.230600 4.895638 6.877689 1.396614 4.765426 6.342839 4.693116 5.562393 6.962375 3.349489 2.473087 7.812242 2.443729 0.000000 6.599163 1.417957 2.414353 6.414778 8.368773 2.443865 6.262578 7.860864 6.119715 7.021008 8.478402 4.692854 3.808659 9.247590 2.734250 1.527875 0.000000 4.501820 1.368488 4.020441 6.670202 9.157985 2.432051 6.868889 8.042549 5.896365 7.973476 9.005055 4.425819 3.758932 10.265337 1.399642 2.805868 2.315154 0.000000 2.705891 3.679420 4.801656 5.626711 8.425454 2.479529 6.305945 6.769959 4.626845 7.530840 7.924081 3.506074 2.911558 9.644974 1.402136 3.740113 4.114033 2.407122 0.000000 8.049352 2.370593 2.787700 7.210858 8.778619 3.754785 6.767686 8.659759 7.079011 7.346569 9.120225 5.696411 4.987405 9.525356 4.192600 2.518827 1.524436 3.620239 5.588015 0.000000 3.993464 2.352992 5.414796 7.806455 10.407690 3.722381 8.094886 9.121019 6.882020 9.271718 10.180628 5.467762 4.918458 11.562056 2.434865 4.202512 3.553877 1.397066 2.788541 4.705000 0.000000 1.722189 4.146044 6.017156 6.939658 9.772992 3.751425 7.628476 8.024977 5.837018 8.897535 9.240333 4.760041 4.304771 11.017397 2.431811 4.874457 4.915197 2.779636 1.398019 6.343280 2.408804 0.000000 2.699968 3.634924 6.273160 7.923951 10.684575 4.235569 8.429932 9.113913 6.858351 9.684085 10.285642 5.608595 5.137512 11.903551 2.812535 5.060965 4.694296 2.413699 2.419661 5.976620 1.391908 1.392350 0.000000 8.203657 5.982878 3.102441 2.129897 3.378638 3.855138 1.094152 3.375428 2.706651 2.111763 3.828734 2.588208 3.091916 4.519344 5.133482 3.807744 5.268094 6.037651 5.799702 5.697439 7.311783 7.121808 7.786361 0.000000 8.867982 7.422717 4.841084 2.125971 2.771738 5.257021 1.098425 2.722127 2.663328 2.166110 3.300619 3.275938 4.286325 4.112698 6.366988 5.437689 6.884165 7.340666 6.778493 7.329806 8.496684 8.024167 8.802993 1.769209 0.000000 8.820445 8.939175 6.554102 2.124287 2.769334 6.347811 2.718623 1.098504 2.662592 3.297658 2.164727 4.112564 4.998353 4.110604 7.283049 6.945387 8.452580 8.517025 7.240163 9.210239 9.540818 8.426812 9.502148 3.739795 2.568921 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1.486893 2.484450 4.706695 0.000000 8.424308 8.439749 5.864532 1.484513 2.476562 5.730129 2.438154 0.000000 6.533914 6.415924 4.601591 1.482589 4.306445 3.881751 2.483147 2.456631 0.000000 9.859666 7.956839 4.604562 2.483193 1.482108 5.644529 1.537137 2.875760 3.829609 0.000000 9.609761 9.209364 6.225186 2.483150 1.481030 6.515672 2.883179 1.536717 3.812956 2.431867 0.000000 5.792724 4.889822 3.527539 2.526815 5.297960 2.515995 3.071906 3.839179 1.543985 4.436367 4.995493 0.000000 5.505292 4.289368 2.776288 2.955246 5.515319 1.486944 3.578360 4.271946 2.555064 4.568827 5.124710 1.543364 0.000000 11.728884 10.287039 6.849334 4.299353 1.474442 7.873476 3.812965 3.807685 5.742060 2.458208 2.458046 6.659433 6.702243 0.000000 4.106862 2.457770 3.630997 5.436387 8.033186 1.427814 5.951689 6.726038 4.680201 6.989154 7.652681 3.295774 2.538973 9.192470 0.000000 6.535835 2.500419 1.266077 4.882977 6.863378 1.400421 4.834376 6.322112 4.697047 5.563234 6.887965 3.369332 2.468368 7.829839 2.465342 0.000000 6.790417 1.491780 2.458543 6.420283 8.356351 2.491874 6.333977 7.859177 6.146463 7.018685 8.412599 4.725426 3.861151 9.259436 2.821803 1.542382 0.000000 4.611840 1.405682 4.110375 6.679372 9.187219 2.458111 7.007493 8.031553 5.916263 8.032586 8.932827 4.435421 3.817207 10.314379 1.426277 2.857871 2.426910 0.000000 2.781489 3.735617 4.828743 5.610641 8.369536 2.493895 6.425156 6.703557 4.678691 7.523627 7.756978 3.563074 2.971735 9.585578 1.416687 3.766623 4.214105 2.443448 0.000000 8.230890 2.421863 2.867790 7.198963 8.795223 3.792304 6.808003 8.656712 7.055819 7.362713 9.091261 5.679683 5.008894 9.588675 4.262413 2.554145 1.524125 3.709389 5.673762 0.000000 4.104153 2.415105 5.516036 7.819030 10.443480 3.755013 8.251184 9.107316 6.908553 9.342879 10.099978 5.481544 4.986930 11.611269 2.466893 4.263577 3.676865 1.406316 2.829846 4.817133 0.000000 1.825620 4.190975 6.054565 6.931481 9.734639 3.762169 7.762402 7.967928 5.888120 8.908128 9.082116 4.801406 4.367396 10.970946 2.436465 4.899967 5.012989 2.786277 1.406548 6.427629 2.417761 0.000000 2.796328 3.715541 6.373050 7.944746 10.706775 4.283897 8.601216 9.094129 6.911234 9.751544 10.182650 5.650732 5.227426 11.927316 2.858135 5.133303 4.835300 2.446173 2.467435 6.105484 1.412883 1.406643 0.000000 8.389487 6.078946 3.108498 2.125970 3.426128 3.958735 1.104312 3.395021 2.716028 2.159009 3.866620 2.696256 3.094517 4.609201 5.254885 3.895015 5.347420 6.180024 5.928012 5.739710 7.468853 7.257725 7.959104 0.000000 9.205763 7.644129 4.904650 2.158355 2.772406 5.464545 1.119307 2.743565 2.787485 2.176286 3.322033 3.521502 4.379184 4.109764 6.620369 5.611273 7.063660 7.620126 7.051082 7.451262 8.807284 8.321006 9.136684 1.804036 0.000000 8.940237 9.023472 6.536389 2.161459 2.753559 6.421681 2.743499 1.119487 2.773870 3.305827 2.170923 4.252549 5.000432 4.091870 7.371164 7.006318 8.535243 8.630607 7.330605 9.262203 9.667471 8.535457 9.638998 3.761251 2.573266 0.000000 7.863387 8.619087 6.341091 2.116877 3.430075 5.837878 3.392562 1.106681 2.654729 3.868687 2.172124 4.041193 4.351377 4.620118 6.668598 6.623004 8.125112 8.043147 6.426085 9.077955 9.016146 7.618369 8.842567 4.222827 3.753117 1.801910 0.000000 7.052901 6.979059 5.307102 2.166724 4.573825 4.686584 2.767009 2.809177 1.121261 4.204396 4.234923 2.177811 3.512119 6.047944 5.395268 5.433770 6.830001 6.520630 5.381857 7.627310 7.441770 6.473279 7.434378 3.080294 2.601937 2.661697 3.123646 0.000000 5.962930 6.830794 5.317259 2.097607 4.827358 4.219381 3.410634 2.586394 1.108619 4.580570 4.005761 2.175541 2.860405 6.216772 4.794861 5.249793 6.646514 6.125326 4.473063 7.714675 6.983834 5.599704 6.771727 3.735592 3.748570 2.984837 2.298015 1.788561 0.000000 10.689513 8.258965 4.831185 3.434354 2.115201 6.209407 2.169495 3.865296 4.642138 1.106080 3.385870 5.098835 5.302767 2.667370 7.586749 5.916859 7.278728 8.502074 8.257072 7.396940 9.843216 9.629775 10.370247 2.504556 2.464071 4.100582 4.907683 4.867484 5.503055 0.000000 9.609546 7.554605 4.097274 2.768687 2.161566 5.237117 2.171656 3.315893 4.122666 1.120238 2.742051 4.507638 4.254062 2.774992 6.614225 5.076333 6.489284 7.650272 7.199370 6.874567 8.987828 8.604471 9.430047 2.442879 3.094600 4.020160 4.116607 4.740775 4.772303 1.799779 0.000000 9.331239 8.927940 5.940612 2.762114 2.160732 6.209012 3.313625 2.172979 4.099864 2.738204 1.120938 5.082322 4.871299 2.777812 7.343475 6.568115 8.048160 8.635449 7.449856 8.789584 9.809363 8.787969 9.893611 4.100326 4.026468 3.092893 2.465229 4.763902 4.183108 3.750154 2.571112 0.000000 10.288454 10.269103 7.330536 3.435779 2.114829 7.543706 3.875936 2.172060 4.620170 3.386692 1.106471 5.928512 6.120223 2.666587 8.625029 7.973538 9.499054 9.937003 8.623400 10.196668 11.063140 9.907801 11.065154 4.909583 4.123183 2.463176 2.518878 4.915588 4.663859 4.212014 3.752936 1.802761 0.000000 6.597563 4.689424 3.116647 2.884444 5.305514 2.735628 2.862698 4.280857 2.194016 4.254554 5.310372 1.105616 2.166963 6.632089 3.653739 3.157620 4.471578 4.535869 4.239100 5.165391 5.664739 5.425047 6.061708 2.204537 3.177850 4.568328 4.720639 2.485458 3.095669 4.695958 4.417970 5.489549 6.289695 0.000000 5.012153 4.794627 4.272363 3.454963 6.289935 2.784058 4.087557 4.603154 2.164638 5.503835 5.894290 1.107268 2.193281 7.685529 3.066914 3.833241 4.966487 4.131090 3.069390 6.006925 4.955129 4.111737 4.961501 3.735155 4.378364 4.900717 4.640485 2.499708 2.446400 6.152098 5.609433 6.007833 6.751040 1.775680 0.000000 4.901409 4.870217 3.715482 3.232120 5.824134 2.127848 4.203431 4.285286 2.798232 5.097435 5.159867 2.197323 1.103795 6.984525 2.730983 3.295697 4.534117 4.139348 2.669195 5.825236 5.130809 4.036826 5.106749 3.945116 5.019304 5.100450 4.086120 3.837617 2.661500 5.964998 4.725594 4.789566 6.057488 3.095225 2.571963 0.000000 6.517690 4.778495 2.335698 2.607922 4.749431 2.097855 3.012545 3.932463 2.794428 3.721790 4.492847 2.170024 1.099818 5.820003 3.394309 2.514680 4.015762 4.554889 3.971922 4.974323 5.825210 5.375130 6.185551 2.531344 3.985701 4.762170 4.177977 3.787503 3.251676 4.449482 3.255124 4.152174 5.546952 2.499824 3.093822 1.772131 0.000000 12.274444 11.237261 7.866333 4.899360 2.119690 8.735229 4.599732 4.092164 6.288557 3.410074 2.697973 7.368973 7.481843 1.105114 10.005793 8.795665 10.252974 11.184723 10.286346 10.640595 12.445565 11.649015 12.674590 5.504913 4.764444 4.233797 4.779680 6.519302 6.641214 3.665949 3.789544 3.128162 2.429826 7.423375 8.341447 7.662855 6.663334 0.000000 11.670380 10.145913 6.671843 4.592888 2.177262 7.747476 4.232584 4.231093 6.074962 2.796182 2.797481 6.859391 6.645759 1.120140 9.073825 7.651056 9.024778 10.186725 9.491405 9.373929 11.496415 10.885795 11.831878 4.887371 4.768628 4.755785 4.906336 6.558668 6.484868 3.095675 2.646280 2.650843 3.096044 6.892442 7.915425 6.863885 5.683102 1.800349 0.000000 12.418491 10.509681 6.997668 4.898225 2.118968 8.276710 4.095351 4.591228 6.294736 2.697098 3.409045 7.099877 7.211431 1.104972 9.641506 8.076305 9.449816 10.670205 10.157337 9.607389 12.002126 11.549015 12.422037 4.767346 4.249007 4.741450 5.510886 6.503281 6.907873 2.429770 3.122840 3.790991 3.664914 6.903957 8.141757 7.631376 6.303551 1.788093 1.799575 0.000000 6.772836 2.112410 3.020239 6.870161 8.745711 2.893511 6.910815 8.243542 6.682927 7.464322 8.703974 5.337352 4.218353 9.564874 3.078275 2.160558 1.112704 2.731739 4.324788 2.182786 3.826151 5.060702 4.893900 5.994878 7.744033 9.021812 8.418942 7.480987 7.060265 7.795837 6.798212 8.205207 9.771379 5.254626 5.595204 4.680214 4.313218 10.544920 9.209453 9.821019 0.000000 2.881088 4.641070 5.020680 4.956751 7.727122 2.764271 5.963353 5.899335 4.044258 7.034528 6.975379 3.229830 2.666122 8.951331 2.191637 4.147327 4.893147 3.446215 1.091405 6.347549 3.920780 2.162766 3.442802 5.639270 6.601529 6.551704 5.507118 4.815364 3.644928 7.866581 6.737625 6.665306 7.775315 4.123401 2.817042 2.033409 3.648845 9.574683 8.870465 9.605672 4.982444 0.000000 8.442518 2.663085 3.012927 7.076246 8.677014 3.994487 6.558163 8.550486 6.853377 7.226031 9.065519 5.478540 5.107563 9.536614 4.496298 2.830524 2.169804 3.951253 5.896117 1.102420 5.033445 6.646505 6.317738 5.459171 7.055932 9.036106 9.047264 7.276512 7.607631 7.171917 6.897215 8.898511 10.165862 4.795954 5.765270 6.037294 5.125228 10.583111 9.446554 9.484527 3.098205 6.559493 0.000000 8.589827 2.663414 3.938579 8.263395 9.883539 4.624109 7.907522 9.720746 8.068267 8.452836 10.160773 6.649306 5.943654 10.651287 4.840177 3.503774 2.163867 4.014650 6.208173 1.102586 4.880899 6.773179 6.244067 6.840172 8.545320 10.337686 10.103815 8.638707 8.679922 8.475998 7.935472 9.823529 11.264937 6.172325 6.879631 6.682435 5.973518 11.707704 10.400169 10.662438 2.494341 6.989174 1.795042 0.000000 8.923495 3.390788 2.649745 7.088170 8.359744 4.148759 6.585995 8.498098 7.174037 6.918376 8.749859 5.934143 5.169388 9.012603 4.878381 2.774977 2.161709 4.558035 6.272615 1.101661 5.749127 7.161739 6.975105 5.543628 7.291048 9.146700 8.982799 7.795092 7.873332 6.882888 6.348404 8.401253 9.852280 5.403678 6.439154 5.995099 4.896844 10.088469 8.728200 8.981816 2.544240 6.817646 1.785810 1.800509 0.000000 4.983220 2.612887 6.094945 8.753472 11.314311 4.612055 9.075994 10.082515 7.861811 10.149590 11.051549 6.392091 5.931504 12.458546 3.445337 4.875437 3.993195 2.155460 3.923158 4.869651 1.093670 3.421592 2.187518 8.227673 9.604551 10.621816 10.041953 8.346949 8.002987 10.572793 9.790264 10.767492 12.037998 6.449383 5.879256 6.157650 6.708609 13.329010 12.338434 12.789986 4.142229 5.014251 5.064761 4.704290 5.877812 0.000000 2.935211 4.598448 7.446509 8.955175 11.748612 5.376469 9.642956 10.061775 7.867061 10.818636 11.187364 6.652449 6.292575 12.984131 3.950863 6.200635 5.801013 3.440700 3.455207 6.999112 2.185740 2.180831 1.092775 9.016448 10.143487 10.576264 9.761248 8.336596 7.669382 11.442720 10.511087 10.905056 12.041723 7.069213 5.890208 6.121325 7.264899 13.711585 12.895536 13.491471 5.819589 4.337784 7.200247 7.025977 7.909719 2.538224 0.000000 0.3470492 0.1110178 0.0873948 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= 269 269 270 270 270 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 90654 LenC2= 15050 LenP2D= 46239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.86D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 275 275 275 275 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1435.12154729493 -1435.09086512161 0.030682173327 -1435.38721898897 -0.296353867360 -1435.45844873859 -0.071229749622 -1435.56231761170 -0.103868873106 -1435.56469545124 -0.002377839543 -1435.56515253200 -0.000457080766 -1435.56528121747 -0.000128685466 -1435.56529022264 -0.000009005171 -1435.56542037458 -0.000130151936 -1435.56542076529 -0.000000390709 -1435.56542071170 0.000000053587 -1435.56542121873 -0.000000507035 -1435.56542127007 -0.000000051340 -1435.56542127217 -0.000000002097 -1435.56542127249 -0.000000000314 -1435.56542127249 -0.000000000005 -1435.56542127243 0.000000000063 -1435.56542127 18 1.430916752218e+03 -7.541059037868e+03 2.586887411309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48250707e-02 1.71002283e-01 -2.90678509e-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 17 8 8 7 7 7 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 -0.004820665 0.044729810 -0.005990897 -0.013006935 -0.006675106 0.019371606 0.042655193 -0.016422197 0.000597312 -0.002746489 -0.001823168 -0.006263595 0.005549291 0.001140869 0.005354679 -0.008115187 0.003547401 0.000266301 0.006282090 -0.013101783 -0.009173714 0.004230599 -0.003540760 -0.010734990 -0.011428365 -0.005581825 -0.008684017 -0.001675425 0.005480792 0.010452296 -0.001386601 0.006866010 0.009096882 -0.009426078 0.011031263 0.008845794 0.020054332 -0.009153487 -0.003776038 0.007358856 0.000993418 0.008269245 0.011733955 0.000429168 -0.004348642 -0.034282501 0.020344935 -0.002483258 0.017921001 -0.035712057 -0.011146960 -0.022515176 0.010293699 0.006710509 0.004789927 0.009165094 -0.003044911 -0.000680038 -0.003441217 0.003190056 -0.002533612 -0.000933495 0.000110110 0.007363898 -0.033065748 0.003408490 -0.014956714 0.004670002 0.003537350 -0.007694498 -0.000584711 -0.000978378 0.005081746 0.002914762 0.012109542 0.006119228 0.003716505 0.011556543 -0.003810841 0.004752563 -0.003656693 0.002431860 0.004499936 0.013917662 0.001263944 0.006227524 -0.004814724 0.003281353 -0.004346045 0.003543236 -0.006609100 -0.004023702 -0.011414768 -0.005708341 -0.002230565 -0.012858247 0.006466294 0.002334116 0.000485408 0.002531247 -0.006391401 0.000079425 -0.005240130 0.005187863 0.003476868 -0.004168640 0.006316210 -0.001677129 0.004138341 -0.003558562 -0.000545950 0.004347276 0.004842080 -0.001101231 -0.002094702 -0.005543934 -0.014007010 -0.000017925 -0.005367408 0.003508744 -0.001725850 0.002505416 -0.010414793 0.005137241 0.000963226 -0.001229967 0.003207129 0.000968933 0.004280941 -0.005906505 -0.000494338 -0.002581529 0.003677683 -0.000089615 -0.002532668 -0.001119519 -0.005433167 0.000945216 -0.003952649 0.003592695 0.000345894 0.044729810 0.010157419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1435.58624449889 -1435.58627539656 -0.000030897679 -1435.58627436404 0.000001032528 -1435.58627559349 -0.000001229452 -1435.58627564683 -0.000000053341 -1435.58627565628 -0.000000009453 -1435.58627565860 -0.000000002313 -1435.58627565859 0.000000000000 -1435.58627565864 -0.000000000045 -1435.58627566 9 1.429495865358e+03 -7.495595574850e+03 2.565160411369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.706748 -18.805619 -18.755224 -14.063538 -13.987777 -13.983471 -10.015778 -9.981882 -9.979540 -9.974873 -9.973510 -9.938221 -9.931641 -9.927025 -9.925528 -9.924428 -9.915007 -9.913428 -9.910903 -9.910686 -9.906193 -9.904052 -9.895789 -9.185760 -7.011560 -6.997708 -6.997500 -0.991388 -0.963676 -0.885950 -0.854449 -0.818149 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1.279132 1.288624 1.325719 1.343791 1.409654 1.442192 1.508913 1.527832 1.562202 1.597209 1.705325 1.781171 5.871871 5.904420 5.909153 8.816735 22.256917 22.417862 22.486520 22.504114 22.537881 22.560301 22.574905 22.582384 22.586363 22.605304 22.627527 22.635696 22.641207 22.664291 22.675379 22.685490 22.762518 31.522399 31.534450 31.546883 41.542975 41.560014 217.719938 137.016889 29.116054 29.117273 22.045061 22.049223 22.049617 15.956566 15.958301 15.954859 15.955345 15.956242 15.957642 15.953558 15.954975 15.954490 15.958455 15.957614 15.957686 15.958023 15.957049 15.957650 15.956951 15.955834 21.398114 20.479063 20.497644 20.497503 2.364841 2.546491 2.123071 1.660541 1.806187 1.921957 2.293521 1.584530 1.681153 1.684782 1.460608 1.793913 1.725433 1.527990 1.724667 1.562076 1.508457 1.546628 1.517708 1.415581 1.596886 1.574217 1.333816 1.414374 1.320621 1.100219 1.428594 1.606232 1.158194 1.216751 1.117252 1.103606 1.277773 1.308250 1.175679 1.405026 1.885916 1.582347 1.596372 1.426808 1.334121 1.301988 1.179695 1.421511 1.478037 1.337415 1.279168 1.386141 1.418619 1.330953 1.322784 1.136003 1.968663 1.481640 1.501015 1.694904 2.392955 1.900208 1.867776 2.160034 1.939109 1.668448 1.639997 1.874140 1.626184 1.895022 2.651341 2.203338 1.436594 1.438305 1.336931 1.646313 1.276067 1.266296 1.459102 1.489559 1.290251 1.284973 1.434790 1.308598 1.472443 1.497124 1.296571 1.237027 1.261460 1.372615 1.319060 1.537634 1.467983 1.441362 1.355137 1.386996 1.544598 1.794902 1.148229 1.295168 1.307220 1.244699 1.334593 1.339318 1.334204 1.426414 1.391448 1.614177 1.614767 1.305996 1.281159 1.567525 1.663597 1.455000 1.422432 1.395263 1.329124 1.669363 1.608697 1.596127 1.690218 1.491429 1.648789 1.625555 1.702405 1.758987 1.923833 1.631298 1.403237 1.737314 1.925323 2.142181 1.965804 1.673985 2.103965 1.761206 2.147327 2.045582 2.109554 1.866506 1.895730 2.169259 2.018971 1.900128 1.805632 1.716636 2.132255 2.057970 1.910955 2.357355 1.864564 2.253577 2.297424 2.431637 2.065844 2.187827 2.433429 2.475549 2.141415 2.137164 1.943801 1.944179 1.901425 2.100349 2.399559 2.912799 2.390551 2.216568 2.096194 2.367488 2.010530 2.807239 2.257186 2.969324 2.550171 2.271750 2.709997 2.494128 2.500331 2.911814 2.494165 2.688080 2.738153 2.704675 2.735962 2.674186 2.760494 2.778049 2.817950 2.621351 2.968519 2.830966 2.687918 2.908619 2.827299 2.922947 2.906351 2.935855 2.905347 2.831909 2.985369 2.891512 2.676320 2.915127 2.765394 2.915167 2.789327 2.719710 2.685253 2.770404 2.810457 2.839945 2.841458 2.735563 2.731667 2.623396 2.665030 2.801395 3.085897 2.744478 2.861732 2.816771 2.887861 2.824199 2.711795 2.920822 2.877234 2.852657 3.121606 3.274241 3.173945 3.830822 3.785563 3.862504 5.059757 5.413140 16.519101 16.524716 16.570979 34.865627 57.407821 57.409803 57.402332 57.404325 57.408287 57.403672 57.402292 57.402183 57.408442 57.401394 57.380748 57.396253 57.382090 57.387808 57.392868 57.387431 57.384220 80.071362 80.073285 80.073180 105.843456 105.841555 561.936008 1.429495865358D+03 PT4834.600S 2017-05-15T02:03:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O N N N 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 -0.006502 -0.219619 -0.210377 -0.062879 -0.049297 -0.197693 -0.382860 -0.364502 -0.370931 -0.411862 -0.395751 -0.470805 -0.426671 -0.630894 0.361540 0.152168 -0.154666 0.172559 -0.260750 -0.708651 -0.348540 -0.234143 -0.212555 0.238266 0.199187 0.193072 0.207758 0.202867 0.210846 0.213707 0.196799 0.190684 0.210899 0.255293 0.232376 0.220720 0.284420 0.225529 0.191403 0.227480 0.240997 0.266038 0.233056 0.232048 0.239083 0.263129 0.258025 0.00000 -13.98347 -10.01578 -9.98188 -9.97954 -9.97487 -9.97351 -9.93822 -9.93164 -9.92702 -9.92553 -9.92443 -9.91501 -9.91343 -9.91090 -9.91069 -9.90619 -9.90405 -9.89579 -9.18576 -7.01156 -6.99771 -6.99750 -0.99139 -0.96368 -0.88595 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0.31118 0.31836 0.31929 0.33369 0.33431 0.34436 0.34931 0.34986 0.35352 0.35572 0.35980 0.36381 0.37127 0.37145 0.37467 0.38014 0.38255 0.39291 0.39412 0.39738 0.40401 0.41125 0.42048 0.42200 0.42370 0.43880 0.44370 0.44811 0.46087 0.47618 0.48342 0.48818 0.49156 0.50260 0.51076 0.51314 0.52728 0.54389 0.54680 0.57146 0.59448 0.59802 0.60875 0.61328 0.62694 0.63378 0.63531 0.65102 0.66716 0.68884 0.69822 0.71993 0.72342 0.74930 0.77151 0.78246 0.80084 0.82156 0.83703 0.84329 0.86012 0.86617 0.87354 0.88565 0.90121 0.90768 0.91227 0.92022 0.93069 0.94127 0.94713 0.95279 0.95787 0.97680 0.98778 0.99316 1.00435 1.02778 1.03688 1.04583 1.05604 1.06802 1.07379 1.08096 1.09495 1.09849 1.09976 1.11630 1.13350 1.14915 1.15890 1.16274 1.16547 1.17104 1.19377 1.20700 1.21621 1.23262 1.24958 1.27490 1.27913 1.28862 1.32572 1.34379 1.40965 1.44219 1.50891 1.52783 1.56220 1.59721 1.70532 1.78117 5.87187 5.90442 5.90915 8.81673 22.25692 22.41786 22.48652 22.50411 22.53788 22.56030 22.57491 22.58238 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1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22402 0.97461 1.01029 1.08735 0.92985 1.80307 1.78249 1.80200 0.22730 0.22894 0.22792 0.92731 0.66486 0.90786 0.96684 0.58300 0.97119 1.13238 0.85928 0.94791 0.92255 1.17800 1.01483 1.22264 0.36193 0.22070 0.39897 1.13253 0.85916 0.97380 0.86337 1.09912 1.25469 1.01974 0.26697 0.39746 0.38105 1.15941 0.83087 0.83044 0.76240 0.93434 0.92116 1.15219 0.10651 0.06771 0.33057 1.15941 0.83091 0.83442 0.73062 0.93541 0.92018 1.15345 0.08454 0.07220 0.34210 1.15919 0.83099 0.81936 0.74254 0.95898 0.97111 1.15160 0.09125 0.05649 0.43055 1.17431 0.81416 0.73053 0.63725 0.91856 0.83445 0.88478 0.12221 0.08845 0.16022 1.17433 0.81416 0.73268 0.62042 0.83860 0.87109 0.92186 0.07189 0.13566 0.16564 1.17435 0.81418 0.73104 0.62664 0.83064 0.88474 0.90803 0.05161 0.12540 0.19729 1.17434 0.81417 0.73182 0.63069 0.83567 0.87369 0.92147 0.07939 0.13707 0.19042 1.17434 0.81416 0.73167 0.63136 0.91123 0.83315 0.88594 0.14644 0.08451 0.16593 1.17428 0.81418 0.72351 0.63919 0.88377 0.91410 0.86802 0.14262 0.17529 0.11175 1.17430 0.81420 0.73314 0.66235 0.81131 0.91361 0.91528 0.08465 0.16718 0.11657 1.17430 0.81432 0.73534 0.68132 0.85686 0.91553 0.90264 0.14062 0.19934 0.19373 1.17431 0.81407 0.76022 0.29912 0.83118 0.91904 0.84801 -0.06749 -0.11991 0.19344 1.17452 0.81410 0.78922 0.26124 0.89891 0.84836 0.74090 0.05012 0.08168 0.16636 1.17445 0.81394 0.74404 0.59589 0.77581 0.87525 0.89584 0.06696 0.04378 0.14714 1.17437 0.81394 0.76906 0.30173 0.94938 0.77072 0.83960 -0.00242 0.01654 0.19412 1.17429 0.81404 0.74551 0.53205 0.92706 0.90361 0.81395 0.05248 0.07143 0.24061 1.17420 0.81432 0.72704 0.69597 0.94265 0.85581 0.92794 0.20076 0.13724 0.21476 1.17434 0.81410 0.75092 0.55078 0.91775 0.91779 0.79339 0.11984 0.05398 0.24237 1.17447 0.81395 0.74331 0.68850 0.94637 0.75031 0.84285 -0.00693 -0.04608 0.23389 1.17436 0.81412 0.75155 0.52820 0.92819 0.90224 0.79107 0.10739 0.02639 0.21749 0.51583 0.25341 0.51009 0.29789 0.50957 0.30299 0.51575 0.28407 0.51118 0.29166 0.51582 0.28034 0.51517 0.27659 0.50890 0.29928 0.50915 0.30670 0.51536 0.28017 0.51375 0.24550 0.51294 0.25635 0.51642 0.27362 0.50601 0.20330 0.51320 0.26581 0.50876 0.30385 0.51312 0.26385 0.51164 0.24608 0.51187 0.22236 0.50697 0.25843 0.50893 0.26119 0.50476 0.25405 0.50995 0.23072 0.51085 0.22900 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 Cl O O N N N 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 -0.062729 -0.259199 -0.247885 -0.095606 -0.063241 -0.212050 -0.364934 -0.346317 -0.343929 -0.388735 -0.378728 -0.446700 -0.392596 -0.614006 0.348006 0.174595 -0.133104 0.172969 -0.275029 -0.690701 -0.335265 -0.140643 -0.241004 0.230763 0.192025 0.187440 0.200177 0.197160 0.203844 0.208240 0.191826 0.184154 0.204474 0.240751 0.230709 0.209959 0.290697 0.220990 0.187392 0.223034 0.242285 0.265769 0.234593 0.229876 0.241190 0.259329 0.260150 0.00000 4.38760149e-02 -3.28536588e-02 -2.30042911e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1115 -0.0835 -0.5847 0.6011 -139.8876 -147.3312 -146.0924 9.3654 -3.3701 2.3193 4.5495 -2.8942 -1.6553 9.3654 -3.3701 2.3193 -8.4748 -109.8944 23.6519 31.4776 -52.1198 -18.6705 13.2358 -32.3611 6.1513 -17.6012 -11096.9371 -3580.1661 -508.2000 271.9014 -376.2002 499.2374 100.4292 -72.3000 96.7048 -2555.5587 -2111.7836 -682.4796 50.3816 -21.3222 121.5570 0 -1435.5862757 6.255E-9 3.644E-5 3.3824225,-2.1517434,-1.2306791,6.9629679,-2.5056054,1.7243198 C01 [X(C17H24Cl1N3O2)] 0.043876 -0.0328537 -0.2300429 @ -0.000008041 0.000059484 -0.000007745 0.000058737 -0.000061579 0.000056879 0.000115554 -0.000060187 0.000010540 0.000010164 -0.000065613 -0.000014683 0.000011950 0.000023984 0.000020331 -0.000099113 0.000092387 -0.000036695 0.000019315 -0.000031269 -0.000030493 0.000025889 -0.000000767 -0.000036568 -0.000064899 -0.000005015 -0.000014210 -0.000042134 0.000004024 0.000019052 -0.000036627 0.000052025 0.000010509 -0.000061138 0.000063495 0.000096318 0.000065503 -0.000027655 -0.000051551 0.000072978 -0.000014186 0.000006798 0.000110049 -0.000042944 0.000020119 -0.000088561 -0.000004730 0.000009665 -0.000050140 -0.000076088 -0.000023331 -0.000113672 0.000084735 -0.000008417 -0.000000196 0.000030557 -0.000014445 -0.000050399 0.000004066 0.000032561 0.000033795 -0.000030220 -0.000001645 -0.000010818 -0.000092778 0.000031038 -0.000008938 0.000020501 0.000002978 -0.000007195 0.000008109 -0.000002345 0.000010986 0.000007345 0.000007412 0.000007110 0.000007147 0.000016445 -0.000011983 0.000008661 0.000002566 0.000018067 0.000017515 0.000010613 0.000019614 0.000007444 -0.000010167 0.000009871 -0.000000421 -0.000008124 -0.000008932 0.000006102 -0.000010380 -0.000008884 -0.000009184 -0.000025288 0.000002402 -0.000005785 -0.000009378 0.000018370 -0.000010380 -0.000012773 0.000047054 -0.000006321 -0.000018038 -0.000045001 0.000028687 -0.000001280 0.000003852 0.000005939 0.000040566 -0.000016183 0.000007840 -0.000015370 -0.000009591 -0.000004225 -0.000025794 -0.000018041 0.000005033 -0.000012657 0.000005280 0.000022049 -0.000002775 0.000026700 -0.000026995 0.000000970 0.000017427 0.000009900 -0.000012167 0.000020461 0.000002244 -0.000006703 0.000016559 -0.000001008 0.000000931 0.000003704 -0.000009517 0.000009707 0.000009092 0.000007594 0.000007025 313.65379999999976 AuxInfo=1/0/N:20,14,12,23,21,9,13,10,11,7,8,19,17,22,15,18,16,1,5,4,6,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s9;s6s12;s5;s6;s3s6;s2s16;s2s15;s15;s17;s18;s1s19;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000042333 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H24ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.65379999999976 0 1 AuxInfo=1/0/N:20,14,12,23,21,9,13,10,11,7,8,19,17,22,15,18,16,1,5,4,6,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s9;s6s12;s5;s6;s3s6;s2s16;s2s15;s15;s17;s18;s1s19;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9918.inp" -scrdir="/scratch/" chk=000042333-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 000042333 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 35 16 16 14 14 14 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 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 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 0 2 2 2 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 (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| 0.000555 0.000110 0.063990 0.024932 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.640214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2065.3529957305 286 660 286 90 90 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:20,14,12,23,21,9,13,10,11,7,8,19,17,22,15,18,16,1,5,4,6,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s9;s6s12;s5;s6;s3s6;s2s16;s2s15;s15;s17;s18;s1s19;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.016511 0.000000 7.608965 3.613562 0.000000 7.647655 7.001897 4.447140 0.000000 10.471169 9.247541 5.988882 2.903443 0.000000 5.272355 2.828737 2.337566 4.355496 6.763405 0.000000 8.703346 7.041875 4.092803 1.486893 2.484449 4.706695 0.000000 8.424308 8.439749 5.864532 1.484513 2.476562 5.730129 2.438153 0.000000 6.533914 6.415924 4.601590 1.482589 4.306445 3.881751 2.483146 2.456632 0.000000 9.859666 7.956839 4.604561 2.483193 1.482108 5.644529 1.537137 2.875760 3.829609 0.000000 9.609762 9.209364 6.225186 2.483151 1.481030 6.515672 2.883179 1.536717 3.812957 2.431867 0.000000 5.792725 4.889822 3.527539 2.526814 5.297960 2.515996 3.071905 3.839178 1.543984 4.436367 4.995493 0.000000 5.505293 4.289368 2.776288 2.955246 5.515319 1.486945 3.578359 4.271945 2.555063 4.568827 5.124710 1.543364 0.000000 11.728884 10.287038 6.849334 4.299353 1.474443 7.873476 3.812965 3.807686 5.742060 2.458208 2.458046 6.659432 6.702242 0.000000 4.106863 2.457770 3.630997 5.436387 8.033185 1.427814 5.951689 6.726038 4.680201 6.989154 7.652681 3.295774 2.538974 9.192470 0.000000 6.535836 2.500419 1.266077 4.882978 6.863379 1.400421 4.834376 6.322113 4.697047 5.563234 6.887966 3.369333 2.468368 7.829840 2.465342 0.000000 6.790418 1.491780 2.458543 6.420283 8.356351 2.491874 6.333977 7.859177 6.146463 7.018685 8.412599 4.725426 3.861151 9.259436 2.821803 1.542381 0.000000 4.611840 1.405682 4.110376 6.679372 9.187219 2.458111 7.007493 8.031553 5.916262 8.032586 8.932827 4.435422 3.817207 10.314379 1.426277 2.857872 2.426911 0.000000 2.781489 3.735617 4.828742 5.610640 8.369535 2.493896 6.425155 6.703556 4.678691 7.523627 7.756978 3.563074 2.971735 9.585578 1.416688 3.766624 4.214106 2.443448 0.000000 8.230890 2.421862 2.867790 7.198962 8.795223 3.792304 6.808003 8.656711 7.055818 7.362712 9.091260 5.679683 5.008894 9.588674 4.262413 2.554144 1.524124 3.709389 5.673762 0.000000 4.104154 2.415105 5.516036 7.819030 10.443480 3.755014 8.251183 9.107316 6.908553 9.342879 10.099978 5.481545 4.986931 11.611270 2.466893 4.263577 3.676865 1.406315 2.829847 4.817132 0.000000 1.825621 4.190975 6.054565 6.931481 9.734639 3.762169 7.762402 7.967927 5.888119 8.908128 9.082116 4.801406 4.367396 10.970946 2.436465 4.899967 5.012989 2.786277 1.406548 6.427628 2.417761 0.000000 2.796328 3.715541 6.373050 7.944746 10.706774 4.283897 8.601216 9.094128 6.911234 9.751543 10.182651 5.650732 5.227427 11.927315 2.858135 5.133303 4.835300 2.446172 2.467436 6.105483 1.412884 1.406643 0.000000 8.389488 6.078946 3.108497 2.125970 3.426128 3.958736 1.104312 3.395021 2.716028 2.159009 3.866620 2.696256 3.094517 4.609201 5.254884 3.895015 5.347420 6.180024 5.928012 5.739709 7.468853 7.257725 7.959104 0.000000 9.205764 7.644129 4.904650 2.158355 2.772407 5.464545 1.119308 2.743566 2.787484 2.176286 3.322034 3.521502 4.379184 4.109764 6.620368 5.611274 7.063660 7.620126 7.051081 7.451262 8.807284 8.321006 9.136684 1.804036 0.000000 8.940237 9.023471 6.536388 2.161459 2.753559 6.421681 2.743498 1.119487 2.773870 3.305826 2.170924 4.252548 5.000432 4.091871 7.371163 7.006318 8.535243 8.630607 7.330604 9.262202 9.667471 8.535457 9.638997 3.761251 2.573266 0.000000 7.863387 8.619086 6.341091 2.116877 3.430075 5.837878 3.392561 1.106681 2.654730 3.868687 2.172124 4.041193 4.351376 4.620118 6.668598 6.623004 8.125111 8.043147 6.426084 9.077954 9.016146 7.618368 8.842566 4.222827 3.753117 1.801910 0.000000 7.052901 6.979058 5.307101 2.166724 4.573824 4.686584 2.767009 2.809178 1.121261 4.204396 4.234924 2.177811 3.512118 6.047944 5.395268 5.433771 6.830001 6.520630 5.381857 7.627309 7.441770 6.473279 7.434378 3.080294 2.601936 2.661697 3.123646 0.000000 5.962931 6.830794 5.317259 2.097607 4.827357 4.219382 3.410633 2.586394 1.108619 4.580570 4.005761 2.175541 2.860405 6.216772 4.794861 5.249794 6.646515 6.125326 4.473063 7.714675 6.983835 5.599704 6.771727 3.735592 3.748570 2.984837 2.298014 1.788561 0.000000 10.689514 8.258965 4.831185 3.434354 2.115201 6.209407 2.169496 3.865296 4.642138 1.106080 3.385870 5.098835 5.302767 2.667370 7.586749 5.916860 7.278728 8.502074 8.257072 7.396940 9.843216 9.629775 10.370247 2.504556 2.464071 4.100582 4.907684 4.867484 5.503055 0.000000 9.609546 7.554605 4.097274 2.768686 2.161566 5.237117 2.171655 3.315893 4.122665 1.120238 2.742050 4.507637 4.254061 2.774992 6.614224 5.076333 6.489284 7.650272 7.199369 6.874567 8.987828 8.604471 9.430047 2.442879 3.094600 4.020160 4.116606 4.740775 4.772303 1.799779 0.000000 9.331240 8.927940 5.940612 2.762114 2.160732 6.209012 3.313625 2.172980 4.099864 2.738204 1.120938 5.082321 4.871298 2.777812 7.343474 6.568116 8.048160 8.635449 7.449855 8.789584 9.809363 8.787969 9.893611 4.100326 4.026468 3.092893 2.465230 4.763902 4.183108 3.750154 2.571112 0.000000 10.288455 10.269103 7.330536 3.435779 2.114829 7.543707 3.875937 2.172060 4.620171 3.386692 1.106471 5.928512 6.120223 2.666588 8.625029 7.973539 9.499054 9.937004 8.623400 10.196668 11.063140 9.907801 11.065154 4.909584 4.123184 2.463176 2.518879 4.915589 4.663858 4.212014 3.752937 1.802762 0.000000 6.597564 4.689424 3.116647 2.884443 5.305514 2.735629 2.862697 4.280857 2.194015 4.254553 5.310372 1.105616 2.166963 6.632088 3.653739 3.157620 4.471578 4.535869 4.239100 5.165390 5.664739 5.425046 6.061708 2.204537 3.177849 4.568327 4.720639 2.485458 3.095669 4.695958 4.417970 5.489548 6.289695 0.000000 5.012153 4.794627 4.272362 3.454963 6.289935 2.784058 4.087557 4.603154 2.164638 5.503835 5.894291 1.107269 2.193281 7.685530 3.066913 3.833241 4.966487 4.131090 3.069389 6.006924 4.955128 4.111737 4.961500 3.735156 4.378364 4.900717 4.640485 2.499709 2.446401 6.152099 5.609433 6.007833 6.751040 1.775680 0.000000 4.901410 4.870216 3.715481 3.232120 5.824134 2.127848 4.203431 4.285286 2.798232 5.097435 5.159867 2.197323 1.103795 6.984525 2.730983 3.295698 4.534117 4.139348 2.669194 5.825236 5.130810 4.036826 5.106748 3.945116 5.019303 5.100449 4.086119 3.837617 2.661500 5.964998 4.725593 4.789566 6.057488 3.095225 2.571963 0.000000 6.517690 4.778496 2.335698 2.607922 4.749430 2.097856 3.012544 3.932462 2.794428 3.721790 4.492847 2.170024 1.099818 5.820003 3.394309 2.514681 4.015763 4.554889 3.971922 4.974322 5.825211 5.375130 6.185551 2.531343 3.985701 4.762169 4.177976 3.787503 3.251676 4.449482 3.255123 4.152173 5.546951 2.499824 3.093822 1.772131 0.000000 12.274444 11.237260 7.866333 4.899360 2.119690 8.735229 4.599732 4.092164 6.288557 3.410074 2.697972 7.368973 7.481843 1.105114 10.005792 8.795665 10.252974 11.184723 10.286345 10.640594 12.445564 11.649014 12.674589 5.504913 4.764444 4.233797 4.779680 6.519302 6.641214 3.665949 3.789544 3.128162 2.429826 7.423375 8.341447 7.662855 6.663334 0.000000 11.670380 10.145912 6.671843 4.592888 2.177262 7.747475 4.232584 4.231093 6.074962 2.796182 2.797481 6.859391 6.645758 1.120140 9.073824 7.651057 9.024777 10.186725 9.491405 9.373929 11.496414 10.885795 11.831877 4.887371 4.768629 4.755785 4.906336 6.558668 6.484868 3.095675 2.646280 2.650843 3.096045 6.892442 7.915425 6.863884 5.683101 1.800349 0.000000 12.418492 10.509680 6.997668 4.898225 2.118968 8.276710 4.095352 4.591228 6.294736 2.697098 3.409045 7.099877 7.211431 1.104972 9.641506 8.076305 9.449816 10.670205 10.157337 9.607388 12.002126 11.549015 12.422037 4.767347 4.249007 4.741450 5.510886 6.503281 6.907873 2.429770 3.122841 3.790992 3.664914 6.903957 8.141757 7.631377 6.303551 1.788093 1.799576 0.000000 6.772836 2.112410 3.020240 6.870162 8.745711 2.893510 6.910816 8.243542 6.682927 7.464322 8.703975 5.337353 4.218354 9.564875 3.078275 2.160558 1.112704 2.731740 4.324788 2.182787 3.826151 5.060701 4.893899 5.994879 7.744033 9.021812 8.418942 7.480988 7.060266 7.795837 6.798212 8.205207 9.771380 5.254626 5.595204 4.680215 4.313219 10.544920 9.209453 9.821020 0.000000 2.881089 4.641070 5.020680 4.956750 7.727122 2.764271 5.963353 5.899335 4.044258 7.034528 6.975379 3.229830 2.666122 8.951330 2.191638 4.147328 4.893147 3.446215 1.091405 6.347549 3.920781 2.162766 3.442802 5.639270 6.601528 6.551703 5.507117 4.815364 3.644928 7.866581 6.737624 6.665305 7.775315 4.123401 2.817041 2.033409 3.648845 9.574682 8.870464 9.605671 4.982444 0.000000 8.442519 2.663085 3.012927 7.076247 8.677015 3.994487 6.558164 8.550486 6.853377 7.226031 9.065519 5.478541 5.107564 9.536615 4.496299 2.830524 2.169804 3.951254 5.896118 1.102420 5.033445 6.646505 6.317738 5.459171 7.055932 9.036106 9.047264 7.276512 7.607632 7.171917 6.897216 8.898511 10.165863 4.795955 5.765270 6.037294 5.125229 10.583111 9.446554 9.484528 3.098206 6.559493 0.000000 8.589828 2.663414 3.938579 8.263394 9.883539 4.624109 7.907522 9.720746 8.068267 8.452836 10.160774 6.649306 5.943655 10.651287 4.840177 3.503773 2.163867 4.014651 6.208173 1.102586 4.880899 6.773179 6.244067 6.840172 8.545319 10.337686 10.103814 8.638707 8.679922 8.475998 7.935472 9.823529 11.264938 6.172326 6.879632 6.682435 5.973519 11.707704 10.400169 10.662438 2.494341 6.989174 1.795041 0.000000 8.923495 3.390788 2.649744 7.088169 8.359743 4.148759 6.585994 8.498098 7.174036 6.918376 8.749858 5.934143 5.169388 9.012602 4.878381 2.774976 2.161708 4.558036 6.272615 1.101661 5.749127 7.161739 6.975105 5.543627 7.291048 9.146699 8.982798 7.795091 7.873332 6.882888 6.348404 8.401252 9.852280 5.403678 6.439154 5.995099 4.896844 10.088469 8.728199 8.981815 2.544240 6.817646 1.785811 1.800509 0.000000 4.983221 2.612888 6.094945 8.753472 11.314311 4.612056 9.075994 10.082515 7.861811 10.149590 11.051550 6.392092 5.931505 12.458547 3.445338 4.875437 3.993196 2.155460 3.923159 4.869651 1.093669 3.421592 2.187518 8.227673 9.604551 10.621815 10.041953 8.346949 8.002988 10.572794 9.790265 10.767493 12.037998 6.449384 5.879256 6.157651 6.708610 13.329010 12.338434 12.789986 4.142230 5.014252 5.064761 4.704291 5.877813 0.000000 2.935211 4.598449 7.446510 8.955175 11.748611 5.376469 9.642956 10.061775 7.867061 10.818636 11.187365 6.652450 6.292575 12.984131 3.950864 6.200636 5.801014 3.440700 3.455207 6.999112 2.185740 2.180831 1.092776 9.016448 10.143487 10.576264 9.761248 8.336596 7.669383 11.442720 10.511087 10.905056 12.041723 7.069213 5.890208 6.121325 7.264899 13.711585 12.895536 13.491472 5.819589 4.337784 7.200248 7.025977 7.909720 2.538225 0.000000 C17H24ClN3O2 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 0 313.65379999999976 AuxInfo=1/0/N:20,14,12,23,21,9,13,10,11,7,8,19,17,22,15,18,16,1,5,4,6,3,2/E:(8,9)(10,11)/CRV:4.3,5.3,12.3,14.3,15.3,16.3,17.3,22.1/rA:47ClOO1NNNCCCCCCCCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s4;s5s7;s5s8;s9;s6s12;s5;s6;s3s6;s2s16;s2s15;s15;s17;s18;s1s19;s21s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s19;s20;s20;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3470491 0.1110178 0.0873948 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= 18145 NPrTT= 90654 LenC2= 15050 LenP2D= 46239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.86D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 275 275 275 275 275 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1435.16455413339 -1435.06950966890 0.095044464483 -1435.39436931596 -0.324859647053 -1435.48631205575 -0.091942739792 -1435.58177690205 -0.095464846302 -1435.58528528137 -0.003508379318 -1435.58590230049 -0.000617019123 -1435.58607824178 -0.000175941292 -1435.58608968604 -0.000011444259 -1435.58615435291 -0.000064666871 -1435.58615376959 0.000000583327 -1435.58615472476 -0.000000955170 -1435.58615501720 -0.000000292445 -1435.58615511957 -0.000000102364 -1435.58615512219 -0.000000002625 -1435.58615512266 -0.000000000464 -1435.58615512266 0.000000000000 -1435.58615512262 0.000000000041 -1435.58615512 18 1.429496404393e+03 -7.495596272859e+03 2.565160717613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036056. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 4.22D+02 1.18D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.62D+02 2.50D+00. 141 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 6.67D-01 1.08D-01. 141 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 4.31D-04 1.69D-03. 84 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 6.28D-08 1.99D-05. 8 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 5.94D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 1.52D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 658 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.696 -27.772 256.563 13.034 4.290 138.987 443.666 -68.409 471.728 26.574 18.838 237.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5325.900S 2017-05-15T02:26:28.000+02:00 -100.70676 -18.80562 -18.75521 -14.06354 -13.98775 -13.98344 -10.01577 -9.98188 -9.97954 -9.97487 -9.97350 -9.93822 -9.93164 -9.92702 -9.92552 -9.92442 -9.91500 -9.91342 -9.91089 -9.91068 -9.90619 -9.90405 -9.89580 -9.18577 -7.01157 -6.99772 -6.99751 -0.99139 -0.96367 -0.88595 -0.85444 -0.81814 -0.81510 -0.76855 -0.72721 -0.71460 -0.70214 -0.68474 -0.67098 -0.65439 -0.62823 -0.59776 -0.58509 -0.57546 -0.57001 -0.55976 -0.52949 -0.51816 -0.49503 -0.48404 -0.47034 -0.46350 -0.44760 -0.43676 -0.42923 -0.42299 -0.41477 -0.40720 -0.40595 -0.40292 -0.39253 -0.38378 -0.38239 -0.38015 -0.36911 -0.36686 -0.35897 -0.35206 -0.34812 -0.34682 -0.34302 -0.33974 -0.33557 -0.33159 -0.32093 -0.31312 -0.31282 -0.30398 -0.30168 -0.29750 -0.28566 -0.28274 -0.27999 -0.27377 -0.26581 -0.22664 -0.21883 -0.19550 -0.16508 -0.15844 -0.07098 -0.05213 -0.02634 -0.02093 0.04142 0.06733 0.07382 0.07857 0.08333 0.08892 0.09569 0.09930 0.10359 0.11128 0.11466 0.11589 0.12040 0.12604 0.13297 0.13534 0.13966 0.14375 0.14584 0.14992 0.15598 0.15883 0.16198 0.16391 0.16947 0.17330 0.17559 0.18087 0.18243 0.18795 0.19007 0.19091 0.19714 0.19984 0.20121 0.20830 0.20894 0.21976 0.22360 0.22737 0.23496 0.23625 0.24187 0.24931 0.25582 0.25733 0.26431 0.27164 0.27955 0.28305 0.28561 0.29895 0.30518 0.31121 0.31836 0.31928 0.33371 0.33431 0.34438 0.34931 0.34985 0.35353 0.35571 0.35981 0.36382 0.37127 0.37145 0.37467 0.38019 0.38256 0.39291 0.39412 0.39739 0.40402 0.41127 0.42048 0.42199 0.42370 0.43879 0.44368 0.44811 0.46088 0.47619 0.48342 0.48818 0.49154 0.50261 0.51078 0.51314 0.52729 0.54389 0.54680 0.57147 0.59449 0.59802 0.60878 0.61331 0.62694 0.63378 0.63530 0.65103 0.66719 0.68884 0.69822 0.71994 0.72343 0.74931 0.77153 0.78244 0.80084 0.82157 0.83705 0.84332 0.86011 0.86619 0.87356 0.88567 0.90122 0.90770 0.91228 0.92022 0.93070 0.94127 0.94713 0.95280 0.95787 0.97682 0.98779 0.99316 1.00437 1.02778 1.03689 1.04584 1.05604 1.06801 1.07381 1.08096 1.09495 1.09848 1.09977 1.11632 1.13349 1.14915 1.15889 1.16273 1.16547 1.17105 1.19376 1.20700 1.21622 1.23262 1.24962 1.27491 1.27912 1.28862 1.32573 1.34379 1.40965 1.44218 1.50891 1.52783 1.56222 1.59723 1.70532 1.78117 5.87188 5.90440 5.90915 8.81672 22.25692 22.41787 22.48652 22.50412 22.53788 22.56030 22.57491 22.58239 22.58637 22.60531 22.62752 22.63570 22.64121 22.66429 22.67538 22.68549 22.76252 31.52240 31.53447 31.54691 41.54298 41.56002 217.71993 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 Cl O O N N N 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 -0.062766 -0.259198 -0.247879 -0.095421 -0.063012 -0.212182 -0.364945 -0.346428 -0.343984 -0.388828 -0.378738 -0.446767 -0.392595 -0.614159 0.347936 0.174635 -0.133118 0.172881 -0.274840 -0.690790 -0.335152 -0.140581 -0.241038 0.230763 0.192007 0.187415 0.200201 0.197167 0.203867 0.208249 0.191808 0.184123 0.204471 0.240776 0.230713 0.209981 0.290695 0.221026 0.187414 0.223056 0.242300 0.265726 0.234630 0.229893 0.241217 0.259316 0.260155 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 Cl O O N N N C C C C C C C C C C C C C C C C C -0.062766 -0.259198 -0.247879 -0.095421 -0.063012 -0.212182 0.057825 0.041188 0.057050 0.011229 0.009857 0.024721 0.108081 0.017337 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