Gaussian 09 GINC-KIMIK2029 CBGUSER 000245083 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.22279999999984 0 1 AuxInfo=1/0/N:13,12,23,11,6,5,9,21,20,7,10,22,19,17,8,16,18,14,15,2,3,4,1/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.2/rA:52ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s9;s8;s8;s11;s3;s4s14;s15;s14;s1s17;s16s18;s16;s20;s4s21;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s3;s13;s13;s13;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-798.inp" -scrdir="/scratch/" chk=000245083.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 000245083 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 23 23 23 18 23 7 8 33 10 14 41 15 22 6 7 24 25 9 26 27 28 29 11 12 30 10 31 32 34 35 13 36 37 38 39 40 42 43 44 15 17 16 19 20 18 45 19 46 21 47 22 48 49 50 51 52 1.3764 1.4471 1.4942 1.4937 1.0243 1.4825 1.3768 1.0212 1.3856 1.3281 1.5333 1.5383 1.1098 1.1067 1.5341 1.1076 1.1081 1.1115 1.1127 1.5475 1.5404 1.1213 1.5355 1.1091 1.1088 1.1155 1.1155 1.5257 1.107 1.1071 1.0945 1.0951 1.0945 1.0951 1.0998 1.0945 1.4639 1.3999 1.4253 1.4112 1.4382 1.4113 1.0802 1.3909 1.0839 1.3687 1.0892 1.4356 1.0874 1.0947 1.0979 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 7 7 8 10 10 14 15 6 6 6 7 7 24 5 5 5 9 9 26 2 2 2 5 5 28 2 2 2 11 11 12 6 6 6 10 10 31 3 3 3 9 9 34 8 8 8 13 13 36 8 8 8 38 38 39 11 11 11 42 42 43 3 3 15 4 4 14 15 15 19 14 14 18 1 1 17 16 16 18 16 16 21 20 20 22 4 4 21 1 1 1 50 50 51 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 8 33 33 14 41 41 22 7 24 25 24 25 25 9 26 27 26 27 27 5 28 29 28 29 29 11 12 30 12 30 30 10 31 32 31 32 32 9 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 42 43 44 43 44 44 15 17 17 14 16 16 19 20 20 18 45 45 17 19 19 18 46 46 21 47 47 22 48 48 21 49 49 50 51 52 51 52 52 118.6578 113.4622 110.1041 110.3767 123.0436 117.7314 119.2244 118.6294 111.069 110.3502 110.2424 109.2493 110.2357 105.548 111.0858 109.9264 109.7558 109.9833 109.9368 106.028 108.7239 113.2186 108.0532 110.1774 109.8833 106.7232 108.3774 113.3359 107.5554 109.8508 108.8766 108.7406 110.7163 109.8149 109.8788 110.2348 110.2383 105.8458 110.1204 109.4831 109.4955 110.3305 110.3401 107.0143 111.9849 110.1631 109.1935 109.7686 109.7463 105.7944 111.6398 111.1953 111.9957 107.0327 107.5202 107.1929 111.7977 110.7907 111.4068 107.0387 107.8401 107.7615 118.1718 122.7306 119.0976 118.4303 122.3057 119.264 120.5947 117.1234 122.282 119.1603 120.7123 120.1274 123.9497 112.6429 123.4074 118.476 121.0734 120.4505 119.9458 118.4362 121.618 119.0606 121.827 119.1124 122.9351 117.2402 119.8247 101.7485 110.3002 110.301 111.0075 110.9996 112.0323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 18 18 18 8 8 8 33 33 33 7 7 7 33 33 33 14 14 14 41 41 41 10 10 41 41 22 22 15 15 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 12 12 12 30 30 30 2 2 2 11 11 11 30 30 30 6 6 6 31 31 31 32 32 32 8 8 8 36 36 36 37 37 37 3 3 17 17 3 3 15 15 4 4 14 14 15 15 20 20 15 15 19 19 14 14 45 45 1 1 17 17 16 16 47 47 20 20 48 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 18 18 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 15 15 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 17 19 50 51 52 5 28 29 5 28 29 11 12 30 11 12 30 9 34 35 9 34 35 15 17 15 17 14 16 21 49 9 26 27 9 26 27 9 26 27 2 28 29 2 28 29 2 28 29 10 31 32 10 31 32 10 31 32 13 36 37 13 36 37 13 36 37 38 39 40 38 39 40 38 39 40 3 34 35 3 34 35 3 34 35 42 43 44 42 43 44 42 43 44 4 16 4 16 18 45 18 45 19 20 19 20 18 46 18 46 21 47 21 47 1 19 1 19 16 46 16 46 22 48 22 48 4 49 4 49 -0.1412 179.8668 -179.9275 62.2104 -62.0744 -176.1908 61.0095 -56.9695 59.541 -63.2587 178.7623 170.7267 -67.0635 53.1671 -65.153 57.0568 177.2874 -178.6414 -57.1681 59.8654 1.6409 123.1143 -119.8522 179.9172 -0.0434 -0.3692 179.6702 179.9922 -0.0054 0.0049 -179.9876 179.6661 57.7028 -58.545 -59.0212 179.0155 62.7677 57.1777 -64.7856 178.9665 175.7243 -59.6617 57.6545 53.7682 178.3822 -64.3015 -61.7834 62.8306 -179.8532 179.6968 57.7375 -58.2966 -58.373 179.6676 63.6336 58.0135 -63.9458 -179.9799 -68.806 53.6603 169.4359 166.8808 -70.653 45.1227 47.9052 170.3715 -73.8529 58.703 178.1644 -61.9307 -179.9108 -60.4495 59.4554 -60.8518 58.6096 178.5145 179.3802 58.4132 -59.6312 -58.9069 -179.8739 62.0817 57.5844 -63.3826 178.573 -64.2239 55.0777 175.0333 173.0856 -67.6129 52.3428 57.2166 176.5182 -63.5262 0.0821 -179.9202 -179.9558 0.0419 179.9148 -0.1403 -0.0455 179.8994 179.9958 0.0008 -0.0017 -179.9968 -0.0337 179.9962 179.9611 -0.009 0.0045 179.9948 -179.9905 -0.0002 -179.9814 0.0097 0.0733 -179.9356 -179.9773 -0.007 0.0307 -179.9989 -0.0051 179.9889 -179.9951 -0.0011 0.0003 179.9926 -179.9938 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 96711 LenC2= 13781 LenP2D= 41832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.84D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00267 0.00279 0.00302 0.00314 0.00336 0.00348 0.00429 0.00534 0.00697 0.01045 0.01135 0.01584 0.01646 0.01700 0.01785 0.01849 0.01864 0.01892 0.01899 0.01951 0.02006 0.02040 0.02047 0.02052 0.02099 0.02143 0.02215 0.02303 0.03460 0.03487 0.03523 0.03554 0.03704 0.04216 0.04255 0.04776 0.04785 0.04791 0.04820 0.04848 0.05343 0.05381 0.05438 0.05478 0.05511 0.05665 0.05984 0.08264 0.08341 0.08347 0.08467 0.08867 0.09034 0.09917 0.10608 0.12151 0.12168 0.12205 0.12275 0.12329 0.12617 0.12717 0.13741 0.15452 0.15869 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16019 0.16031 0.16073 0.16090 0.16431 0.17409 0.18716 0.20962 0.21691 0.21891 0.21912 0.21938 0.22021 0.22346 0.22702 0.23163 0.23304 0.23494 0.23689 0.24663 0.24971 0.25012 0.26025 0.27643 0.28214 0.28690 0.28800 0.29078 0.29549 0.29779 0.30547 0.31534 0.31941 0.32030 0.32151 0.32322 0.32498 0.32671 0.32711 0.32767 0.32826 0.32872 0.32903 0.32925 0.33064 0.33307 0.33712 0.33823 0.33935 0.34230 0.34251 0.34274 0.34305 0.34313 0.34375 0.34404 0.34824 0.35005 0.35263 0.35684 0.35841 0.36828 0.36998 0.38847 0.39626 0.40397 0.42166 0.43492 0.43772 0.44528 0.45131 0.46066 0.46887 0.49790 0.50439 0.51587 0.57119 RFO step: Lambda=-1.29232572D-08. 1 2 0.00038277 0.00000009 0.00000004 0.00000001 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 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 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 2.65774 2.76460 2.79160 2.80855 1.94889 2.76009 2.60143 1.94004 2.60974 2.54857 2.91934 2.91506 2.09195 2.09934 2.91789 2.09786 2.09764 2.11651 2.09544 2.92838 2.93867 2.09886 2.91246 2.09542 2.09569 2.10333 2.10369 2.91464 2.09991 2.09412 2.08925 2.09087 2.09356 2.09140 2.08580 2.08955 2.74917 2.66933 2.73084 2.69090 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1.91124 1.90609 1.90494 1.86477 1.93510 1.92413 1.92563 1.90808 1.90892 1.86041 1.97878 1.89378 1.89562 1.91658 1.92078 1.85387 1.94666 1.93864 1.92861 1.88041 1.88538 1.88174 1.93504 1.91956 1.94586 1.88063 1.88182 1.89917 2.03776 2.16518 2.08025 2.04146 2.15455 2.08717 2.09668 2.02905 2.15746 2.09109 2.08796 2.10413 2.14160 2.00959 2.13199 2.07919 2.11847 2.08552 2.09451 2.08035 2.10833 2.08215 2.11446 2.08657 2.14217 2.03577 2.10525 1.83240 1.94654 1.94676 1.91180 1.91179 1.91281 0.00093 -3.14062 3.14099 1.07204 -1.07315 -2.98134 1.15819 -0.89574 1.03948 -1.10418 3.12508 2.94353 -1.16439 0.91472 -1.07292 1.10234 -3.10173 -3.12933 -1.01388 1.03633 0.02070 2.13615 -2.09682 -3.13730 0.00452 -0.00365 3.13817 3.14115 0.00009 0.00014 -3.14132 -3.12692 1.02717 -0.99990 -1.00405 -3.13314 1.12298 1.03299 -1.09610 -3.12317 -3.10917 -0.91446 1.10566 1.03341 -3.05506 -1.03494 -0.98636 1.20836 -3.05471 -3.12588 1.03472 -1.00406 -0.99659 -3.11918 1.12523 1.03091 -1.09168 -3.13046 -1.11713 1.01705 3.02516 2.95841 -1.19059 0.81752 0.89264 3.02682 -1.24826 0.95611 3.05411 -1.14140 3.11719 -1.06799 1.01969 -1.10321 0.99479 3.08247 -3.12963 1.02868 -1.00230 -1.00468 -3.12955 1.12265 1.02816 -1.09672 -3.12770 -1.12921 0.94891 3.05717 3.03251 -1.17255 0.93571 0.99770 3.07582 -1.09910 0.00127 -3.14083 -3.14054 0.00055 3.14029 -0.00133 -0.00107 3.14049 3.14128 -0.00028 0.00023 -3.14133 -0.00047 3.14149 3.14109 -0.00013 0.00025 -3.14154 -3.14131 0.00009 -3.14070 0.00085 0.00092 -3.14071 3.14149 -0.00047 -0.00006 3.14117 -0.00005 3.14139 -3.14144 -0.00001 -0.00016 3.14130 3.14159 -0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001461 0.000383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.809194e-08 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 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 20 21 21 22 23 23 23 18 23 7 8 33 10 14 41 15 22 6 7 24 25 9 26 27 28 29 11 12 30 10 31 32 34 35 13 36 37 38 39 40 42 43 44 15 17 16 19 20 18 45 19 46 21 47 22 48 49 50 51 52 1.4064 1.463 1.4772 1.4862 1.0313 1.4606 1.3766 1.0266 1.381 1.3486 1.5448 1.5426 1.107 1.1109 1.5441 1.1101 1.11 1.12 1.1089 1.5496 1.5551 1.1107 1.5412 1.1088 1.109 1.113 1.1132 1.5424 1.1112 1.1082 1.1056 1.1064 1.1079 1.1067 1.1038 1.1057 1.4548 1.4125 1.4451 1.424 1.4369 1.429 1.0925 1.4034 1.0936 1.3972 1.0962 1.4309 1.0948 1.096 1.1002 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 7 7 8 10 10 14 15 6 6 6 7 7 24 5 5 5 9 9 26 2 2 2 5 5 28 2 2 2 11 11 12 6 6 6 10 10 31 3 3 3 9 9 34 8 8 8 13 13 36 8 8 8 38 38 39 11 11 11 42 42 43 3 3 15 4 4 14 15 15 19 14 14 18 1 1 17 16 16 18 16 16 21 20 20 22 4 4 21 1 1 1 50 50 51 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 8 33 33 14 41 41 22 7 24 25 24 25 25 9 26 27 26 27 27 5 28 29 28 29 29 11 12 30 12 30 30 10 31 32 31 32 32 9 34 35 34 35 35 13 36 37 36 37 37 38 39 40 39 40 40 42 43 44 43 44 44 15 17 17 14 16 16 19 20 20 18 45 45 17 19 19 18 46 46 21 47 47 22 48 48 21 49 49 50 51 52 51 52 52 118.3068 117.1215 111.6207 111.0935 124.9154 120.8648 114.2182 118.2557 112.8639 110.349 109.1704 108.5419 109.2176 106.4931 112.7803 109.4095 109.2961 109.3901 109.3611 106.4022 110.908 113.7732 107.6425 108.6324 109.2793 106.4379 109.3023 114.0273 106.247 110.8115 107.9495 108.232 112.5219 109.4492 109.5069 109.2127 109.1455 106.8416 110.8751 110.2429 110.3281 109.3255 109.373 106.5953 113.3745 108.5061 108.6115 109.8123 110.0535 106.2187 111.5357 111.0784 110.5006 107.7377 108.024 107.8162 110.8717 109.983 111.4911 107.7503 107.8208 108.8109 116.7539 124.0559 119.1902 116.9681 123.447 119.5849 120.1317 116.2549 123.6134 119.8097 119.6344 120.5559 122.7017 115.1425 122.1558 119.1276 121.3802 119.4922 120.0073 119.1955 120.7972 119.2986 121.1484 119.553 122.7365 116.6406 120.6229 104.9897 111.5281 111.5403 109.5365 109.5377 109.5977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 18 18 18 8 8 8 33 33 33 7 7 7 33 33 33 14 14 14 41 41 41 10 10 41 41 22 22 15 15 7 7 7 24 24 24 25 25 25 6 6 6 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 12 12 12 30 30 30 2 2 2 11 11 11 30 30 30 6 6 6 31 31 31 32 32 32 8 8 8 36 36 36 37 37 37 3 3 17 17 3 3 15 15 4 4 14 14 15 15 20 20 15 15 19 19 14 14 45 45 1 1 17 17 16 16 47 47 20 20 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 18 18 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 14 14 14 14 15 15 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 17 19 50 51 52 5 28 29 5 28 29 11 12 30 11 12 30 9 34 35 9 34 35 15 17 15 17 14 16 21 49 9 26 27 9 26 27 9 26 27 2 28 29 2 28 29 2 28 29 10 31 32 10 31 32 10 31 32 13 36 37 13 36 37 13 36 37 38 39 40 38 39 40 38 39 40 3 34 35 3 34 35 3 34 35 42 43 44 42 43 44 42 43 44 4 16 4 16 18 45 18 45 19 20 19 20 18 46 18 46 21 47 21 47 1 19 1 19 16 46 16 46 22 48 22 48 4 49 4 0.0226 -179.9731 179.99 61.4499 -61.4621 -170.8259 66.3539 -51.3283 59.534 -63.2862 179.0316 168.6466 -66.7211 52.4034 -61.4655 63.1668 -177.7087 -179.2951 -58.0875 59.3804 1.1919 122.3994 -120.1326 -179.7546 0.249 -0.2129 179.7907 179.9812 -0.0015 0.0058 -179.9775 -179.1388 58.8725 -57.268 -57.5058 -179.4945 64.3649 59.2068 -62.7819 -178.9225 -178.1294 -52.3826 63.3586 59.2221 -175.031 -59.2899 -56.5016 69.2452 -175.0136 -179.0846 59.2989 -57.5131 -57.085 -178.7015 64.4865 59.0814 -62.5351 -179.3471 -64.0146 58.2646 173.3208 169.497 -68.2238 46.8324 51.1404 173.4196 -71.5242 54.7952 175.0016 -65.3822 178.6174 -61.1762 58.4401 -63.1976 57.0088 176.6251 -179.3109 58.9425 -57.426 -57.56 -179.3066 64.3249 58.9122 -62.8344 -179.2029 -64.7082 54.359 175.1503 173.7413 -67.1915 53.5998 57.155 176.2222 -62.9865 0.0539 -179.9627 -179.9495 0.0339 179.935 -0.0696 -0.0613 179.934 179.9913 -0.0061 0.0091 -179.9884 -0.0239 179.9972 179.9733 -0.0056 0.0096 -180.0012 -179.9878 0.0015 -179.9478 0.0476 0.0569 -179.9477 179.9917 -0.0289 -0.004 179.9753 -0.0059 179.9876 -179.9949 -0.0015 -0.0022 179.9804 180.0043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:13,12,23,11,6,5,9,21,20,7,10,22,19,17,8,16,18,14,15,2,3,4,1/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.2/rA:52ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s9;s8;s8;s11;s3;s4s14;s15;s14;s1s17;s16s18;s16;s20;s4s21;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s3;s13;s13;s13;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4878544 0.0615701 0.0557115 -9.94451 -9.94387 -9.93389 -9.92445 -9.92181 -9.92106 -9.91449 -9.90765 -9.90510 -9.90180 -9.90106 -9.89735 -9.89099 -9.89088 -9.88385 -9.87622 -9.87471 -9.86503 -0.97439 -0.86705 -0.84188 -0.81799 -0.76166 -0.73599 -0.72025 -0.70343 -0.68460 -0.67396 -0.65923 -0.64515 -0.62547 -0.60020 -0.57192 -0.56067 -0.55553 -0.53920 -0.53705 -0.52735 -0.51148 -0.48399 -0.47131 -0.46276 -0.43886 -0.43178 -0.42497 -0.41979 -0.41774 -0.41311 -0.40882 -0.40005 -0.39556 -0.37965 -0.37634 -0.37032 -0.36520 -0.36300 -0.35831 -0.35352 -0.35091 -0.34790 -0.34012 -0.33320 -0.32884 -0.31887 -0.31349 -0.30644 -0.30486 -0.30299 -0.29344 -0.29057 -0.28437 -0.28286 -0.28015 -0.27661 -0.26598 -0.25908 -0.22763 -0.19820 -0.19591 -0.16521 -0.15360 -0.06282 -0.02797 0.00697 0.05518 0.06314 0.06711 0.07360 0.08165 0.08287 0.09347 0.09700 0.09878 0.10549 0.11625 0.11953 0.12323 0.12849 0.13411 0.13706 0.13897 0.14008 0.14491 0.14760 0.15183 0.15402 0.15885 0.16416 0.16514 0.17144 0.17465 0.18026 0.18301 0.18743 0.18998 0.19113 0.19521 0.19855 0.20462 0.20800 0.21136 0.21332 0.21911 0.22531 0.22983 0.23141 0.23326 0.23649 0.23767 0.24704 0.24785 0.25333 0.25929 0.26976 0.27082 0.27663 0.28076 0.28552 0.29241 0.29699 0.29803 0.30464 0.30978 0.31516 0.31704 0.32332 0.32568 0.32698 0.33056 0.33578 0.34279 0.34559 0.34735 0.34855 0.36146 0.37429 0.37690 0.37874 0.38391 0.38742 0.38827 0.40060 0.40282 0.40942 0.41179 0.41929 0.42929 0.43238 0.43578 0.44161 0.44408 0.45056 0.46347 0.46610 0.46789 0.47975 0.49119 0.49741 0.50701 0.51042 0.51569 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0.00592 -0.13559 -0.11665 0.00835 -0.00727 0.01371 0.00117 0.00101 0.01181 -0.00006 -0.00271 0.00108 -0.00060 -0.02274 -0.00565 -0.02206 -0.01160 -0.00078 -0.00374 0.00576 0.05169 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 C 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.6848 -1.9273 -0.9559 3.4404 -141.0159 -129.1294 -144.4971 7.4341 6.3885 -2.7982 -2.8018 9.0848 -6.2830 7.4341 6.3885 -2.7982 149.0540 -17.1897 -1.0265 76.2283 35.7253 -41.5590 20.8224 0.3293 -0.3178 14.3849 -21479.8059 -2330.8026 -438.7069 755.3288 256.8237 131.9179 -62.2052 2.4646 -52.5922 -4049.9147 -3926.3766 -534.4041 -126.8491 7.7453 29.8657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:13,12,23,11,6,5,9,21,20,7,10,22,19,17,8,16,18,14,15,2,3,4,1/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.2/rA:52ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s9;s8;s8;s11;s3;s4s14;s15;s14;s1s17;s16s18;s16;s20;s4s21;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s3;s13;s13;s13;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4725117 0.0611900 0.0549127 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= 267 267 267 267 267 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 19306 NPrTT= 96711 LenC2= 13700 LenP2D= 41615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.01D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 266 266 267 267 268 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -979.118115457083 -979.284606758798 -0.166491301716 -979.514131259518 -0.229524500720 -979.508125404087 0.006005855431 -979.560835584216 -0.052710180128 -979.563943711555 -0.003108127339 -979.564109679014 -0.000165967459 -979.564160538852 -0.000050859838 -979.564165218806 -0.000004679954 -979.564311433156 -0.000146214350 -979.564311417770 0.000000015386 -979.564311701846 -0.000000284076 -979.564311797460 -0.000000095614 -979.564311808603 -0.000000011143 -979.564311809113 -0.000000000510 -979.564311809108 0.000000000005 -979.564311809154 -0.000000000046 -979.564311809 17 9.751224346668e+02 -5.780661056804e+03 2.074756592771e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05626735e+00 -7.58277747e-01 -3.76062591e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006712787 -0.011851008 0.000510675 0.002188777 -0.018172531 0.008746145 -0.012276264 -0.009565170 -0.000005487 -0.017532231 -0.011737157 0.000179817 -0.002708386 -0.005084375 0.004093066 0.000667309 0.003646844 -0.000999779 -0.005245054 0.013494895 0.005139611 -0.003531462 0.006452902 -0.002269664 0.003326667 -0.002913764 0.000459373 0.013496498 0.007866719 0.000070726 -0.001667175 -0.004777103 0.002019478 0.000955102 -0.005796922 0.001514189 0.002787238 0.006320677 0.003065029 0.000413227 0.019688707 -0.000644887 -0.013708670 0.002808741 -0.000263615 0.011451965 0.000191988 0.000140896 0.000310952 -0.001200984 0.000043483 0.009718426 0.002781560 -0.000030387 -0.000238244 0.009169510 -0.000326548 0.001298711 -0.018291008 0.000668027 -0.006767358 0.019439034 -0.000767788 0.011455077 0.009886224 -0.000194626 0.012387125 -0.004235749 0.000337708 -0.001161682 -0.002758291 -0.000132365 -0.000030605 -0.000422580 -0.003177020 0.000406882 -0.000097456 -0.001609818 -0.000106534 0.000484525 0.001246496 0.001884981 -0.001569349 -0.002858804 -0.000141692 0.002690987 -0.001665098 0.000310118 0.005866367 -0.004868883 0.000645580 -0.001662502 0.001130819 0.000817746 -0.001698439 -0.001168457 -0.001038046 0.004690079 -0.005328213 -0.001378788 0.001543840 0.001458592 -0.001385886 0.000985546 -0.001737829 0.002367022 0.000140661 -0.002449716 -0.000528107 -0.001185880 -0.000161052 0.005322741 -0.005061558 -0.001691147 -0.006389817 -0.003689730 0.001438394 -0.000534280 0.006991960 -0.005289941 0.007217769 0.001961416 0.000014441 -0.001894970 -0.005888601 0.004421999 0.003210570 0.000681626 -0.001180090 -0.005706132 0.005118974 0.001719775 -0.006801717 -0.004436098 0.000122885 0.005047578 -0.003776691 0.000200641 0.004615417 -0.001118540 0.000093146 0.003716143 0.003474436 -0.000072740 -0.000938460 0.001308694 -0.000058909 -0.005930506 -0.005726082 0.000143285 -0.007504722 -0.002712320 -0.005386553 -0.007585621 -0.002257024 0.005360717 0.019688707 0.005704543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -979.573138696921 -979.573183179095 -0.000044482174 -979.573482572068 -0.000299392972 -979.573481538220 0.000001033848 -979.573483343313 -0.000001805093 -979.573483315345 0.000000027968 -979.573483427421 -0.000000112076 -979.573483430620 -0.000000003199 -979.573483430852 -0.000000000231 -979.573483430889 -0.000000000037 -979.573483431 10 9.745163866819e+02 -5.758729840555e+03 2.064135467034e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786318 -14.003548 -13.993998 -13.971949 -9.959652 -9.947810 -9.944573 -9.932928 -9.928448 -9.926527 -9.921882 -9.915476 -9.914765 -9.911524 -9.907207 -9.901632 -9.898536 -9.895328 -9.891651 -9.886498 -9.882419 -9.879512 -9.869680 -0.961359 -0.869354 -0.841567 -0.817041 -0.758383 -0.732966 -0.718386 -0.701266 -0.681977 -0.672072 -0.655335 -0.641605 -0.625240 -0.600920 -0.572993 -0.561819 -0.555873 -0.539306 -0.533110 -0.523833 -0.510973 -0.481069 -0.472293 -0.461605 -0.436852 -0.432387 -0.424052 -0.420096 -0.413337 -0.410012 -0.408544 -0.397307 -0.394796 -0.378478 -0.376293 -0.369390 -0.364866 -0.361141 -0.357806 -0.352544 -0.350309 -0.349340 -0.340106 -0.333386 -0.325898 -0.315418 -0.312504 -0.307589 -0.305253 -0.297278 -0.294621 -0.289330 -0.284036 -0.282065 -0.279693 -0.277358 -0.270930 -0.259139 -0.227373 -0.205298 -0.196824 -0.161951 -0.155302 -0.068755 -0.033416 0.004773 0.047633 0.055713 0.068389 0.074790 0.084154 0.084492 0.092433 0.097468 0.099724 0.105103 0.115606 0.120702 0.122402 0.128261 0.133911 0.136034 0.136360 0.140965 0.142079 0.143044 0.150298 0.154613 0.156825 0.161564 0.163949 0.169784 0.171343 0.174003 0.180434 0.183026 0.187178 0.188273 0.191925 0.195642 0.203573 0.205194 0.206457 0.207202 0.217941 0.219644 0.225989 0.228622 0.232609 0.235388 0.241262 0.241753 0.243890 0.251105 0.253966 0.268748 0.269192 0.275986 0.280581 0.284471 0.288515 0.292630 0.296914 0.302191 0.308866 0.309759 0.314340 0.318657 0.322380 0.323829 0.326572 0.332746 0.339867 0.343277 0.343876 0.348663 0.358195 0.370675 0.372588 0.376020 0.377983 0.383685 0.385842 0.395899 0.398639 0.402725 0.405377 0.410417 0.424156 0.427384 0.432031 0.436633 0.440115 0.446240 0.453608 0.461177 0.464795 0.471079 0.484340 0.490998 0.501384 0.503497 0.509704 0.518053 0.523503 0.550294 0.563639 0.571500 0.582870 0.594504 0.606393 0.613166 0.625237 0.633738 0.657812 0.671882 0.689124 0.713082 0.714974 0.721367 0.740680 0.755245 0.774080 0.784435 0.795263 0.796384 0.807800 0.834972 0.864090 0.867416 0.883691 0.887599 0.905698 0.921399 0.932491 0.941990 0.956997 0.964690 0.979489 0.984625 0.988114 0.990751 0.998980 1.011959 1.019653 1.031705 1.039057 1.050759 1.052604 1.057156 1.067779 1.071883 1.082878 1.087233 1.093642 1.114859 1.124322 1.127420 1.134100 1.139660 1.142281 1.155823 1.159080 1.173377 1.182045 1.191299 1.209528 1.235444 1.238411 1.252657 1.259378 1.297793 1.329994 1.360645 1.375121 1.420167 1.439057 1.478068 1.519962 1.557166 1.581564 1.806644 22.284768 22.469595 22.486885 22.516071 22.522782 22.556584 22.570145 22.585375 22.608881 22.619733 22.635251 22.654396 22.668302 22.673656 22.679286 22.697427 22.738134 22.750415 22.800326 31.529083 31.546132 31.570279 41.567777 29.116462 22.045296 22.045947 22.048708 15.956623 15.958335 15.954722 15.958816 15.952493 15.955674 15.960589 15.959047 15.953776 15.954679 15.955370 15.957439 15.958252 15.953540 15.957514 15.958066 15.953399 15.956710 15.957610 2.538519 1.796060 1.880046 1.708352 1.615176 1.434124 1.571630 1.476300 1.676220 1.614237 1.546935 1.411622 1.650189 1.558772 1.540137 1.560399 1.517381 1.468656 1.379065 1.310661 1.299778 1.532034 1.491969 1.253743 0.866632 1.391965 1.325782 1.258146 1.152361 1.391143 1.155761 1.078796 1.327399 1.233700 1.275249 1.108831 1.093296 1.064227 1.325759 1.278279 1.257805 1.139422 1.379905 1.209394 1.260685 1.224318 1.210356 1.487051 1.219582 1.301716 1.233399 1.225555 1.146638 1.140188 1.164464 2.122496 1.398323 1.464480 1.322361 1.858322 1.682880 1.702482 1.517970 1.598065 1.562335 1.624988 1.885376 1.776938 1.185850 1.052556 1.142246 1.188943 1.078084 1.224234 1.060517 1.142367 1.224138 1.206216 1.294395 1.211401 1.089863 1.296239 1.200335 1.671662 1.472196 1.176933 1.275921 1.388169 1.056576 1.487661 1.151020 1.184905 1.263913 1.184542 1.320878 1.259832 1.345514 1.138043 1.562795 1.333539 1.174137 1.528813 1.255557 1.243844 1.429237 1.351145 1.244863 1.457946 1.495998 1.263365 1.575602 1.467919 1.446477 1.236301 1.333595 1.500705 1.327416 1.410030 1.268229 1.154942 1.963471 1.746338 1.087721 1.532397 1.468156 1.941085 1.536754 1.569843 1.543049 1.876297 1.859441 1.646213 1.442045 1.675479 1.705157 1.633625 1.787708 2.064143 1.861706 1.915879 1.839751 1.870966 1.464680 2.085594 1.621907 2.306830 1.992593 2.009978 1.888074 1.715645 2.100479 1.977957 2.231071 2.038411 2.064609 1.835024 1.551711 2.264077 2.169836 2.002903 2.384701 2.358640 1.967457 2.729698 2.270063 1.684855 2.753571 1.570435 2.042775 2.197640 2.565991 2.218026 1.918633 3.203485 2.074524 2.490197 2.793985 2.237342 2.386629 2.186908 2.140875 2.365707 2.492263 2.386753 2.613778 2.605494 2.442337 2.826943 2.827140 2.638094 2.755687 2.928666 2.886668 2.741166 2.942637 2.899042 2.852874 3.020247 2.749019 3.022184 2.882713 2.886493 2.747928 2.846228 2.805636 2.731103 2.934152 2.519642 2.658947 2.632619 2.776639 2.619068 2.742935 2.742368 2.562631 2.594443 2.650315 2.628876 2.859369 2.848259 2.684651 2.682462 2.757800 2.800514 2.685335 2.754177 2.641946 2.866771 2.699333 2.748467 2.724579 2.768252 2.795495 2.906991 2.729819 3.157890 2.983155 3.167614 3.832189 3.851310 3.384588 5.374215 57.412453 57.408155 57.413645 57.392587 57.413322 57.404934 57.408880 57.404352 57.405644 57.400590 57.407646 57.384496 57.385780 57.378092 57.372840 57.402589 57.389717 57.399552 57.381092 80.072909 80.071112 80.068749 105.841190 9.745163866819D+02 PT4260.500S 2018-01-22T23:57:44.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13228 0.85939 0.94310 0.89234 1.16009 0.98149 1.31095 0.34484 0.15597 0.47791 1.15944 0.83088 0.83811 0.79011 0.89455 0.99804 1.13142 0.09406 0.23676 0.31562 1.15906 0.83122 0.81278 0.73866 0.94077 0.98322 1.20167 0.09398 0.17882 0.47219 1.15968 0.83039 0.88015 0.73529 1.15558 0.95432 0.83678 0.25275 -0.06518 0.29297 1.17428 0.81418 0.72383 0.61813 0.86038 0.88020 0.92257 0.06001 0.14519 0.19218 1.17427 0.81424 0.72329 0.61172 0.86428 0.88163 0.91929 0.04773 0.13623 0.18858 1.17435 0.81421 0.73072 0.62778 0.82081 0.86599 0.93483 0.03522 0.13029 0.24994 1.17441 0.81415 0.73284 0.53801 0.80839 0.86647 0.89585 0.00324 0.06312 0.12402 1.17427 0.81418 0.72101 0.64048 0.86179 0.88105 0.92541 0.07126 0.15018 0.21490 1.17433 0.81423 0.73035 0.63489 0.80704 0.87440 0.94302 0.04762 0.11798 0.20310 1.17430 0.81419 0.72650 0.61184 0.88699 0.88860 0.88204 0.15710 0.14285 0.10059 1.17423 0.81428 0.72691 0.67765 0.92062 0.91227 0.89017 0.23849 0.21383 0.16426 1.17422 0.81435 0.72629 0.67109 0.93432 0.91354 0.87313 0.23521 0.21706 0.14321 1.17438 0.81388 0.76672 0.30501 0.85783 0.94105 0.77870 -0.08349 -0.14016 0.17895 1.17425 0.81381 0.74936 0.44612 0.91971 0.85669 0.83465 0.17035 0.06741 0.23902 1.17432 0.81385 0.75883 0.38607 0.91827 0.93895 0.76815 -0.32868 -0.19514 0.21097 1.17415 0.81408 0.73441 0.55447 0.91575 0.91583 0.86547 0.12884 0.14570 0.32721 1.17443 0.81383 0.77675 0.31326 0.96774 0.77909 0.80105 -0.11422 -0.06570 0.19639 1.17420 0.81407 0.73692 0.56408 0.92734 0.90624 0.84596 0.23653 0.15573 0.27174 1.17437 0.81401 0.75743 0.51981 0.93951 0.93676 0.74658 0.18028 0.03301 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13233 0.85936 0.94490 0.90307 1.15181 0.96599 1.31151 0.34859 0.16767 0.48165 1.15935 0.83100 0.83086 0.76916 0.89867 1.04066 1.10638 0.08964 0.28302 0.28949 1.15905 0.83122 0.81304 0.73411 0.94314 0.99173 1.19884 0.08305 0.18297 0.46812 1.15970 0.83037 0.88001 0.75118 1.15230 0.94439 0.84016 0.27622 -0.07077 0.29949 1.17430 0.81419 0.72404 0.61996 0.85436 0.87956 0.92173 0.05423 0.14557 0.19777 1.17429 0.81425 0.72285 0.61796 0.85752 0.87969 0.91844 0.04824 0.14019 0.17736 1.17434 0.81424 0.73067 0.62067 0.82257 0.86705 0.93426 0.03280 0.13204 0.24432 1.17441 0.81416 0.73373 0.53351 0.80178 0.86622 0.90233 0.00474 0.04606 0.14705 1.17428 0.81419 0.72111 0.64098 0.85594 0.87956 0.92623 0.06741 0.14865 0.21519 1.17430 0.81426 0.72974 0.62947 0.81157 0.87857 0.94575 0.04691 0.12027 0.20470 1.17432 0.81420 0.72587 0.61806 0.88722 0.87736 0.88379 0.15963 0.11648 0.12190 1.17427 0.81431 0.72544 0.68963 0.91247 0.89956 0.88888 0.23285 0.19801 0.17889 1.17425 0.81437 0.72502 0.68114 0.93014 0.89793 0.87461 0.23131 0.19919 0.16024 1.17438 0.81388 0.76618 0.31190 0.85727 0.94156 0.77815 -0.07990 -0.13524 0.18174 1.17427 0.81380 0.75056 0.45117 0.91828 0.86017 0.82707 0.16145 0.04967 0.23896 1.17435 0.81388 0.75794 0.40134 0.91146 0.93147 0.76786 -0.33368 -0.18573 0.21147 1.17419 0.81411 0.73359 0.56833 0.90551 0.90982 0.85754 0.12149 0.13623 0.32754 1.17449 0.81388 0.77456 0.34145 0.95153 0.77066 0.79662 -0.11038 -0.06639 0.20137 1.17422 0.81411 0.73573 0.57691 0.92378 0.89539 0.84389 0.22291 0.15490 0.27610 1.17440 0.81404 0.75636 0.54010 0.93887 0.92417 0.74183 0.18065 0.03170 0.24064 1.17440 0.81416 0.75524 0.51098 0.91986 0.93352 0.76029 0.02788 0.03413 0.25267 1.17440 0.81420 0.76560 0.49899 0.89307 0.92889 0.76656 0.15878 0.15900 0.23214 1.17435 0.81432 0.74817 0.68512 0.84912 0.82324 0.96284 0.14536 0.14543 0.18787 0.51202 0.27163 0.51315 0.30558 0.51327 0.29921 0.51315 0.29755 0.51427 0.31237 0.51590 0.27966 0.51756 0.28983 0.51240 0.27469 0.51246 0.27684 0.50619 0.26283 0.51357 0.27975 0.51343 0.27875 0.51321 0.30242 0.51401 0.29337 0.51201 0.26577 0.50989 0.27541 0.50971 0.28875 0.48081 0.17832 0.51110 0.28775 0.50751 0.24993 0.51153 0.28161 0.51645 0.22531 0.51082 0.23561 0.51545 0.24059 0.51433 0.26158 0.51752 0.24514 0.51315 0.24259 0.51212 0.26892 0.51212 0.26873 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266883 -0.298238 -0.405265 -0.063059 -0.385708 -0.350794 -0.372949 -0.023994 -0.443549 -0.355541 -0.378823 -0.714305 -0.688209 0.390080 -0.245396 0.549648 -0.548355 0.352211 -0.617958 -0.342750 -0.183127 -0.391631 -0.535821 0.216347 0.181267 0.187513 0.189299 0.173359 0.204443 0.192608 0.212911 0.210707 0.230983 0.206684 0.207813 0.184380 0.192620 0.222219 0.214699 0.201542 0.340869 0.201154 0.242557 0.206867 0.258246 0.253569 0.243959 0.224085 0.237342 0.244264 0.218960 0.219150 0.00000 -9.92614267e-01 -6.58647602e-01 -3.28761897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5230 -1.6741 -0.8356 3.1411 -141.0648 -128.5981 -144.4636 8.9671 5.1582 -1.7733 -3.0226 9.4440 -6.4214 8.9671 5.1582 -1.7733 133.7757 -16.4803 -4.2616 85.2403 45.9502 -27.6842 15.6498 1.7126 -2.1456 17.8989 -21689.2170 -2438.3261 -380.5435 891.3243 158.5394 216.2602 -104.0158 -40.0688 -120.5748 -4143.2635 -3932.4797 -558.8704 -134.8913 -3.2319 57.1056 0 -979.5734834 9.546E-9 9.211E-6 -2.2472355,7.0214,-4.7741645,6.6668269,3.8349596,-1.3183886 C01 [X(C19H29N3O1)] -0.9926143 -0.6586476 -0.3287619 @ 0.000008827 -0.000008007 0.000022763 0.000013519 0.000020230 0.000014259 -0.000037770 -0.000040873 -0.000007752 -0.000009202 0.000011950 0.000005106 0.000008282 0.000011742 -0.000000329 -0.000002754 -0.000006119 0.000000516 0.000004064 -0.000019462 -0.000005967 -0.000019023 -0.000026283 -0.000010718 -0.000013377 0.000009021 -0.000001287 0.000032762 0.000016283 0.000004967 -0.000000984 -0.000001063 0.000002951 0.000004798 -0.000004777 -0.000000861 0.000008977 0.000015554 0.000006653 0.000002045 0.000013126 0.000017974 0.000010766 -0.000019345 -0.000019490 0.000004359 0.000014235 0.000002138 0.000015474 0.000001270 0.000003091 -0.000011469 0.000010781 -0.000012913 -0.000009629 0.000000935 -0.000002242 -0.000002010 -0.000000968 -0.000001495 -0.000000679 0.000000823 -0.000005837 0.000003741 -0.000000775 0.000007302 0.000006368 -0.000002992 -0.000012329 -0.000000913 -0.000003367 -0.000001043 -0.000001104 -0.000001761 0.000001455 -0.000001654 -0.000001075 0.000003027 0.000003587 0.000000054 -0.000000867 -0.000001530 -0.000000825 0.000004362 -0.000003727 -0.000001837 -0.000000204 0.000005521 -0.000001347 0.000002187 0.000001278 -0.000001199 0.000000210 0.000000197 -0.000003252 -0.000002513 -0.000007179 -0.000004119 -0.000006475 -0.000002676 -0.000002800 0.000000661 -0.000002515 -0.000005191 0.000001114 -0.000000354 -0.000000958 -0.000002143 0.000001039 -0.000000901 0.000001904 -0.000000630 0.000002967 0.000002137 0.000004697 0.000001663 0.000002626 -0.000001684 -0.000006036 0.000005036 0.000010760 0.000026123 -0.000006000 -0.000002309 -0.000002960 -0.000004039 -0.000005675 -0.000006297 -0.000003833 -0.000002150 -0.000010164 -0.000001697 -0.000002769 0.000008476 0.000000266 -0.000000251 0.000003465 -0.000001317 -0.000002792 0.000003990 -0.000001588 -0.000004094 0.000001235 -0.000003145 -0.000002055 0.000001936 -0.000006609 0.000001421 0.000006338 0.000002202 -0.000001147 0.000003190 0.000007050 0.000001621 -0.000000630 0.000000733 286.22279999999984 AuxInfo=1/0/N:13,12,23,11,6,5,9,21,20,7,10,22,19,17,8,16,18,14,15,2,3,4,1/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.2/rA:52ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s9;s8;s8;s11;s3;s4s14;s15;s14;s1s17;s16s18;s16;s20;s4s21;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s3;s13;s13;s13;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000245083 EM64L-G09RevD.01 22-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H29N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:13,12,23,11,6,5,9,21,20,7,10,22,19,17,8,16,18,14,15,2,3,4,1/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.2/rA:52ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s9;s8;s8;s11;s3;s4s14;s15;s14;s1s17;s16s18;s16;s20;s4s21;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s3;s13;s13;s13;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1536.inp" -scrdir="/scratch/" chk=000245083-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 000245083 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000460 0.000071 0.083466 0.023972 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.643088e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1740.5045091515 288 668 288 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C19H29N3O 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 0 286.22279999999984 AuxInfo=1/0/N:13,12,23,11,6,5,9,21,20,7,10,22,19,17,8,16,18,14,15,2,3,4,1/CRV:8.3,9.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.2/rA:52ONNN2CCCCCCCCCC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2s5;s2;s6;s3s9;s8;s8;s11;s3;s4s14;s15;s14;s1s17;s16s18;s16;s20;s4s21;s1;s5;s5;s6;s6;s7;s7;s8;s9;s9;s2;s10;s10;s11;s11;s12;s12;s12;s3;s13;s13;s13;s17;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4725117 0.0611900 0.0549127 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= 19306 NPrTT= 96711 LenC2= 13700 LenP2D= 41615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.01D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 267 267 267 268 268 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -979.147751849029 -979.306678844370 -0.158926995341 -979.525749937035 -0.219071092665 -979.517172986687 0.008576950348 -979.569961861154 -0.052788874467 -979.573258366783 -0.003296505630 -979.573413148469 -0.000154781686 -979.573464956175 -0.000051807706 -979.573432800397 0.000032155778 -979.573432449076 0.000000351321 -979.573433279126 -0.000000830050 -979.573433359751 -0.000000080625 -979.573433390949 -0.000000031198 -979.573433393026 -0.000000002077 -979.573433393263 -0.000000000237 -979.573433393308 -0.000000000045 -979.573433393304 0.000000000004 -979.573433393 17 9.745166004416e+02 -5.758730192781e+03 2.064135649795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306602. IVT= 271426 IEndB= 271426 NGot= 939524096 MDV= 73286135 LenX= 73286135 LenY= 73202750 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= 41616 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050459. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 6.64D+02 1.63D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.61D+02 2.63D+00. 156 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.10D+00 1.06D-01. 156 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 4.31D-04 2.56D-03. 80 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.01D-07 2.36D-05. 7 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 7.53D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.71D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 713 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.968 14.696 289.030 -0.126 5.483 142.382 509.426 11.087 566.888 -2.290 24.274 236.194 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4599.200S 2018-01-23T00:17:22.000+01:00 -18.78632 -14.00354 -13.99399 -13.97195 -9.95965 -9.94781 -9.94457 -9.93293 -9.92844 -9.92652 -9.92189 -9.91548 -9.91476 -9.91152 -9.90720 -9.90163 -9.89854 -9.89533 -9.89165 -9.88650 -9.88242 -9.87951 -9.86968 -0.96136 -0.86935 -0.84156 -0.81705 -0.75838 -0.73297 -0.71838 -0.70127 -0.68198 -0.67207 -0.65533 -0.64160 -0.62524 -0.60092 -0.57299 -0.56182 -0.55587 -0.53931 -0.53311 -0.52383 -0.51098 -0.48107 -0.47229 -0.46160 -0.43685 -0.43239 -0.42405 -0.42010 -0.41334 -0.41001 -0.40854 -0.39731 -0.39479 -0.37848 -0.37629 -0.36939 -0.36486 -0.36114 -0.35780 -0.35254 -0.35031 -0.34934 -0.34010 -0.33338 -0.32590 -0.31541 -0.31250 -0.30759 -0.30525 -0.29728 -0.29462 -0.28933 -0.28404 -0.28206 -0.27969 -0.27736 -0.27093 -0.25914 -0.22737 -0.20529 -0.19682 -0.16195 -0.15530 -0.06875 -0.03341 0.00478 0.04764 0.05571 0.06839 0.07479 0.08416 0.08449 0.09243 0.09747 0.09972 0.10510 0.11562 0.12070 0.12241 0.12827 0.13391 0.13604 0.13637 0.14097 0.14208 0.14305 0.15030 0.15462 0.15684 0.16157 0.16395 0.16979 0.17134 0.17401 0.18044 0.18303 0.18718 0.18828 0.19193 0.19565 0.20358 0.20520 0.20646 0.20720 0.21794 0.21965 0.22599 0.22863 0.23261 0.23539 0.24127 0.24176 0.24390 0.25111 0.25397 0.26877 0.26926 0.27599 0.28058 0.28451 0.28852 0.29264 0.29692 0.30219 0.30891 0.30976 0.31435 0.31867 0.32238 0.32383 0.32657 0.33279 0.33988 0.34329 0.34389 0.34868 0.35818 0.37069 0.37259 0.37601 0.37799 0.38368 0.38582 0.39592 0.39862 0.40272 0.40538 0.41043 0.42417 0.42738 0.43203 0.43662 0.44012 0.44624 0.45359 0.46117 0.46480 0.47110 0.48433 0.49100 0.50139 0.50348 0.50969 0.51805 0.52351 0.55029 0.56363 0.57150 0.58284 0.59450 0.60640 0.61316 0.62524 0.63374 0.65781 0.67189 0.68912 0.71307 0.71496 0.72139 0.74069 0.75525 0.77407 0.78441 0.79527 0.79637 0.80780 0.83497 0.86409 0.86741 0.88370 0.88762 0.90571 0.92141 0.93250 0.94200 0.95701 0.96469 0.97950 0.98463 0.98813 0.99075 0.99898 1.01198 1.01966 1.03171 1.03907 1.05076 1.05261 1.05716 1.06777 1.07188 1.08288 1.08724 1.09364 1.11486 1.12433 1.12743 1.13416 1.13968 1.14229 1.15583 1.15908 1.17340 1.18205 1.19129 1.20952 1.23547 1.23843 1.25268 1.25938 1.29779 1.32999 1.36066 1.37513 1.42016 1.43907 1.47808 1.51998 1.55719 1.58158 1.80661 22.28477 22.46960 22.48689 22.51607 22.52278 22.55659 22.57015 22.58538 22.60888 22.61974 22.63526 22.65439 22.66831 22.67366 22.67929 22.69743 22.73814 22.75042 22.80033 31.52908 31.54614 31.57029 41.56777 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.266877 -0.298214 -0.405258 -0.063137 -0.385678 -0.350733 -0.372857 -0.024146 -0.443503 -0.355536 -0.378962 -0.714240 -0.687960 0.390130 -0.245130 0.549493 -0.548366 0.352096 -0.617976 -0.342722 -0.183173 -0.391581 -0.535769 0.216325 0.181248 0.187485 0.189271 0.173328 0.204424 0.192639 0.212893 0.210687 0.230991 0.206681 0.207814 0.184427 0.192649 0.222194 0.214673 0.201538 0.340853 0.201101 0.242508 0.206823 0.258259 0.253567 0.243957 0.224085 0.237339 0.244263 0.218941 0.219139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C C C C C C C C C C C C C C -0.266877 -0.067223 -0.064405 -0.063137 0.011895 0.026023 0.004895 0.168493 -0.019923 0.058958 -0.001887 -0.075835 -0.037528 0.390130 -0.245130 0.549493 -0.290107 0.352096 -0.364409 -0.098765 0.040912 -0.154243 0.146573 0.00000 9.72151307e-01 7.14980413e-01 -2.65694072e-01 3.13967653e+02 1.46956747e+01 2.89029543e+02 -1.25825995e-01 5.48348254e+00 1.42381734e+02 -1.6377 -0.0011 -0.0004 0.0012 3.4640 5.6022 16.3815 18.0498 24.6734 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 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 16.3067 17.7496 24.6458 41.0254 57.6132 63.8237 68.7829 85.2513 105.7268 108.6828 122.8232 126.6496 133.9119 140.8060 159.4581 185.0044 200.3074 203.9887 208.0519 211.7407 252.8513 254.9812 272.7731 313.0320 313.4773 355.1332 383.9131 395.6609 435.1286 438.7311 457.2808 486.5966 496.8201 510.8958 533.4696 595.0602 609.5809 621.5715 632.6896 634.9585 648.0956 661.2678 732.5913 765.6077 769.1628 776.4080 783.5198 794.2391 816.8283 821.5919 848.0754 858.6325 871.5290 899.6500 921.5064 935.4952 955.8442 968.4435 981.5586 987.9244 1007.9486 1018.7573 1021.4403 1030.3040 1040.1185 1064.2916 1080.0511 1082.6480 1098.3433 1108.1797 1110.1656 1122.3962 1127.6908 1147.5346 1159.5700 1163.2336 1173.6249 1179.0681 1196.3417 1223.3253 1232.0299 1233.8114 1237.8460 1263.2560 1275.3464 1282.4188 1287.4201 1290.7209 1292.0397 1309.4751 1330.6136 1339.4071 1348.1365 1350.5462 1367.5012 1370.2478 1376.0867 1378.9143 1383.9156 1412.2337 1423.4073 1440.7947 1445.3183 1456.6745 1460.9713 1464.5143 1467.1683 1467.4684 1469.3968 1469.5725 1472.5785 1476.0961 1477.4578 1479.5523 1490.5599 1491.5052 1498.5437 1523.6384 1575.0116 1593.9706 1625.8050 2847.6327 2914.0030 2948.8409 2955.1918 2955.5199 2957.5767 2961.9048 2964.4614 2971.0452 2972.3065 2976.7286 2993.0828 2998.6108 3019.9212 3030.6789 3045.0582 3048.4084 3060.1871 3067.7461 3068.1343 3089.6908 3120.0932 3124.6168 3132.8012 3161.8576 3163.7890 3170.1569 3411.3104 3469.9319 4.2047 3.0214 4.4188 3.6797 1.6975 3.8502 3.3015 3.3461 1.7691 2.5475 4.1925 3.5167 2.5775 2.6347 2.3360 4.1311 1.8806 1.8183 1.8665 1.3392 1.9391 1.7155 3.1757 4.1336 3.6273 3.6571 3.3378 3.7444 4.3523 3.5466 2.4187 2.9208 3.0924 4.8518 3.7962 5.0403 1.5775 5.8717 2.1485 4.7738 1.7308 1.9295 1.0703 1.1330 5.5382 1.2275 1.2695 2.4954 1.7684 1.7176 1.2595 2.2249 6.3836 1.8575 1.4750 6.1611 1.2730 1.2032 1.3643 1.6516 4.1795 3.9182 3.5072 3.3745 2.3320 3.4189 2.1620 1.9642 2.2931 2.5301 1.2576 1.8018 2.5278 1.5391 1.4843 1.6519 2.1808 2.0452 1.8475 1.9056 1.3756 1.3499 1.5206 1.3135 1.1658 1.2659 1.2711 1.2215 1.1629 1.6957 1.3689 1.5558 1.6153 1.8505 1.7582 1.2644 1.3379 1.9299 1.2812 2.9046 1.7464 1.1743 2.2398 2.1727 1.0681 1.0695 1.1013 1.0513 1.8019 1.1740 1.0732 1.3668 1.0790 1.0933 1.0574 1.0906 1.1027 3.3532 5.4178 6.3412 6.6301 1.0707 1.0566 1.1027 1.0644 1.0611 1.0330 1.0641 1.0399 1.0746 1.0597 1.0371 1.0840 1.0982 1.0974 1.1024 1.1039 1.1033 1.0991 1.0994 1.0992 1.0995 1.0992 1.0871 1.0915 1.0930 1.0983 1.0899 1.0736 1.0764 0.0007 0.0006 0.0016 0.0036 0.0033 0.0092 0.0092 0.0143 0.0117 0.0177 0.0373 0.0332 0.0272 0.0308 0.0350 0.0833 0.0445 0.0446 0.0476 0.0354 0.0730 0.0657 0.1392 0.2386 0.2100 0.2718 0.2899 0.3454 0.4855 0.4022 0.2980 0.4075 0.4497 0.7461 0.6365 1.0516 0.3454 1.3366 0.5067 1.1340 0.4283 0.4971 0.3384 0.3913 1.9304 0.4360 0.4592 0.9275 0.6952 0.6831 0.5337 0.9664 2.8568 0.8858 0.7380 3.1768 0.6853 0.6649 0.7745 0.9498 2.5018 2.3959 2.1559 2.1105 1.4864 2.2817 1.4859 1.3565 1.6299 1.8307 0.9132 1.3374 1.8940 1.1941 1.1759 1.3170 1.7698 1.6752 1.5579 1.6802 1.2302 1.2108 1.3728 1.2350 1.1172 1.2266 1.2413 1.1990 1.1438 1.7131 1.4280 1.6445 1.7297 1.9887 1.9372 1.3987 1.4926 2.1620 1.4457 3.4131 2.0847 1.4362 2.7567 2.7163 1.3432 1.3515 1.3967 1.3339 2.2923 1.4938 1.3711 1.7546 1.3878 1.4102 1.3841 1.4295 1.4589 4.5864 7.9184 9.4926 10.3255 5.1153 5.2861 5.6493 5.4769 5.4610 5.3239 5.5002 5.3842 5.5889 5.5158 5.4142 5.7218 5.8180 5.8969 5.9657 6.0306 6.0408 6.0643 6.0961 6.0965 6.1843 6.3046 6.2531 6.3113 6.4384 6.4771 6.4533 7.3608 7.6360 0.1450 0.1567 0.0287 0.0507 0.7587 0.0155 4.3896 2.5795 1.1702 1.9339 2.1041 1.9216 0.9128 1.4918 1.5828 0.0466 0.5006 3.4223 0.5995 1.9684 1.1632 0.0044 0.2078 1.8672 3.1374 4.1978 2.1488 0.8622 7.3963 2.7376 2.9626 6.8684 0.7136 13.7797 0.2602 4.8275 21.3403 1.3875 52.6442 3.3604 92.7787 14.2962 12.4776 1.8899 5.6890 10.8865 21.9284 23.6248 0.6647 3.4663 3.2698 80.3505 9.9784 1.0770 3.4223 12.0298 6.1507 11.2523 1.4697 12.2647 22.9631 3.1967 30.4157 1.4997 6.6409 7.8579 0.0158 5.4432 5.0216 24.1778 0.2652 39.2246 49.3650 25.8115 4.6676 110.1629 31.4478 20.1456 4.8772 19.0101 15.8007 8.6733 41.5914 0.1455 1.2086 2.0190 3.7300 2.1316 2.7940 19.5756 13.1010 6.2507 23.6898 4.2371 9.8267 23.4293 9.7051 4.0985 13.4615 53.0834 108.3445 33.9600 1.0348 42.5887 2.4535 1.8850 10.8695 12.7577 34.1518 26.8521 1.3894 73.4904 18.3771 3.5890 11.2226 18.6224 56.1916 130.9029 224.4440 158.4749 280.3860 98.6245 63.1346 32.0267 8.8004 6.4634 75.2284 17.2983 27.1806 60.2923 60.0135 34.8770 37.2016 1.2728 31.1375 3.4614 44.2639 131.2820 40.9930 76.8703 46.6390 41.9851 30.1390 4.8396 20.3991 8.5508 37.4768 11.3648 2.1686 51.0045 8 7 7 7 6 6 6 6 6 6 6 6 6 6 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