Gaussian 09 GINC-KIMIK2028 CBGUSER 000195003 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 345.21070959999975 0 1 AuxInfo=1/0/N:9,11,8,13,10,15,12,19,14,25,20,21,22,23,17,18,26,16,24,1,2,3,6,7,4,5/E:(11,12)(13,14)(20,21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1/rA:51FFFOO1N2N2CCCCCCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s9;s10;s11;s12;s13;s6s7;s14;s16;s15;s17;s17;s18s20;s18s21;s1s2s3s16;s19;s4s5s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s20;s21;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-410.inp" -scrdir="/scratch/" chk=000195003.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 000195003 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 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 25 25 25 24 24 24 26 51 26 7 16 16 9 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 17 39 40 19 41 42 18 24 20 21 22 23 25 43 44 22 45 23 46 47 48 26 49 50 1.339 1.3411 1.339 1.3819 0.993 1.207 1.244 1.5226 1.5226 1.5346 1.5347 1.1073 1.1073 1.5347 1.1073 1.1073 1.5337 1.1073 1.1073 1.5345 1.1072 1.1072 1.5374 1.1079 1.1079 1.5348 1.1075 1.1075 1.5032 1.1095 1.1095 1.5329 1.1075 1.1075 1.4853 1.523 1.4049 1.4049 1.4028 1.4028 1.5323 1.1095 1.1094 1.3948 1.0895 1.3948 1.0895 1.0912 1.0912 1.4973 1.1131 1.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 9 9 9 10 10 27 8 8 8 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 17 17 39 13 13 13 19 19 41 6 6 7 7 18 14 14 20 16 16 22 15 15 15 25 25 43 17 17 22 17 17 23 18 18 20 18 18 21 1 1 1 2 2 3 19 19 19 26 26 49 4 4 5 4 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 15 15 15 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 51 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 17 39 40 39 40 40 19 41 42 41 42 42 18 24 18 24 24 20 21 21 22 23 23 25 43 44 43 44 44 22 45 45 23 46 46 20 47 47 21 48 48 2 3 16 3 16 16 26 49 50 49 50 50 5 25 25 112.7916 111.3895 109.8668 109.8668 109.9034 109.9032 105.7579 111.3908 109.897 109.8971 109.8674 109.8667 105.769 111.2748 109.8318 109.8317 109.993 109.9922 105.7713 111.3588 109.8572 109.8582 109.9123 109.9114 105.7931 111.3893 110.0945 110.0953 109.6998 109.6996 105.7054 111.3831 109.875 109.8759 109.916 109.9156 105.7208 110.6247 109.9342 109.9342 110.5817 110.5817 105.0473 111.1161 109.8051 109.8057 110.0733 110.0736 105.8326 119.4441 119.2583 119.4441 119.2582 115.0388 120.2364 120.2363 119.5258 119.7955 119.7955 120.4081 111.2288 110.33 110.3263 109.7805 109.7845 105.2215 120.3851 119.9247 119.69 120.3851 119.9246 119.6901 119.6478 120.136 120.2161 119.6478 120.1361 120.2162 104.343 104.7849 113.2743 104.3431 115.6969 113.2742 111.3465 110.9365 110.9303 109.3864 109.3515 104.6692 119.2725 109.2581 131.4694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 51 51 10 10 10 27 27 27 28 28 28 9 9 9 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 39 39 40 40 13 13 13 41 41 41 42 42 42 6 6 7 7 24 24 6 6 6 7 7 7 18 18 18 14 14 21 21 14 14 20 20 16 16 23 23 16 16 22 22 15 15 15 43 43 43 44 44 44 17 17 45 45 17 17 46 46 19 19 49 49 50 50 4 4 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 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 25 26 26 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 5 25 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 17 39 40 17 39 40 17 39 40 19 41 42 19 41 42 19 41 42 20 21 20 21 20 21 25 43 44 25 43 44 25 43 44 22 23 22 23 22 23 1 2 3 1 2 3 1 2 3 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 26 49 50 26 49 50 26 49 50 18 47 18 47 18 48 18 48 4 5 4 5 4 5 0.0089 -179.9742 179.9924 -58.0068 57.9923 57.9676 179.9685 -64.0324 -57.9831 64.0177 -179.9832 179.998 -57.9647 57.9617 -57.9984 64.0389 179.9653 57.9945 -179.9682 -64.0417 179.9858 -58.0054 57.9774 57.9678 179.9767 -64.0405 -57.9965 64.0123 179.9951 179.9848 -58.0918 58.061 58.041 179.9644 -63.8828 -58.072 63.8514 -179.9958 179.9802 -57.9778 57.9381 58.0033 -179.9547 -64.0389 -58.0422 63.9998 179.9156 179.9964 57.581 -57.5883 57.8446 -64.5708 -179.74 -57.851 179.7336 64.5644 -179.9926 -57.978 57.9922 57.9891 -179.9964 -64.0262 -57.9734 64.0412 -179.9886 -89.7739 89.7731 32.2624 -148.1906 148.19 -32.2631 -179.9926 57.9278 -57.9106 58.1489 -63.9306 -179.7691 -58.1332 179.7872 63.9488 -118.145 62.1912 -62.1929 118.1433 89.831 -89.8328 -92.496 27.9184 148.3328 -148.3372 -27.9229 92.4915 59.5835 179.9978 -59.5878 179.6192 -0.2296 0.069 -179.7798 -179.6192 0.2296 -0.069 179.7798 -179.4805 0.5707 0.1812 -179.7676 179.4804 -0.5707 -0.1813 179.7676 -179.8949 58.025 -57.8638 -57.4973 -179.5774 64.5339 57.7094 -64.3707 179.7406 -0.1248 179.824 179.7244 -0.3268 0.1248 -179.824 -179.7244 0.3268 -179.516 0.5037 -56.5434 123.4763 57.5434 -122.4369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 306 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 13469 LenP2D= 41396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 7.51D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00093 0.00287 0.00293 0.00304 0.00307 0.00310 0.00328 0.00329 0.00345 0.00392 0.00563 0.00746 0.01641 0.01675 0.01928 0.02026 0.02074 0.02083 0.02104 0.02117 0.02151 0.02194 0.02471 0.03413 0.03415 0.03422 0.03439 0.03456 0.03476 0.03498 0.03557 0.03774 0.04169 0.04696 0.04740 0.04772 0.04773 0.04777 0.04778 0.04783 0.04784 0.04851 0.05144 0.05388 0.07662 0.08136 0.08274 0.08310 0.08367 0.08393 0.08412 0.08417 0.08429 0.08439 0.09185 0.09615 0.11485 0.12161 0.12221 0.12249 0.12257 0.12272 0.12282 0.12330 0.12587 0.12828 0.13339 0.15317 0.15730 0.16002 0.16015 0.16164 0.18253 0.19963 0.21494 0.21813 0.21901 0.21902 0.21909 0.21910 0.21912 0.22012 0.22036 0.22586 0.22984 0.23394 0.24071 0.24296 0.24861 0.25001 0.25219 0.25682 0.26369 0.27656 0.28672 0.28981 0.28995 0.29006 0.29009 0.29102 0.29135 0.29239 0.29305 0.30487 0.31342 0.31883 0.32264 0.32287 0.32323 0.32650 0.32657 0.32661 0.32731 0.32812 0.32840 0.32866 0.32868 0.32872 0.32875 0.32886 0.32888 0.32890 0.32893 0.32896 0.32903 0.33123 0.33271 0.34325 0.34552 0.34771 0.34887 0.35463 0.35916 0.40874 0.41578 0.42316 0.43641 0.45096 0.45406 0.46272 0.46386 0.48005 0.48916 0.48995 0.62759 0.99223 RFO step: Lambda=-1.60874198D-08. 1 2 0.00079372 0.00000026 0.00000017 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 2.68098 2.66070 2.68072 2.65866 1.88209 2.36246 2.44377 2.93019 2.93014 2.92051 2.92025 2.09770 2.09763 2.92011 2.09786 2.09783 2.91870 2.09798 2.09802 2.92003 2.09809 2.09801 2.94003 2.09523 2.09514 2.91995 2.09752 2.09747 2.86969 2.09322 2.09279 2.91842 2.09841 2.09832 2.80949 2.85357 2.68257 2.67863 2.68617 2.68947 2.91074 2.09157 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1.85409 1.96126 1.89471 1.89626 1.92199 1.92088 1.86600 1.97051 1.90516 1.90528 1.91181 1.91258 1.85490 2.05706 2.00379 2.05802 2.00384 2.12114 2.11285 2.11540 2.05425 2.13112 2.08361 2.06845 1.95741 1.91814 1.91750 1.90875 1.90941 1.84949 2.12280 2.08142 2.07896 2.11816 2.08265 2.08237 2.09939 2.10865 2.07515 2.10331 2.10156 2.07831 1.86442 1.84971 1.96292 1.86449 1.95201 1.96305 1.97726 1.94056 1.93731 1.88225 1.87939 1.84059 2.12299 1.93632 2.22387 0.00237 -3.13718 -3.13829 -1.00776 1.01500 1.01415 -3.13851 -1.11574 -1.00749 1.12304 -3.13738 -3.13424 -1.00490 1.01849 -1.00369 1.12565 -3.13415 1.01811 -3.13574 -1.11235 -3.13651 -1.00574 1.01555 1.01575 -3.13666 -1.11537 -1.00642 1.12435 -3.13754 -3.13615 -1.01015 1.02122 1.01793 -3.13926 -1.10789 -1.00620 1.11979 -3.13202 -3.13983 -1.00920 1.01339 1.01297 -3.13960 -1.11701 -1.00925 1.12138 -3.13922 -3.13643 1.01663 -1.00663 1.01503 -1.11509 -3.13836 -1.00470 -3.13482 1.12510 -3.13685 -1.00615 1.01456 1.01523 -3.13724 -1.11654 -1.00648 1.12422 -3.13826 -1.49895 1.60196 0.61561 -2.56667 2.66848 -0.51379 -3.13879 1.01725 -1.01124 1.01743 -1.10972 -3.13821 -1.01112 -3.13827 1.11643 2.65337 -0.49073 -2.64718 0.49191 0.00425 -3.13985 -1.62531 0.47274 2.57097 -2.57995 -0.48189 1.61634 1.03772 3.13577 -1.04918 3.09995 -0.04683 -0.00234 3.13406 -3.09969 0.04608 0.00254 -3.13487 -3.14141 0.00358 0.00267 -3.13553 3.14153 -0.00371 -0.00247 3.13546 -3.12630 1.03380 -1.00933 -0.99379 -3.11688 1.12317 1.02473 -1.09836 -3.14149 -0.00026 3.13801 -3.13667 0.00159 -0.00015 -3.13814 3.13726 -0.00073 -3.11420 0.02958 -0.95875 2.18503 1.01976 -2.11965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.002882 0.000794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.686433e-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 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 25 25 25 24 24 24 26 51 26 7 16 16 9 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 17 39 40 19 41 42 18 24 20 21 22 23 25 43 44 22 45 23 46 47 48 26 49 50 1.4187 1.408 1.4186 1.4069 0.996 1.2502 1.2932 1.5506 1.5506 1.5455 1.5453 1.1101 1.11 1.5453 1.1101 1.1101 1.5445 1.1102 1.1102 1.5452 1.1103 1.1102 1.5558 1.1087 1.1087 1.5452 1.11 1.1099 1.5186 1.1077 1.1075 1.5444 1.1104 1.1104 1.4867 1.51 1.4196 1.4175 1.4215 1.4232 1.5403 1.1068 1.107 1.4075 1.0966 1.4086 1.0965 1.0936 1.095 1.5159 1.1077 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 9 9 9 10 10 27 8 8 8 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 17 17 39 13 13 13 19 19 41 6 6 7 7 18 14 14 20 16 16 22 15 15 15 25 25 43 17 17 22 17 17 23 18 18 20 18 18 21 1 1 1 2 2 3 19 19 19 26 26 49 4 4 5 4 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 15 15 15 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 51 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 17 39 40 39 40 40 19 41 42 41 42 42 18 24 18 24 24 20 21 21 22 23 23 25 43 44 43 44 44 22 45 45 23 46 46 20 47 47 21 48 48 2 3 16 3 16 16 26 49 50 49 50 50 5 25 25 109.0113 113.3036 109.2547 109.2684 109.2749 109.2651 106.2301 113.2094 109.3172 109.2873 109.2748 109.2689 106.2462 112.9839 109.3216 109.3312 109.3435 109.3842 106.2535 113.3156 109.2394 109.2356 109.2782 109.2919 106.2358 112.7605 109.6861 109.6939 109.1053 109.0971 106.2879 113.2251 109.3198 109.2973 109.2703 109.2575 106.2319 112.3787 108.5579 108.6499 110.1166 110.056 106.9126 112.9014 109.1588 109.1632 109.5388 109.5826 106.2786 117.8664 114.8091 117.9198 114.8086 121.5285 121.0546 121.2048 117.7015 122.1031 119.381 118.5157 112.1501 109.9032 109.8635 109.3634 109.4006 105.969 121.6282 119.255 119.1162 121.3593 119.3271 119.3132 120.2832 120.8161 118.9003 120.5117 120.4078 119.0802 106.8254 105.9776 112.4649 106.8288 111.8447 112.4731 113.2888 111.1873 110.9982 107.8456 107.6803 105.4585 121.6395 110.9429 127.4175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 51 51 10 10 10 27 27 27 28 28 28 9 9 9 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 39 39 40 40 13 13 13 41 41 41 42 42 42 6 6 7 7 24 24 6 6 6 7 7 7 18 18 18 14 14 21 21 14 14 20 20 16 16 23 23 16 16 22 22 15 15 15 43 43 43 44 44 44 17 17 45 45 17 17 46 46 19 19 49 49 50 4 4 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 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 25 26 26 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 24 24 24 24 24 24 24 24 24 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 5 25 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 17 39 40 17 39 40 17 39 40 19 41 42 19 41 42 19 41 42 20 21 20 21 20 21 25 43 44 25 43 44 25 43 44 22 23 22 23 22 23 1 2 3 1 2 3 1 2 3 22 45 22 45 23 46 23 46 20 47 20 47 21 48 21 48 26 49 50 26 49 50 26 49 50 18 47 18 47 18 48 18 48 4 5 4 5 4 0.1333 -179.7387 -179.8101 -57.7439 58.1529 58.1046 -179.8292 -63.9324 -57.7275 64.3388 -179.7644 -179.586 -57.5819 58.3508 -57.512 64.4922 -179.5752 58.3295 -179.6664 -63.7337 -179.7219 -57.6354 58.1766 58.1881 -179.7254 -63.9133 -57.6747 64.4118 -179.7761 -179.7013 -57.8926 58.4949 58.3068 -179.8844 -63.4969 -57.6678 64.1409 -179.4716 -179.8984 -57.8253 58.0613 58.0367 -179.8902 -64.0036 -57.8283 64.2448 -179.8686 -179.7139 58.242 -57.6824 58.1498 -63.8943 -179.8187 -57.5735 -179.6176 64.458 -179.7385 -57.6572 58.1211 58.1607 -179.758 -63.9797 -57.6761 64.4052 -179.8165 -85.8256 91.8495 35.3294 -146.9955 152.9447 -29.3802 -179.8361 58.2865 -57.9391 58.2964 -63.5811 -179.8066 -57.9315 -179.8089 63.9655 152.0235 -28.1197 -151.672 28.1849 0.2362 -179.9069 -93.1324 27.0806 147.3038 -147.8291 -27.616 92.6072 59.4534 179.6665 -60.1103 177.6208 -2.6769 -0.1332 179.569 -177.605 2.6357 0.1455 -179.6138 -179.9925 0.2067 0.1495 -179.6514 180.0006 -0.2118 -0.1374 179.6502 -179.1086 59.2454 -57.818 -56.9233 -178.5693 64.3672 58.7305 -62.9155 -179.979 -0.0138 179.7908 -179.7165 0.0882 -0.0113 -179.8017 179.748 -0.0423 -178.4077 1.7295 -54.9074 125.2298 58.4533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.21070959999975 AuxInfo=1/0/N:9,11,8,13,10,15,12,19,14,25,20,21,22,23,17,18,26,16,24,1,2,3,6,7,4,5/E:(11,12)(13,14)(20,21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1/rA:51FFFOO1N2N2CCCCCCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s9;s10;s11;s12;s13;s6s7;s14;s16;s15;s17;s17;s18s20;s18s21;s1s2s3s16;s19;s4s5s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s20;s21;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6277967 0.0297972 0.0289656 -14.12196 -14.12170 -10.16481 -10.03444 -10.00876 -9.93465 -9.92654 -9.92252 -9.92250 -9.91586 -9.91583 -9.91574 -9.90469 -9.89823 -9.89577 -9.89230 -9.89176 -9.88907 -9.88791 -9.88747 -9.88711 -1.25410 -1.14706 -1.14593 -1.10922 -1.03298 -0.94393 -0.80998 -0.75706 -0.74501 -0.73463 -0.71787 -0.69809 -0.69777 -0.67476 -0.64690 -0.61970 -0.60217 -0.58711 -0.57645 -0.55992 -0.55504 -0.54976 -0.53936 -0.53709 -0.52835 -0.52473 -0.51906 -0.51476 -0.49020 -0.44891 -0.44480 -0.44263 -0.43662 -0.42951 -0.41950 -0.41473 -0.41212 -0.41162 -0.40984 -0.39893 -0.39521 -0.38983 -0.38766 -0.37805 -0.37309 -0.37288 -0.36650 -0.36499 -0.35961 -0.35371 -0.35268 -0.34343 -0.34082 -0.33828 -0.32936 -0.32555 -0.32281 -0.31286 -0.31143 -0.29931 -0.29740 -0.29652 -0.29013 -0.28688 -0.28082 -0.27803 -0.27496 -0.26312 -0.25859 -0.24577 -0.23488 -0.23344 -0.14499 -0.06150 -0.05180 -0.03995 -0.01268 0.03264 0.04301 0.07373 0.07675 0.07742 0.08075 0.08280 0.08789 0.09915 0.10225 0.11157 0.12029 0.12172 0.12173 0.12363 0.13361 0.13421 0.13589 0.13872 0.14617 0.14958 0.15149 0.15617 0.15993 0.16485 0.16658 0.17324 0.17747 0.18138 0.18603 0.18722 0.19158 0.19399 0.19538 0.19701 0.19793 0.21049 0.21230 0.21944 0.22383 0.23049 0.23246 0.23329 0.23594 0.23974 0.24060 0.24566 0.25505 0.25874 0.27100 0.27372 0.29096 0.29125 0.29298 0.29387 0.29593 0.29992 0.30145 0.31080 0.31133 0.32161 0.32633 0.33207 0.33476 0.33935 0.34653 0.34841 0.35217 0.35480 0.36738 0.36959 0.37762 0.37818 0.37916 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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 1 -2.8856 0.9266 0.0464 3.0311 -194.8469 -163.2566 -147.7244 23.5949 0.9191 -0.6112 -26.2376 5.3527 20.8849 23.5949 0.9191 -0.6112 -116.7456 3.8701 16.5769 40.7870 -132.4484 3.1266 40.3429 2.1857 5.9420 -1.4764 -40511.7736 -1660.1515 -525.3965 2324.3405 64.0296 -139.5554 -24.3471 -21.2571 -22.6424 -7662.8527 -6623.7326 -357.0731 -30.4679 -11.0753 -15.7129 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.21070959999975 AuxInfo=1/0/N:9,11,8,13,10,15,12,19,14,25,20,21,22,23,17,18,26,16,24,1,2,3,6,7,4,5/E:(11,12)(13,14)(20,21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1/rA:51FFFOO1N2N2CCCCCCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s9;s10;s11;s12;s13;s6s7;s14;s16;s15;s17;s17;s18s20;s18s21;s1s2s3s16;s19;s4s5s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s20;s21;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6999524 0.0275806 0.0273055 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= 266 268 268 268 268 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 108501 LenC2= 13235 LenP2D= 40698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.80D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 263 263 264 264 264 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1296.25736723352 -1295.83763575650 0.419731477021 -1296.59407443244 -0.756438675946 -1296.73234710263 -0.138272670190 -1296.79274432553 -0.060397222897 -1296.81894485606 -0.026200530527 -1296.82528935900 -0.006344502940 -1296.82646824705 -0.001178888056 -1296.82651844255 -0.000050195497 -1296.82652343414 -0.000004991587 -1296.82619375795 0.000329676190 -1296.82619594605 -0.000002188099 -1296.82619537807 0.000000567971 -1296.82619674700 -0.000001368922 -1296.82619678945 -0.000000042449 -1296.82619679201 -0.000000002566 -1296.82619679203 -0.000000000019 -1296.82619679202 0.000000000010 -1296.82619679 18 1.292114155244e+03 -7.142349526508e+03 2.500050694321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13528450e+00 3.64555672e-01 1.82682655e-02 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 9 9 9 8 8 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 -0.037571964 -0.011686248 -0.062847422 0.071995436 -0.010673075 -0.000401810 -0.037649344 -0.016808759 0.061607989 -0.012224332 -0.029150506 -0.000934414 -0.008420352 0.070177187 0.002315325 0.008606416 0.003898981 -0.060238529 0.008529231 -0.001069817 0.060369240 -0.000891444 0.005848550 0.000166381 0.001287349 -0.006220506 -0.000180010 0.001128097 -0.005381924 -0.000144305 -0.001268010 0.006370930 0.000189590 -0.002585760 0.002367147 0.000033633 0.001009775 -0.005954970 -0.000171094 0.000440119 0.006835894 0.000343461 -0.002164933 0.005159101 0.000151984 -0.016780494 -0.011433089 -0.000492673 -0.005804502 0.009999221 0.000401768 0.011120233 -0.002813804 -0.000094393 -0.000939519 -0.000032429 -0.000036575 -0.002396244 -0.000335128 0.004771351 -0.002313388 0.000021624 -0.004822956 0.003670824 -0.002268114 0.007544302 0.003728605 -0.001705255 -0.007666198 0.009356082 0.042682317 0.001777802 0.010878711 0.000247806 -0.000003404 0.003201597 -0.052425946 -0.001756072 -0.000007729 0.000259658 -0.001867717 -0.000047171 0.000024947 0.001886908 -0.000003471 -0.000214453 0.001963465 0.000035302 0.000027952 -0.001978373 0.000182891 0.000130109 -0.001971930 0.000143277 -0.000111959 0.001962506 -0.000000659 0.000174498 -0.001982270 -0.000037936 -0.000071571 0.001994667 -0.000018337 0.000536191 0.001028139 0.000014095 0.000694074 -0.000966970 -0.000053241 -0.000429315 0.001757715 -0.000014632 -0.000203927 -0.001793251 -0.000558495 -0.002907810 0.000777456 -0.000514660 -0.002733741 -0.000999921 0.000174335 0.000108983 -0.001983150 0.000141173 -0.000143078 0.001988599 0.000570274 -0.001712615 0.000309866 0.000556186 -0.001714925 -0.000416560 -0.002487769 0.001731490 0.003513065 -0.002458759 0.002034939 -0.003360011 0.002026958 -0.000839022 0.002028056 0.002023905 -0.000662898 -0.002092050 -0.002545135 0.003122115 -0.001855662 -0.002450954 0.003020216 0.002053892 0.001388364 0.004230955 0.000120560 0.071995436 0.015312854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1296.85799142346 -1296.85802205702 -0.000030633564 -1296.85801292209 0.000009134933 -1296.85802280646 -0.000009884371 -1296.85802311629 -0.000000309833 -1296.85802314841 -0.000000032114 -1296.85802314892 -0.000000000514 -1296.85802314907 -0.000000000147 -1296.85802314911 -0.000000000041 -1296.85802315 9 1.290669022824e+03 -7.065267212194e+03 2.462345713429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.324469 -24.318834 -24.318786 -18.811169 -18.769573 -14.124083 -14.123931 -10.173632 -10.040091 -10.021368 -9.950461 -9.932561 -9.929552 -9.927882 -9.922371 -9.922352 -9.919457 -9.909922 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0.133829 0.135676 0.138315 0.140750 0.143140 0.147177 0.150758 0.151453 0.157734 0.160265 0.161857 0.166362 0.169321 0.174988 0.181495 0.182842 0.186872 0.188481 0.190215 0.191680 0.197417 0.203455 0.212543 0.215979 0.218047 0.224823 0.228299 0.231145 0.234295 0.238816 0.250889 0.252748 0.258939 0.274080 0.276007 0.280736 0.284745 0.288927 0.292664 0.296031 0.297752 0.301149 0.303446 0.311497 0.314881 0.316674 0.326371 0.332703 0.337012 0.338574 0.340187 0.347317 0.352843 0.363552 0.365480 0.371783 0.373337 0.374964 0.381619 0.386741 0.389798 0.392133 0.397736 0.402794 0.415547 0.427412 0.429600 0.433338 0.439715 0.442826 0.450431 0.455155 0.461625 0.466715 0.472318 0.479196 0.488523 0.497653 0.500053 0.506029 0.515830 0.517624 0.532639 0.535259 0.541145 0.548138 0.554541 0.574430 0.579623 0.600847 0.608611 0.614267 0.627178 0.639335 0.649857 0.667963 0.673652 0.679427 0.700580 0.740137 0.749049 0.762916 0.772431 0.779745 0.783701 0.802621 0.812286 0.833146 0.849491 0.858515 0.864614 0.874633 0.897862 0.917201 0.919463 0.927170 0.941762 0.946395 0.952855 0.961025 0.964642 0.971663 0.985834 0.992634 1.000041 1.007624 1.018550 1.021977 1.027658 1.032278 1.036622 1.058857 1.069120 1.075012 1.077941 1.111158 1.119505 1.130050 1.138643 1.147340 1.151456 1.166156 1.168881 1.169249 1.176365 1.182370 1.200087 1.202293 1.215301 1.222703 1.267389 1.286720 1.331163 1.352509 1.375967 1.397692 1.420479 1.454269 1.491260 1.553046 1.565415 1.676124 1.799467 1.867762 2.176929 22.262284 22.388185 22.403590 22.488315 22.507221 22.542207 22.556825 22.570738 22.589967 22.613553 22.640691 22.662000 22.667633 22.675750 22.679218 22.686976 22.687742 22.718371 22.770088 31.377399 31.386936 41.450542 41.519824 52.899289 52.933265 53.045398 37.166259 37.166590 37.166732 29.116232 29.117235 22.044275 22.044789 15.964136 15.957873 15.954203 15.954255 15.955333 15.954196 15.954044 15.953562 15.955021 15.955909 15.956684 15.958041 15.958030 15.958049 15.958096 15.958081 15.958179 15.958185 15.957840 3.282530 3.846936 3.879062 2.093653 2.510665 2.858677 1.516835 1.666920 1.369051 1.487974 1.564482 1.588448 1.629743 1.589212 1.598118 1.828646 2.036298 2.246372 1.641681 1.585784 1.758827 2.220701 1.766631 2.800220 1.298168 1.564329 1.208795 1.346000 1.644682 1.632271 0.995670 1.078448 1.461284 1.073979 1.499931 2.207043 1.136136 3.086280 2.656939 1.476105 1.636325 1.863711 1.160803 2.966865 2.201962 2.249691 1.347443 1.258892 3.496468 2.058739 1.959193 1.316746 1.286217 1.917467 1.825474 1.327374 1.281661 1.307596 1.399551 1.409441 1.146782 1.234397 1.268437 1.425986 1.172428 1.171173 1.202082 2.047242 1.607188 1.148496 2.431053 1.472270 2.148170 1.803095 1.431392 2.265067 2.523181 3.008252 4.310826 1.558530 2.077276 1.637101 0.977704 1.057639 0.994382 1.199867 1.913172 1.280827 1.179618 2.062201 1.114430 1.525040 1.289588 1.286031 1.398201 1.722713 1.734311 1.346511 1.456349 1.189513 1.394609 1.959744 1.287792 1.298413 1.453797 1.504736 1.304995 1.281783 1.262308 1.274036 1.397531 1.072475 1.155507 1.221005 1.580614 1.497911 1.562361 1.345467 1.516724 1.578263 1.419773 1.635423 1.507832 1.487525 1.412595 1.504025 1.133486 1.468669 1.553299 1.517433 1.566300 1.993971 1.538455 1.085287 1.098052 1.282688 1.648234 1.777293 1.532864 1.962738 1.870629 1.652140 1.622605 1.555146 1.600967 1.917835 1.734733 1.692182 1.951541 1.753147 1.847146 2.307849 2.135772 1.995147 1.640700 1.900382 1.804938 1.904002 1.848811 2.229383 2.186384 1.945141 1.830992 2.205799 2.307034 1.947615 1.730277 1.957308 1.627330 2.654886 2.317553 3.120353 2.850737 2.233480 1.998410 1.960679 1.700963 1.936008 1.572657 1.724577 2.542896 2.407734 1.836721 3.013745 2.857759 2.208195 2.194971 2.583586 2.225164 2.203505 1.703558 2.171514 2.699496 2.585750 2.505711 2.764555 3.278120 2.613739 2.586923 2.090456 3.063681 2.764016 2.798585 2.668532 2.826684 3.050713 2.919588 3.057520 3.253101 3.082454 3.303447 3.206399 3.075343 2.495693 3.041931 3.049163 3.094373 2.997270 2.810601 3.051867 2.998677 2.921217 3.005285 3.074805 2.660695 3.041631 3.244325 2.709685 2.688997 2.631143 2.622720 3.232011 2.631355 2.826252 2.805085 2.583894 2.569838 2.647878 2.820528 3.812956 3.005135 2.700980 2.882200 3.085624 2.764673 2.843583 3.028978 3.210515 3.196806 3.193198 2.903206 2.937488 3.477459 4.152649 5.153982 6.333280 6.418327 6.463810 57.406276 57.404428 57.397483 57.413156 57.411984 57.416008 57.408086 57.414688 57.411337 57.408095 57.401121 57.389531 57.376288 57.388688 57.380995 57.378409 57.371504 57.399537 57.382290 80.094826 80.044380 105.854758 105.843191 135.440295 135.435085 135.432630 1.290669022824D+03 PT24091.300S Thu Nov 2 08:03:50 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13095 0.86128 1.02971 0.89143 1.35617 1.36546 1.22645 0.44710 0.45393 0.35759 1.13095 0.86127 1.03079 0.88729 1.18260 1.35100 1.41361 0.32417 0.44862 0.49265 1.13095 0.86128 1.02971 0.89142 1.35593 1.34752 1.24464 0.44692 0.44210 0.36960 1.13231 0.85944 0.95024 0.87629 1.00333 1.19673 1.26617 0.20641 0.41096 0.52048 1.13245 0.85923 0.97482 0.82900 1.28157 1.11287 1.01788 0.40640 0.22853 0.36005 1.16052 0.82927 0.96678 0.91227 0.87130 0.81542 1.00835 0.16440 0.18387 0.05388 1.16052 0.82927 0.96677 0.91228 0.87123 0.81169 1.01216 0.16430 0.17774 0.06012 1.17429 0.81419 0.72363 0.61442 0.86729 0.87828 0.91616 0.05619 0.13384 0.21967 1.17429 0.81420 0.72386 0.61276 0.86679 0.87947 0.91540 0.05385 0.13711 0.21720 1.17428 0.81420 0.72373 0.61462 0.86492 0.88171 0.91614 0.04458 0.13377 0.20799 1.17429 0.81420 0.72381 0.61269 0.86752 0.87913 0.91518 0.05399 0.13713 0.21625 1.17430 0.81418 0.72615 0.61502 0.85988 0.87564 0.92198 0.05429 0.12215 0.23321 1.17429 0.81420 0.72368 0.61417 0.86694 0.87816 0.91675 0.05354 0.13315 0.21725 1.17423 0.81414 0.72081 0.69191 0.86799 0.88763 0.93208 0.07308 0.14757 0.27703 1.17428 0.81421 0.72334 0.61528 0.86662 0.88156 0.91523 0.04766 0.13626 0.20123 1.17412 0.81402 0.73929 0.60017 0.83404 0.84159 0.94592 0.09952 0.14627 0.17986 1.17441 0.81387 0.76047 0.38923 0.89333 0.76762 0.92308 -0.10669 0.12521 -0.26805 1.17427 0.81394 0.74833 0.39743 0.86981 0.83348 0.93469 -0.14622 0.17044 -0.22698 1.17427 0.81425 0.72246 0.61777 0.86001 0.87814 0.92837 0.05459 0.10205 0.23368 1.17435 0.81399 0.75173 0.54316 0.90292 0.79247 0.93700 0.11800 0.21773 0.15945 1.17435 0.81399 0.75172 0.54317 0.90288 0.79324 0.93626 0.11793 0.22339 0.15391 1.17437 0.81395 0.75348 0.55074 0.90741 0.77826 0.93682 0.11592 0.20431 0.13740 1.17437 0.81395 0.75349 0.55076 0.90746 0.77727 0.93777 0.11613 0.19834 0.14320 1.17463 0.81384 0.82646 0.19314 0.72156 0.93181 0.72831 0.08402 0.07986 0.08155 1.17422 0.81418 0.72561 0.63446 0.85428 0.90886 0.93319 0.07391 0.14750 0.23309 1.17463 0.81389 0.81057 0.21584 0.90149 0.83690 0.71618 0.10870 0.07928 0.17978 0.51513 0.28347 0.51512 0.28347 0.51529 0.28464 0.51529 0.28464 0.51511 0.28486 0.51511 0.28485 0.51531 0.28536 0.51531 0.28536 0.51439 0.26775 0.51440 0.26775 0.51483 0.28416 0.51482 0.28414 0.51256 0.27321 0.51256 0.27320 0.51501 0.28918 0.51501 0.28914 0.51174 0.26897 0.51181 0.26925 0.51844 0.23541 0.51844 0.23542 0.51599 0.23134 0.51600 0.23133 0.50376 0.24244 0.50375 0.24250 0.47353 0.15407 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 F F F O O 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 -0.120070 -0.122951 -0.120068 -0.422364 -0.202808 0.033946 0.033925 -0.397961 -0.394934 -0.375939 -0.394184 -0.396795 -0.392140 -0.586482 -0.375666 -0.374812 0.527505 0.430803 -0.385588 -0.410797 -0.410849 -0.372660 -0.372737 0.364826 -0.499301 0.162729 0.201398 0.201405 0.200067 0.200079 0.200038 0.200038 0.199323 0.199331 0.217857 0.217850 0.201010 0.201038 0.214228 0.214242 0.195818 0.195851 0.219289 0.218939 0.246146 0.246142 0.252666 0.252677 0.253801 0.253743 0.372395 0.00000 -14.12408 -14.12393 -10.17363 -10.04009 -10.02137 -9.95046 -9.93256 -9.92955 -9.92788 -9.92237 -9.92235 -9.91946 -9.90992 -9.90228 -9.89888 -9.89670 -9.89561 -9.89348 -9.89184 -9.89176 -9.89136 -1.20749 -1.13290 -1.12612 -1.07812 -1.01723 -0.93743 -0.80619 -0.75595 -0.74170 -0.73306 -0.71776 -0.70037 -0.69514 -0.67629 -0.64809 -0.61901 -0.59895 -0.58440 -0.57747 -0.57297 -0.55317 -0.53730 -0.53371 -0.52752 -0.52315 -0.51940 -0.51766 -0.51498 -0.48368 -0.44477 -0.44294 -0.44053 -0.43418 -0.42795 -0.41659 -0.41253 -0.41177 -0.40662 -0.40592 -0.39424 -0.39088 -0.38738 -0.38475 -0.37788 -0.37637 -0.37332 -0.36673 -0.36417 -0.36022 -0.35747 -0.35471 -0.34710 -0.34536 -0.34336 -0.33356 -0.32847 -0.32525 -0.31411 -0.31098 -0.30541 -0.29996 -0.29362 -0.28907 -0.28870 -0.28410 -0.28196 -0.27824 -0.27687 -0.26548 -0.24624 -0.23518 -0.22581 -0.15673 -0.07401 -0.05485 -0.05274 -0.01921 -0.01217 0.02982 0.03679 0.05870 0.06804 0.07571 0.07665 0.08004 0.08431 0.09554 0.09907 0.10483 0.11704 0.12002 0.12309 0.12441 0.13383 0.13568 0.13831 0.14075 0.14314 0.14718 0.15076 0.15145 0.15773 0.16026 0.16186 0.16636 0.16932 0.17499 0.18150 0.18284 0.18687 0.18848 0.19022 0.19168 0.19742 0.20345 0.21254 0.21598 0.21805 0.22482 0.22830 0.23114 0.23429 0.23882 0.25089 0.25275 0.25894 0.27408 0.27601 0.28074 0.28474 0.28893 0.29266 0.29603 0.29775 0.30115 0.30345 0.31150 0.31488 0.31667 0.32637 0.33270 0.33701 0.33857 0.34019 0.34732 0.35284 0.36355 0.36548 0.37178 0.37334 0.37496 0.38162 0.38674 0.38980 0.39213 0.39774 0.40279 0.41555 0.42741 0.42960 0.43334 0.43972 0.44283 0.45043 0.45516 0.46163 0.46672 0.47232 0.47920 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AuxInfo=1/0/N:9,11,8,13,10,15,12,19,14,25,20,21,22,23,17,18,26,16,24,1,2,3,6,7,4,5/E:(11,12)(13,14)(20,21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1/rA:51FFFOO1N2N2CCCCCCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s9;s10;s11;s12;s13;s6s7;s14;s16;s15;s17;s17;s18s20;s18s21;s1s2s3s16;s19;s4s5s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s20;s21;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000195003 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H25F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.21070959999975 0 1 AuxInfo=1/0/N:9,11,8,13,10,15,12,19,14,25,20,21,22,23,17,18,26,16,24,1,2,3,6,7,4,5/E:(11,12)(13,14)(20,21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1/rA:51FFFOO1N2N2CCCCCCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s9;s10;s11;s12;s13;s6s7;s14;s16;s15;s17;s17;s18s20;s18s21;s1s2s3s16;s19;s4s5s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s20;s21;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16120.inp" -scrdir="/scratch/" chk=000195003-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 000195003 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 19 19 19 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 1 1 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000057 0.077717 0.023514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.899033e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2015.3944579618 310 724 310 98 98 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 51 51 51 1.00e+00 60 F C19H25F3N2O2 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 0 345.21070959999975 AuxInfo=1/0/N:9,11,8,13,10,15,12,19,14,25,20,21,22,23,17,18,26,16,24,1,2,3,6,7,4,5/E:(11,12)(13,14)(20,21,22)(23,24)/CRV:11.3,12.3,13.3,14.3,15.3,16.3,17.3,23.2,24.2,26.1/rA:51FFFOO1N2N2CCCCCCCCCC3C3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s8;s8;s9;s10;s11;s12;s13;s6s7;s14;s16;s15;s17;s17;s18s20;s18s21;s1s2s3s16;s19;s4s5s25;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s19;s19;s20;s21;s22;s23;s25;s25;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6999523 0.0275806 0.0273055 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= 21321 NPrTT= 108501 LenC2= 13235 LenP2D= 40698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.80D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 264 264 264 265 265 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1296.26408213416 -1294.98856727388 1.275514860279 -1294.65777671175 0.330790562130 -1294.31985944271 0.337917269040 -1296.75816399259 -2.438304549878 -1296.79491230336 -0.036748310774 -1296.84815921844 -0.053246915082 -1296.85724419388 -0.009084975438 -1296.85777429037 -0.000530096490 -1296.85791646938 -0.000142179008 -1296.85798914916 -0.000072679781 -1296.85808205229 -0.000092903132 -1296.85809779766 -0.000015745366 -1296.85810064841 -0.000002850752 -1296.85787862318 0.000222025237 -1296.85788050525 -0.000001882077 -1296.85787987538 0.000000629871 -1296.85788065333 -0.000000777949 -1296.85788068974 -0.000000036405 -1296.85788069074 -0.000000001004 -1296.85788069084 -0.000000000100 -1296.85788069089 -0.000000000045 -1296.85788069089 -0.000000000002 -1296.85788069 23 1.290669579246e+03 -7.065268243005e+03 2.462346325106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 510000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 4.88D+02 1.21D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 2.17D+02 3.37D+00. 153 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 7.79D-01 9.56D-02. 152 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 6.70D-04 4.09D-03. 89 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 1.78D-07 2.95D-05. 14 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 1.42D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 3.10D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 717 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.658 18.173 180.376 26.824 -3.208 190.409 459.140 36.191 348.058 71.191 -10.423 395.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5093.100S Thu Nov 2 08:25:18 2017 -24.32446 -24.31883 -24.31877 -18.81117 -18.76957 -14.12408 -14.12393 -10.17363 -10.04009 -10.02137 -9.95045 -9.93255 -9.92954 -9.92787 -9.92236 -9.92233 -9.91945 -9.90991 -9.90227 -9.89888 -9.89670 -9.89561 -9.89347 -9.89184 -9.89175 -9.89136 -1.20749 -1.13290 -1.12611 -1.07812 -1.01723 -0.93743 -0.80618 -0.75595 -0.74170 -0.73306 -0.71775 -0.70036 -0.69513 -0.67628 -0.64808 -0.61901 -0.59894 -0.58440 -0.57747 -0.57297 -0.55316 -0.53729 -0.53370 -0.52752 -0.52315 -0.51939 -0.51766 -0.51498 -0.48367 -0.44477 -0.44294 -0.44053 -0.43417 -0.42795 -0.41659 -0.41252 -0.41177 -0.40661 -0.40591 -0.39424 -0.39088 -0.38737 -0.38474 -0.37787 -0.37637 -0.37332 -0.36673 -0.36417 -0.36021 -0.35747 -0.35470 -0.34709 -0.34536 -0.34336 -0.33355 -0.32846 -0.32524 -0.31411 -0.31098 -0.30541 -0.29996 -0.29362 -0.28907 -0.28870 -0.28410 -0.28196 -0.27825 -0.27687 -0.26548 -0.24624 -0.23518 -0.22581 -0.15673 -0.07401 -0.05485 -0.05274 -0.01920 -0.01218 0.02983 0.03679 0.05871 0.06807 0.07571 0.07666 0.08004 0.08432 0.09555 0.09908 0.10484 0.11704 0.12003 0.12309 0.12441 0.13383 0.13569 0.13833 0.14075 0.14314 0.14719 0.15077 0.15146 0.15774 0.16027 0.16187 0.16636 0.16933 0.17500 0.18150 0.18285 0.18688 0.18849 0.19021 0.19168 0.19742 0.20347 0.21255 0.21599 0.21806 0.22483 0.22830 0.23114 0.23429 0.23882 0.25090 0.25277 0.25898 0.27406 0.27604 0.28079 0.28475 0.28894 0.29267 0.29604 0.29775 0.30114 0.30345 0.31152 0.31489 0.31669 0.32637 0.33272 0.33702 0.33857 0.34019 0.34733 0.35285 0.36356 0.36549 0.37180 0.37333 0.37499 0.38162 0.38674 0.38988 0.39213 0.39774 0.40282 0.41558 0.42741 0.42961 0.43333 0.43972 0.44285 0.45045 0.45517 0.46165 0.46676 0.47234 0.47919 0.48852 0.49766 0.50005 0.50603 0.51585 0.51763 0.53265 0.53526 0.54116 0.54814 0.55454 0.57444 0.57964 0.60085 0.60861 0.61426 0.62717 0.63934 0.64986 0.66797 0.67365 0.67941 0.70057 0.74013 0.74905 0.76292 0.77244 0.77974 0.78370 0.80261 0.81228 0.83316 0.84951 0.85851 0.86464 0.87464 0.89786 0.91721 0.91947 0.92716 0.94177 0.94639 0.95286 0.96103 0.96464 0.97167 0.98584 0.99264 1.00005 1.00762 1.01855 1.02197 1.02766 1.03227 1.03660 1.05885 1.06914 1.07501 1.07794 1.11115 1.11950 1.13005 1.13864 1.14734 1.15146 1.16617 1.16888 1.16924 1.17636 1.18238 1.20008 1.20230 1.21529 1.22271 1.26741 1.28671 1.33115 1.35250 1.37596 1.39770 1.42048 1.45427 1.49126 1.55305 1.56541 1.67612 1.79950 1.86779 2.17698 22.26229 22.38819 22.40360 22.48832 22.50723 22.54221 22.55684 22.57075 22.58997 22.61356 22.64070 22.66201 22.66764 22.67576 22.67922 22.68698 22.68775 22.71838 22.77010 31.37740 31.38694 41.45054 41.51982 52.89930 52.93327 53.04541 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 F F F O O 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 -0.151323 -0.135120 -0.151168 -0.417772 -0.231002 -0.004279 -0.003816 -0.388402 -0.386019 -0.367596 -0.383585 -0.388966 -0.385410 -0.571462 -0.368818 -0.163131 0.516235 0.485084 -0.376205 -0.417869 -0.428641 -0.356992 -0.372374 0.293913 -0.487910 0.171003 0.196539 0.196652 0.195540 0.195306 0.195425 0.195391 0.194064 0.194257 0.212464 0.212946 0.196754 0.196721 0.212475 0.211004 0.191515 0.191872 0.218861 0.217111 0.239958 0.239977 0.252029 0.234760 0.252529 0.252056 0.375418 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 F F F O O N N C C C C C C C C C C C C C C C C C C C -0.151323 -0.135120 -0.151168 -0.042354 -0.231002 -0.004279 -0.003816 0.004788 0.004827 0.023220 0.004735 0.036445 0.008065 -0.147983 0.014569 -0.163131 0.516235 0.485084 0.059767 -0.177910 -0.188664 -0.104964 -0.137614 0.293913 0.016676 0.171003 0.00000 -1.39925007e+00 -1.84698721e-01 1.28776091e-01 3.31658374e+02 1.81733056e+01 1.80375835e+02 2.68243287e+01 -3.20840739e+00 1.90408765e+02 -9.6708 -4.2742 -2.4954 -0.0013 0.0005 0.0011 3.6518 4.2830 11.8867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.4691 3.2373 11.8686 17.2031 22.0177 30.0542 34.4622 45.4944 60.2490 73.3567 78.2692 81.6552 98.7263 113.4108 118.4973 126.2004 132.0426 143.6824 151.4485 177.4231 215.4639 218.8596 240.7380 269.3444 293.3178 305.4420 332.4611 351.3189 362.1145 386.0656 399.8488 410.8090 434.7620 443.4414 478.3577 498.6674 502.5452 511.5503 530.3489 561.7990 588.4109 597.6225 634.5967 638.1664 654.9934 720.1748 722.3703 727.1992 730.7145 749.0623 757.8878 784.4981 806.9872 831.7631 842.6185 850.1150 856.6948 889.8587 894.2579 952.4072 958.2665 975.8354 982.6279 986.4936 990.4302 999.5274 1010.8718 1014.3446 1018.8723 1027.4249 1043.2931 1050.0181 1066.9331 1075.3216 1076.6517 1080.1476 1082.0653 1105.7321 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