Gaussian 09 GINC-KIMIK2080 CBGUSER 000292072 EM64L-G09RevD.01 10-Apr-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 336.25829999999974 0 1 AuxInfo=1/0/N:12,10,8,6,5,7,27,25,26,9,23,24,18,19,20,21,11,14,15,22,16,13,17,4,3,2,1/E:(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1/rA:55OO1NN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s1s9;s10;s4;s13;s13;s1;s2s3s14;s15;s15;s16s18;s16s19;s3;s22;s22;s23;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29939.inp" -scrdir="/scratch/" chk=000292072.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292072 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 11 16 17 4 17 22 13 6 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 40 41 42 43 44 14 15 17 45 46 18 19 20 21 20 47 21 48 49 50 23 24 25 51 26 52 27 53 27 54 55 1.466 1.3673 1.2028 1.3933 1.4434 1.4388 1.324 1.5346 1.5348 1.1075 1.1075 1.5345 1.1072 1.1072 1.5322 1.1078 1.1078 1.5353 1.107 1.107 1.5264 1.1094 1.1094 1.527 1.1076 1.1076 1.1026 1.1026 1.096 1.0958 1.096 1.5187 1.4575 1.5242 1.1074 1.1074 1.4129 1.4071 1.4142 1.402 1.3858 1.0905 1.3954 1.0945 1.0882 1.0849 1.407 1.4083 1.396 1.0936 1.3949 1.0902 1.3979 1.09 1.3991 1.0896 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 11 4 4 17 3 6 6 6 7 7 28 5 5 5 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 1 1 1 9 9 40 10 10 10 42 42 43 4 4 14 13 13 13 17 17 45 13 13 18 1 1 20 2 2 3 15 15 20 15 15 21 16 16 18 16 16 19 3 3 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 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 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 16 17 22 22 13 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 9 40 41 40 41 41 42 43 44 43 44 44 14 15 15 17 45 46 45 46 46 18 19 19 20 21 21 3 14 14 20 47 47 21 48 48 18 49 49 19 50 50 23 24 24 25 51 51 26 52 52 27 53 53 27 54 54 26 55 55 118.4631 111.9953 119.3902 128.6145 109.4306 111.373 109.8485 109.8487 109.9385 109.9388 105.7401 111.3626 109.9366 109.9366 109.8213 109.8214 105.813 111.1149 109.727 109.7265 110.0813 110.0812 105.981 111.4745 109.9987 109.9985 109.7559 109.7557 105.6958 110.9227 110.741 110.7408 109.5987 109.5979 105.0766 111.6869 109.8816 109.8812 109.6925 109.6924 105.8383 102.5301 108.4802 108.4789 113.0003 112.9994 110.8509 111.6425 111.1826 111.6422 107.3881 107.3635 107.3884 111.4767 124.3927 124.1305 102.6795 112.7527 112.74 111.0281 111.0403 106.6878 120.6264 120.1338 119.2398 112.8761 125.6672 121.4567 125.8629 129.7192 104.4179 120.7264 120.1061 119.1675 121.0151 119.6154 119.3696 118.9377 119.2331 121.8292 118.6243 121.6828 119.6928 119.054 120.3739 120.572 119.1351 120.9702 119.8947 119.2054 120.5297 120.2648 120.7325 119.3015 119.966 120.6559 119.4648 119.8793 119.6991 120.1728 120.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 16 16 16 11 11 17 22 4 4 22 22 4 4 17 17 3 3 7 7 7 28 28 28 29 29 29 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 4 4 4 15 15 15 4 4 14 14 13 13 45 45 46 46 13 13 19 19 13 13 18 18 1 1 21 21 1 1 20 20 15 15 47 47 15 15 48 48 3 3 24 24 3 3 23 23 22 22 51 51 22 22 52 52 23 23 53 53 24 24 54 54 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 16 16 4 4 17 17 17 17 22 22 22 22 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 40 41 20 21 13 13 2 14 2 14 23 24 23 24 14 15 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 1 40 41 1 40 41 1 40 41 42 43 44 42 43 44 42 43 44 17 45 46 17 45 46 18 19 18 19 2 3 2 3 2 3 20 47 20 47 21 48 21 48 18 49 18 49 19 50 19 50 16 49 16 49 16 50 16 50 25 51 25 51 26 52 26 52 27 53 27 53 27 54 27 54 26 55 26 55 25 55 25 55 179.9931 60.2371 -60.2524 -179.9887 0.0152 0.0006 179.9921 -179.9954 0.0069 0.0141 -179.9836 179.9353 -0.0657 -0.0748 179.9242 -0.0081 179.9727 -179.9976 58.0517 -58.0467 57.9568 -63.994 179.9077 -57.9515 -179.9022 63.9994 179.9949 58.0242 -58.0349 -58.0116 -179.9823 63.9587 58.0009 -63.9698 179.9711 179.9946 58.0086 -58.0199 -57.9879 -179.9739 63.9976 57.977 -64.009 179.9625 -179.9981 -58.0754 58.0804 -58.2337 63.689 179.8447 58.2382 -179.8391 -63.6833 -179.9974 -58.0297 58.0353 -57.8713 64.0964 -179.8386 57.8769 179.8446 -64.0905 -179.9862 -63.4289 63.4585 57.4262 173.9835 -59.1291 -57.3994 59.1579 -173.9548 60.083 179.9884 -60.1061 -61.9936 57.9119 177.8174 -177.8411 -57.9357 61.9699 0.0119 -119.5384 119.5703 -179.969 60.4807 -60.4106 179.5902 -0.4074 -0.4313 179.5711 179.9918 -0.0106 -59.2647 120.7329 59.2574 -120.745 179.9988 -0.0079 -0.0036 179.9897 -179.9974 0.0031 0.005 -179.9945 -179.9965 0.0063 -0.0002 -179.9975 179.9973 -0.0038 0.0015 -179.9996 0.0012 179.9984 -179.9922 0.005 -0.004 179.9972 179.9955 -0.0033 179.9999 0.0027 0.0009 -179.9962 179.9992 -0.0019 -0.0019 179.997 0.0007 -179.9994 179.9978 -0.0023 0.0012 -179.9999 -179.9977 0.0012 -0.0013 179.9995 179.9988 -0.0004 0.0003 179.9995 -179.9985 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 330 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 15077 LenP2D= 46104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00306 0.00308 0.00310 0.00339 0.00409 0.00415 0.00629 0.00823 0.01065 0.01173 0.01183 0.01296 0.01412 0.01748 0.01766 0.01955 0.01998 0.02004 0.02051 0.02060 0.02060 0.02074 0.02085 0.02100 0.02107 0.02108 0.02113 0.02120 0.02125 0.02129 0.02133 0.02156 0.02936 0.03407 0.03411 0.03429 0.03482 0.03507 0.03587 0.04768 0.04772 0.04783 0.04804 0.04825 0.04844 0.05381 0.05485 0.05553 0.05557 0.05746 0.06970 0.08229 0.08300 0.08399 0.08404 0.08424 0.08436 0.08437 0.09938 0.10947 0.12152 0.12178 0.12250 0.12262 0.12284 0.12285 0.13485 0.15380 0.15613 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16023 0.16027 0.16044 0.17683 0.21525 0.21903 0.21904 0.21909 0.21927 0.21951 0.21979 0.22002 0.22020 0.22892 0.23032 0.23307 0.23667 0.24299 0.24520 0.25000 0.25000 0.25045 0.25807 0.26827 0.28155 0.28951 0.28990 0.29011 0.29118 0.29487 0.29625 0.29723 0.30054 0.31740 0.32659 0.32712 0.32839 0.32846 0.32850 0.32857 0.32867 0.32875 0.32884 0.32892 0.32899 0.32911 0.32916 0.33229 0.33400 0.33527 0.34132 0.34151 0.34288 0.34294 0.34414 0.34748 0.34772 0.34820 0.34890 0.35042 0.35210 0.35436 0.37008 0.37939 0.38991 0.40059 0.40636 0.40939 0.41344 0.41500 0.44029 0.44085 0.44599 0.44971 0.45731 0.46089 0.47238 0.48784 0.50114 0.52073 0.57832 0.85608 RFO step: Lambda=-3.79339029D-07. 1 2 0.00159099 0.00000092 0.00000048 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.79589 2.63840 2.37984 2.70192 2.67619 2.70206 2.51801 2.91992 2.92054 2.09728 2.09744 2.92041 2.09807 2.09805 2.92210 2.09782 2.09782 2.92115 2.09808 2.09798 2.88988 2.09170 2.09157 2.91785 2.09623 2.09628 2.09722 2.09732 2.09075 2.08904 2.09072 2.86194 2.76532 2.89999 2.08764 2.08762 2.69409 2.68916 2.68085 2.68691 2.65113 2.07054 2.65640 2.06863 2.06710 2.06661 2.68483 2.68289 2.66665 2.06300 2.66345 2.06339 2.67074 2.07065 2.67304 2.07077 2.06975 2.06671 1.96691 2.06456 2.25172 1.87983 1.97846 1.90770 1.90700 1.90676 1.90556 1.85426 1.97508 1.90892 1.90817 1.90690 1.90659 1.85427 1.96293 1.90508 1.90577 1.91455 1.91564 1.85680 1.97843 1.90780 1.90858 1.90540 1.90598 1.85349 1.95966 1.91845 1.91933 1.89822 1.90042 1.86518 1.97168 1.90505 1.90572 1.91182 1.91168 1.85417 1.86607 1.90913 1.90885 1.94076 1.93948 1.89908 1.93706 1.94656 1.93728 1.88126 1.87781 1.88107 1.95697 2.13296 2.19326 1.79294 1.97687 1.97766 1.92257 1.92197 1.87150 2.10494 2.11512 2.06313 2.01571 2.17544 2.09204 2.22280 2.23225 1.82813 2.11293 2.09480 2.07546 2.11695 2.07035 2.09588 2.09390 2.06945 2.11983 2.08742 2.11185 2.08391 2.10502 2.08036 2.09781 2.08097 2.09211 2.11010 2.08793 2.07918 2.11608 2.11241 2.07556 2.09521 2.10669 2.08109 2.09540 2.08055 2.10145 2.10119 -3.13213 1.04777 -1.03054 3.13691 -0.00440 0.00021 3.14142 -3.14120 -0.00022 0.00083 -3.14138 -3.14028 0.00139 0.00085 -3.14066 -0.00011 -3.14093 -3.13848 1.01447 -1.00919 1.01323 -1.11701 -3.14066 -1.00907 -3.13930 1.12023 3.13328 1.00423 -1.01897 -1.01790 3.13623 1.11304 1.00307 -1.12598 3.13400 3.13645 1.00668 -1.01564 -1.01537 3.13805 1.11572 1.00628 -1.12349 3.13737 -3.13821 -1.02273 1.02609 -1.01453 1.10094 -3.13342 1.01965 3.13512 -1.09924 -3.13898 -1.00754 1.01247 -1.00787 1.12357 -3.13961 1.01167 -3.14008 -1.12007 3.12813 -1.07209 1.04623 1.00109 3.08405 -1.08082 -1.02537 1.05759 -3.10728 1.04328 3.14122 -1.04412 -1.08435 1.01358 3.11143 -3.11151 -1.01357 1.08428 -0.00002 -2.07332 2.07296 3.14077 1.06746 -1.06944 -3.14119 0.00057 0.00129 -3.14014 3.14112 0.00014 -1.03111 2.11110 1.02953 -2.11145 3.14142 -0.00004 -0.00034 3.14139 -3.14143 0.00032 0.00033 -3.14110 -3.14074 0.00046 0.00059 -3.14140 3.14070 -0.00143 -0.00060 3.14045 -0.00012 -3.14130 3.14135 0.00016 0.00014 -3.14092 3.14156 0.00050 -3.14149 0.00000 0.00002 3.14151 3.14140 -0.00032 -0.00012 3.14135 0.00017 -3.14155 -3.14132 0.00014 0.00003 3.14154 -3.14144 0.00007 -0.00026 3.14147 3.14146 0.00001 0.00016 -3.14157 -3.14135 0.00011 0.00003 -0.00001 -0.00017 0.00001 0.00021 -0.00004 -0.00004 -0.00002 -0.00004 0.00002 0.00002 -0.00002 0.00003 0.00003 -0.00008 0.00003 0.00003 -0.00001 0.00003 0.00003 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00006 0.00005 0.00006 -0.00003 0.00002 0.00005 0.00000 0.00000 0.00006 0.00000 0.00003 0.00013 -0.00004 0.00003 0.00005 0.00001 0.00004 0.00002 0.00007 -0.00002 0.00003 0.00000 0.00008 0.00001 0.00010 0.00002 0.00004 0.00003 0.00003 0.00006 -0.00003 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00006 0.00001 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00009 -0.00006 -0.00002 0.00006 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00008 -0.00005 -0.00003 0.00002 0.00007 -0.00009 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00006 0.00010 0.00001 0.00004 0.00008 -0.00007 -0.00009 -0.00018 0.00015 -0.00015 0.00018 -0.00006 -0.00006 -0.00009 -0.00009 -0.00005 -0.00004 0.00006 0.00007 0.00002 0.00007 0.00008 0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00002 -0.00003 -0.00004 0.00001 -0.00004 0.00003 0.00007 0.00002 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00004 0.00002 0.00005 0.00001 0.00005 0.00001 0.00008 0.00001 -0.00002 0.00004 0.00006 0.00002 0.00008 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00009 0.00005 0.00019 0.00012 0.00008 0.00022 0.00009 0.00005 0.00019 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00013 0.00010 0.00013 0.00012 0.00009 0.00012 -0.00018 -0.00020 -0.00017 -0.00019 0.00017 -0.00016 0.00019 -0.00014 0.00019 -0.00014 -0.00002 -0.00001 0.00000 0.00001 0.00002 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0.00000 0.00006 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00002 0.00005 -0.00005 0.00004 0.00006 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00002 -0.00008 -0.00003 0.00016 -0.00003 -0.00009 0.00007 0.00001 -0.00006 0.00002 0.00001 0.00003 0.00000 0.00017 0.00006 -0.00023 -0.00002 -0.00014 -0.00002 0.00007 0.00002 0.00009 -0.00005 0.00000 0.00005 -0.00022 0.00039 -0.00017 -0.00008 0.00008 0.00000 0.00003 -0.00004 0.00001 -0.00010 0.00010 0.00000 0.00008 -0.00015 0.00007 0.00012 0.00005 -0.00017 -0.00012 0.00001 0.00012 -0.00002 0.00004 -0.00003 -0.00008 0.00013 -0.00004 -0.00007 0.00004 0.00003 0.00002 -0.00002 0.00000 0.00004 0.00002 -0.00005 -0.00082 -0.00072 -0.00088 -0.00034 -0.00060 -0.00027 -0.00022 0.00003 0.00007 -0.00004 0.00001 0.00033 0.00031 0.00039 0.00037 0.00036 0.00043 0.00004 0.00005 -0.00002 0.00006 0.00006 -0.00001 -0.00001 0.00000 -0.00008 -0.00026 -0.00022 -0.00021 -0.00027 -0.00023 -0.00022 -0.00021 -0.00016 -0.00016 -0.00016 -0.00012 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0.00006 -0.00007 0.00009 0.00008 -0.00029 0.00008 0.00008 -0.00002 0.00008 0.00008 -0.00003 0.00007 0.00007 -0.00009 0.00006 0.00007 0.00004 0.00004 0.00018 0.00015 0.00017 -0.00006 0.00005 0.00018 0.00000 0.00001 0.00013 -0.00002 0.00012 0.00026 -0.00009 0.00008 0.00015 0.00001 0.00011 0.00005 0.00013 -0.00006 0.00007 -0.00001 0.00018 0.00001 0.00023 0.00006 0.00009 0.00008 0.00010 0.00031 -0.00008 0.00002 0.00006 0.00009 -0.00014 0.00004 -0.00002 0.00003 0.00001 0.00009 -0.00003 0.00001 -0.00005 0.00000 -0.00004 0.00012 -0.00004 -0.00004 -0.00001 -0.00002 0.00006 0.00006 -0.00006 -0.00003 -0.00001 0.00000 0.00003 0.00009 -0.00012 0.00005 0.00010 -0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00001 0.00001 0.00004 0.00003 -0.00020 -0.00002 0.00012 -0.00001 -0.00006 0.00016 0.00001 -0.00009 0.00002 0.00001 0.00004 0.00001 0.00016 0.00013 -0.00029 0.00002 -0.00014 -0.00006 0.00008 0.00002 0.00009 -0.00001 -0.00003 0.00004 -0.00015 0.00038 -0.00023 -0.00017 0.00035 -0.00018 0.00004 -0.00004 0.00000 -0.00012 0.00013 -0.00001 0.00011 -0.00023 0.00012 0.00016 0.00004 -0.00020 -0.00005 -0.00004 0.00009 0.00001 0.00011 -0.00012 -0.00005 0.00011 -0.00006 -0.00007 0.00003 0.00003 0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00004 -0.00075 -0.00062 -0.00087 -0.00029 -0.00052 -0.00034 -0.00031 -0.00015 0.00021 -0.00019 0.00018 0.00026 0.00025 0.00030 0.00028 0.00031 0.00039 0.00010 0.00012 -0.00001 0.00012 0.00014 0.00002 0.00000 0.00002 -0.00010 -0.00029 -0.00021 -0.00025 -0.00030 -0.00022 -0.00026 -0.00018 -0.00010 -0.00014 -0.00018 -0.00011 -0.00019 -0.00019 -0.00013 -0.00021 -0.00007 0.00000 -0.00008 -0.00019 -0.00026 -0.00018 -0.00029 -0.00036 -0.00028 -0.00019 -0.00025 -0.00018 0.00010 0.00007 0.00008 0.00002 -0.00002 -0.00001 0.00014 0.00010 0.00011 -0.00013 -0.00028 -0.00012 -0.00010 -0.00025 -0.00009 -0.00008 -0.00023 -0.00008 0.00001 -0.00002 -0.00006 0.00008 0.00004 0.00000 0.00001 -0.00003 -0.00007 -0.00018 -0.00022 -0.00018 -0.00026 -0.00030 -0.00026 0.00032 0.00039 0.00041 0.00048 0.00034 -0.00003 0.00022 -0.00015 0.00040 0.00002 0.00005 0.00000 -0.00001 -0.00006 -0.00006 0.00009 0.00001 0.00016 -0.00008 -0.00009 0.00014 0.00012 0.00009 -0.00003 -0.00014 -0.00026 -0.00006 -0.00004 -0.00001 0.00001 0.00007 0.00019 -0.00008 0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 2.79604 2.63834 2.37949 2.70176 2.67697 2.70199 2.51788 2.91987 2.92041 2.09733 2.09749 2.92034 2.09816 2.09813 2.92181 2.09790 2.09790 2.92113 2.09816 2.09806 2.88985 2.09177 2.09164 2.91776 2.09629 2.09634 2.09726 2.09736 2.09093 2.08919 2.09090 2.86188 2.76537 2.90017 2.08764 2.08763 2.69422 2.68913 2.68097 2.68717 2.65104 2.07062 2.65655 2.06864 2.06722 2.06666 2.68496 2.68283 2.66673 2.06299 2.66363 2.06340 2.67097 2.07070 2.67313 2.07085 2.06985 2.06701 1.96683 2.06458 2.25178 1.87992 1.97833 1.90775 1.90698 1.90679 1.90556 1.85434 1.97505 1.90893 1.90812 1.90690 1.90656 1.85439 1.96289 1.90503 1.90575 1.91453 1.91571 1.85686 1.97837 1.90777 1.90857 1.90539 1.90601 1.85358 1.95954 1.91849 1.91943 1.89821 1.90042 1.86517 1.97166 1.90501 1.90571 1.91183 1.91172 1.85420 1.86587 1.90911 1.90897 1.94075 1.93942 1.89924 1.93707 1.94647 1.93730 1.88127 1.87786 1.88108 1.95713 2.13309 2.19297 1.79296 1.97673 1.97760 1.92264 1.92198 1.87160 2.10493 2.11509 2.06317 2.01555 2.17581 2.09182 2.22264 2.23261 1.82794 2.11297 2.09476 2.07546 2.11682 2.07048 2.09588 2.09401 2.06923 2.11995 2.08759 2.11189 2.08371 2.10497 2.08032 2.09789 2.08098 2.09223 2.10998 2.08788 2.07929 2.11602 2.11235 2.07559 2.09524 2.10671 2.08107 2.09540 2.08056 2.10149 2.10114 -3.13289 1.04715 -1.03141 3.13661 -0.00492 -0.00012 3.14111 -3.14135 0.00000 0.00064 -3.14119 -3.14002 0.00164 0.00115 -3.14038 0.00020 -3.14054 -3.13838 1.01458 -1.00919 1.01336 -1.11687 -3.14064 -1.00906 -3.13928 1.12012 3.13300 1.00403 -1.01921 -1.01820 3.13601 1.11277 1.00289 -1.12608 3.13387 3.13627 1.00657 -1.01584 -1.01556 3.13792 1.11552 1.00621 -1.12349 3.13729 -3.13840 -1.02299 1.02591 -1.01482 1.10059 -3.13370 1.01946 3.13487 -1.09942 -3.13887 -1.00748 1.01255 -1.00785 1.12355 -3.13961 1.01181 -3.13998 -1.11996 3.12800 -1.07237 1.04610 1.00099 3.08380 -1.08091 -1.02546 1.05736 -3.10735 1.04330 3.14119 -1.04418 -1.08427 1.01363 3.11144 -3.11150 -1.01360 1.08421 -0.00020 -2.07354 2.07278 3.14051 1.06717 -1.06970 -3.14087 0.00097 0.00170 -3.13966 3.14146 0.00011 -1.03089 2.11095 1.02993 -2.11142 3.14147 -0.00004 -0.00035 3.14132 -3.14149 0.00041 0.00034 -3.14095 -3.14081 0.00037 0.00073 -3.14128 3.14079 -0.00146 -0.00074 3.14019 -0.00018 -3.14135 3.14134 0.00017 0.00020 -3.14074 3.14148 0.00054 -3.14150 -0.00002 0.00002 3.14151 3.14140 -0.00030 -0.00013 3.14136 0.00017 -3.14154 -3.14131 0.00016 0.00004 3.14154 -3.14144 0.00005 -0.00026 3.14148 3.14146 0.00001 0.00015 -3.14159 -3.14135 0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000027 0.005558 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.685629e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 11 16 17 4 17 22 13 6 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 40 41 42 43 44 14 15 17 45 46 18 19 20 21 20 47 21 48 49 50 23 24 25 51 26 52 27 53 27 54 55 1.4795 1.3962 1.2594 1.4298 1.4162 1.4299 1.3325 1.5452 1.5455 1.1098 1.1099 1.5454 1.1103 1.1102 1.5463 1.1101 1.1101 1.5458 1.1103 1.1102 1.5293 1.1069 1.1068 1.5441 1.1093 1.1093 1.1098 1.1099 1.1064 1.1055 1.1064 1.5145 1.4633 1.5346 1.1047 1.1047 1.4257 1.423 1.4186 1.4219 1.4029 1.0957 1.4057 1.0947 1.0939 1.0936 1.4208 1.4197 1.4111 1.0917 1.4094 1.0919 1.4133 1.0957 1.4145 1.0958 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 11 4 4 17 3 6 6 6 7 7 28 5 5 5 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 1 1 1 9 9 40 10 10 10 42 42 43 4 4 14 13 13 13 17 17 45 13 13 18 1 1 20 2 2 3 15 15 20 15 15 21 16 16 18 16 16 19 3 3 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 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 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 16 17 22 22 13 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 9 40 41 40 41 41 42 43 44 43 44 44 14 15 15 17 45 46 45 46 46 18 19 19 20 21 21 3 14 14 20 47 47 21 48 48 18 49 49 19 50 50 23 24 24 25 51 51 26 52 52 27 53 53 27 54 54 26 55 55 118.4137 112.6956 118.2906 129.0138 107.7063 113.3577 109.3033 109.2628 109.2491 109.1803 106.2411 113.164 109.3731 109.3302 109.2575 109.2397 106.2418 112.4679 109.1529 109.1925 109.6954 109.7582 106.3869 113.3556 109.3089 109.3536 109.1711 109.2046 106.1974 112.2802 109.919 109.9695 108.7603 108.8859 106.8668 112.9692 109.1514 109.1899 109.539 109.5312 106.2361 106.9178 109.3853 109.3691 111.1973 111.1243 108.8095 110.9852 111.5299 110.9978 107.788 107.5909 107.7774 112.1263 122.2094 125.6643 102.7277 113.2664 113.3113 110.155 110.1205 107.2293 120.604 121.1872 118.2088 115.4915 124.6433 119.8652 127.3573 127.8987 104.744 121.0617 120.023 118.9153 121.2921 118.6225 120.0854 119.9718 118.5709 121.4573 119.6004 121.0002 119.3994 120.6089 119.1956 120.1955 119.2309 119.8691 120.8999 119.6298 119.1281 121.2422 121.0324 118.9209 120.0467 120.7046 119.2379 120.0574 119.2068 120.4041 120.389 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 16 16 16 11 11 17 22 4 4 22 22 4 4 17 17 3 3 7 7 7 28 28 28 29 29 29 6 6 6 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 4 4 4 15 15 15 4 4 14 14 13 13 45 45 46 46 13 13 19 19 13 13 18 18 1 1 21 21 1 1 20 20 15 15 47 47 15 15 48 48 3 3 24 24 3 3 23 23 22 22 51 51 22 22 52 52 23 23 53 53 24 24 54 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 16 16 4 4 17 17 17 17 22 22 22 22 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 40 41 20 21 13 13 2 14 2 14 23 24 23 24 14 15 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 1 40 41 1 40 41 1 40 41 42 43 44 42 43 44 42 43 44 17 45 46 17 45 46 18 19 18 19 2 3 2 3 2 3 20 47 20 47 21 48 21 48 18 49 18 49 19 50 19 50 16 49 16 49 16 50 16 50 25 51 25 51 26 52 26 52 27 53 27 53 27 54 27 54 26 55 26 55 25 55 25 -179.4581 60.0327 -59.0456 179.7315 -0.2524 0.0123 179.9903 -179.9775 -0.0126 0.0474 -179.9876 -179.925 0.0795 0.0489 -179.9467 -0.0064 -179.9621 -179.8217 58.1247 -57.8221 58.0539 -63.9997 -179.9465 -57.8153 -179.8689 64.1843 179.524 57.5383 -58.3824 -58.3214 179.6929 63.7722 57.4716 -64.5142 179.5652 179.7056 57.6787 -58.1919 -58.1762 179.797 63.9263 57.6553 -64.3715 179.7578 -179.806 -58.5981 58.7907 -58.1285 63.0794 -179.5318 58.4214 179.6293 -62.9819 -179.8501 -57.7281 58.0101 -57.7465 64.3756 -179.8863 57.9644 -179.9135 -64.1753 179.2285 -61.4262 59.9443 57.358 176.7033 -61.9262 -58.7496 60.5956 -178.0338 59.7757 179.9786 -59.8235 -62.1287 58.0741 178.272 -178.2761 -58.0733 62.1246 -0.001 -118.7928 118.7716 179.9529 61.1612 -61.2744 -179.9768 0.0329 0.0736 -179.9166 179.9727 0.008 -59.0783 120.957 58.9878 -120.9769 179.9901 -0.0024 -0.0193 179.9881 -179.9908 0.0186 0.0188 -179.9719 -179.9509 0.0265 0.0338 -179.9888 179.9489 -0.0821 -0.0343 179.9347 -0.0067 -179.9834 179.9859 0.0092 0.0078 -179.9616 179.9984 0.0289 -179.9941 0.0 0.0014 179.9955 179.9887 -0.0183 -0.0069 179.9862 0.0095 -179.9978 -179.9846 0.0082 0.0016 179.9967 -179.9913 0.0038 -0.0147 179.9931 179.9926 0.0004 0.0091 -179.9987 -179.986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 5.3554 1.0572 -0.0461 5.4589 -170.6510 -153.7109 -164.7573 -3.9423 0.6498 -1.9029 -7.6113 9.3288 -1.7176 -3.9423 0.6498 -1.9029 -11.4766 -15.9775 -10.3224 -57.8911 94.5676 -20.4480 -19.3190 -15.7434 -9.1972 9.0558 -38597.0509 -2207.9916 -310.0347 -1060.0269 -282.8047 -507.8885 125.5808 -451.1794 173.0737 -6834.6578 -6568.7349 -452.2237 22.8983 -83.6696 -40.3207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:12,10,8,6,5,7,27,25,26,9,23,24,18,19,20,21,11,14,15,22,16,13,17,4,3,2,1/E:(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1/rA:55OO1NN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s1s9;s10;s4;s13;s13;s1;s2s3s14;s15;s15;s16s18;s16s19;s3;s22;s22;s23;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5315051 0.0357306 0.0335451 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= 282 282 282 282 283 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 120946 LenC2= 14962 LenP2D= 45733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 282 282 282 282 282 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1151.07804932180 -1151.03519597320 0.042853348601 -1151.43290846064 -0.397712487441 -1151.37868633472 0.054222125921 -1151.58387667661 -0.205190341883 -1151.64117733865 -0.057300662041 -1151.64384829650 -0.002670957851 -1151.64506847879 -0.001220182295 -1151.64519511872 -0.000126639929 -1151.64519989240 -0.000004773681 -1151.64541008569 -0.000210193290 -1151.64541448212 -0.000004396424 -1151.64541264651 0.000001835605 -1151.64541522276 -0.000002576246 -1151.64541527801 -0.000000055257 -1151.64541527983 -0.000000001814 -1151.64541527995 -0.000000000127 -1151.64541528001 -0.000000000052 -1151.64541527999 0.000000000013 -1151.64541528 19 1.146772993287e+03 -6.875587831404e+03 2.479091190177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 402653184 MDV= 402435027 LenX= 402435027 LenY= 402328310 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. 2.10697138e+00 4.15944269e-01 -1.81315876e-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 52 53 54 55 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.009800570 -0.001777547 0.000512886 -0.068252165 -0.042946607 0.005087370 -0.010414166 -0.005190842 0.000580609 0.014371626 0.015648800 -0.002142255 -0.001205977 0.005601083 -0.000880809 0.001404681 -0.005954596 0.000948904 0.001340887 -0.004291548 0.000674636 0.000068449 0.005869679 -0.000895471 0.000519521 0.005416325 -0.000804318 0.001080282 -0.000199987 -0.000022141 0.003334468 -0.015853939 0.002725716 0.005467284 0.003281995 -0.000414538 -0.003334566 -0.011802660 0.001804719 0.007474103 -0.001628277 0.000442378 -0.013871806 0.005359523 -0.001206636 -0.001862140 -0.014673395 0.002406231 0.057148356 0.044253637 -0.005582454 -0.005971655 -0.007420334 0.001031264 -0.001497913 0.010600014 -0.001771019 -0.000194200 0.001528111 -0.000246564 -0.000754780 0.004888265 -0.000823854 0.012532138 -0.015381367 0.002742867 -0.006100126 -0.011403817 0.001610304 0.011675359 -0.000092943 0.000327649 -0.008680435 -0.001496336 -0.000016428 0.001580104 0.008691277 -0.001293052 -0.007948498 0.008001132 -0.001464856 -0.000250939 0.000565079 0.001714971 -0.000203901 -0.000045740 -0.001824158 -0.000055848 0.000315132 0.001965152 0.000001469 -0.000358527 -0.001952352 0.000387052 -0.000174474 -0.001554669 0.000332358 0.000356302 0.001548801 0.000017127 -0.000379185 -0.002128189 -0.000059158 0.000343377 0.002124927 -0.001653893 0.003158194 -0.001114163 -0.001605955 0.003387143 -0.000073870 -0.000857975 -0.000435948 -0.001163107 -0.000847356 0.000013338 0.001212851 0.002206230 0.005212980 0.001214958 0.002294821 0.004616495 -0.002737918 0.000347584 -0.004641232 -0.004984213 0.005439351 0.004370382 -0.000580846 0.000046241 -0.002813144 0.006231369 -0.001791992 0.001027349 -0.001073638 -0.001788119 0.001306983 0.000644062 -0.001937057 -0.002761183 0.000404416 -0.001832344 -0.001085080 0.000125601 0.002860003 -0.002001979 0.000401838 0.003323112 0.004735093 -0.000716472 0.002086995 0.001845053 -0.000234017 0.002046609 -0.002287009 0.000434775 -0.003618885 -0.001244817 0.000097633 0.001421465 0.003872847 -0.000571749 -0.004016395 0.004076924 -0.000743126 0.068252165 0.009618019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1151.65837526000 -1151.65847991825 -0.000104658252 -1151.65847832243 0.000001595820 -1151.65848055727 -0.000002234833 -1151.65848065794 -0.000000100669 -1151.65848070463 -0.000000046690 -1151.65848070662 -0.000000001991 -1151.65848070685 -0.000000000231 -1151.65848070692 -0.000000000075 -1151.65848071 9 1.145787143491e+03 -6.836366772015e+03 2.459989344712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 402653184 MDV= 402435027 LenX= 402435027 LenY= 402328310 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 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-9.931091 -9.928741 -9.923151 -9.919958 -9.919447 -9.915662 -9.904500 -9.903247 -9.902854 -9.901892 -9.900097 -9.899632 -9.897759 -9.895524 -9.891915 -9.890597 -9.889348 -9.881321 -0.980362 -0.978513 -0.936636 -0.813482 -0.787740 -0.757879 -0.741794 -0.721208 -0.715612 -0.699917 -0.692756 -0.679831 -0.671586 -0.660484 -0.637468 -0.596571 -0.585149 -0.577388 -0.564495 -0.545735 -0.537728 -0.524552 -0.521471 -0.514050 -0.505439 -0.486758 -0.466768 -0.449111 -0.447458 -0.446236 -0.434213 -0.425611 -0.423246 -0.416199 -0.406447 -0.400550 -0.390258 -0.389361 -0.383696 -0.379892 -0.378670 -0.374489 -0.369930 -0.369810 -0.363579 -0.359054 -0.352864 -0.347127 -0.333229 -0.332286 -0.326040 -0.321315 -0.319414 -0.316834 -0.316621 -0.299744 -0.299677 -0.298699 -0.289169 -0.288582 -0.284580 -0.283667 -0.276414 -0.268837 -0.259869 -0.251559 -0.242186 -0.221927 -0.212327 -0.212264 -0.181892 -0.089492 -0.055837 -0.049305 -0.032190 -0.010405 0.014080 0.040442 0.063756 0.070921 0.076885 0.079536 0.085238 0.087586 0.097903 0.100746 0.101311 0.110886 0.112339 0.113725 0.121012 0.130534 0.136666 0.138811 0.140395 0.144313 0.144953 0.145582 0.149504 0.154088 0.154980 0.160117 0.164325 0.170045 0.173098 0.174401 0.180438 0.180575 0.185723 0.188113 0.189617 0.192289 0.192474 0.194022 0.199283 0.205531 0.210900 0.216577 0.222600 0.223066 0.229399 0.235007 0.236536 0.238890 0.248426 0.253657 0.257326 0.259289 0.262537 0.265228 0.270291 0.275740 0.280378 0.280942 0.290665 0.291329 0.295601 0.296759 0.300882 0.302870 0.305015 0.311188 0.313302 0.317716 0.318469 0.327486 0.329053 0.339004 0.339624 0.341553 0.354529 0.355712 0.358085 0.360922 0.363610 0.368000 0.372901 0.374097 0.380841 0.384932 0.385906 0.390455 0.395652 0.400265 0.403958 0.406432 0.409346 0.417218 0.422325 0.427083 0.433599 0.436053 0.442207 0.443036 0.451823 0.461879 0.468132 0.468574 0.476830 0.479790 0.489089 0.492425 0.494144 0.497438 0.503717 0.509507 0.512158 0.518075 0.534004 0.546188 0.556361 0.579488 0.589347 0.595802 0.606244 0.615291 0.621900 0.628825 0.630592 0.638699 0.655044 0.661036 0.664444 0.664530 0.704286 0.709065 0.735613 0.740904 0.747741 0.790805 0.796224 0.811801 0.824968 0.826365 0.846656 0.848653 0.878442 0.896581 0.907848 0.912952 0.916325 0.921795 0.937440 0.947184 0.952814 0.958627 0.961460 0.972288 0.973475 0.980184 0.985525 1.001152 1.004324 1.005814 1.032113 1.039971 1.040464 1.041501 1.066539 1.081639 1.085991 1.089120 1.099227 1.104902 1.108904 1.140546 1.144388 1.150667 1.156341 1.157925 1.159511 1.171248 1.183287 1.185212 1.217922 1.223460 1.228711 1.241655 1.298329 1.309743 1.317549 1.343335 1.388938 1.404760 1.418830 1.436686 1.476290 1.497082 1.528923 1.553951 1.701289 1.794091 22.281302 22.310894 22.458842 22.474880 22.502278 22.529360 22.559678 22.563253 22.564297 22.572320 22.583429 22.609081 22.636566 22.638692 22.640766 22.664057 22.674408 22.682927 22.685702 22.712221 22.720554 22.774857 22.781500 31.487566 31.550038 41.548971 41.554807 29.115899 29.117143 22.044574 22.046132 15.956468 15.956725 15.958666 15.952851 15.956599 15.953503 15.953674 15.954531 15.954269 15.954125 15.954006 15.956886 15.955885 15.958271 15.955782 15.954484 15.956157 15.954507 15.958121 15.958139 15.958959 15.958261 15.957707 2.115414 2.531772 2.444938 1.764016 1.567850 1.649655 1.387235 1.433043 1.726321 1.569368 1.622206 1.517283 1.609904 1.715054 1.526798 1.546258 1.585875 1.606568 1.500629 1.560097 1.433151 1.352313 1.477037 1.211528 1.352873 1.530427 1.517944 0.927619 1.408710 1.048730 1.374396 0.882131 1.607326 1.432073 1.346008 0.962698 1.286794 1.354221 1.168496 1.401863 1.289041 1.216616 1.059659 1.445255 1.862681 1.264648 1.039397 1.557097 1.485884 1.347464 1.369133 1.288010 1.344862 1.438153 1.087076 1.155898 1.385560 1.204159 1.961218 1.473273 1.048275 1.178140 1.017817 1.533756 1.999656 1.539664 1.138541 1.138239 2.343083 1.571649 1.740721 1.744405 1.699531 1.480335 1.384739 1.701341 1.989422 2.017446 2.106063 1.276955 1.098507 1.202143 1.189210 1.024145 1.231091 1.375382 1.795908 1.075523 1.804068 1.132049 1.360378 1.244384 1.203989 1.445677 1.178154 1.166712 1.264570 1.405817 1.419630 1.307449 1.447781 1.287138 1.465108 1.340189 1.729524 0.974317 1.267947 1.143661 1.550680 1.416380 1.107020 1.166413 1.359177 1.218205 1.822597 1.411805 1.335301 1.630543 1.385751 1.544406 1.395006 1.464244 1.611304 1.574263 1.388843 1.228405 1.891021 1.509119 1.288851 1.435439 1.536746 1.225442 1.238385 1.546618 1.604355 1.182618 1.213478 1.583044 1.405399 1.064227 1.377482 1.218427 1.808858 2.029139 1.326699 1.736298 1.301114 1.700208 1.343948 1.713508 1.378668 1.924447 1.746529 1.751602 1.811965 1.918861 1.414635 1.611461 2.064932 1.550394 1.509342 1.882679 1.382810 1.937413 1.771063 1.493781 2.175473 2.168839 2.369202 2.061289 2.017903 1.431034 2.383989 2.266715 1.512957 2.548564 2.239584 1.395090 2.525394 1.437571 2.767586 2.357980 1.475512 2.359838 2.560963 2.558905 2.858420 1.299904 2.594210 1.216727 2.197917 2.325654 2.295913 2.221622 2.714413 2.475539 2.567133 3.266030 2.007375 1.829260 2.302781 2.155684 2.309728 2.139770 2.536208 2.035558 2.537944 2.284410 2.079998 2.604543 2.180088 2.396049 2.754429 2.920954 2.924271 2.873712 2.898823 2.823109 2.878410 2.887749 2.873133 2.883484 2.822903 2.779799 2.913975 3.054551 3.094054 2.902108 2.376692 2.964828 2.980292 2.962238 3.059743 3.053775 2.956280 2.977784 2.537096 2.877499 2.985370 2.581012 2.610263 2.633600 2.604313 2.832240 2.658804 2.681305 2.711746 2.856401 2.548107 2.685680 2.615110 2.797572 2.844632 2.643048 2.699759 2.646844 2.600725 2.854690 2.759740 2.817853 2.739238 2.877136 2.833105 2.853790 2.804525 3.912761 2.972095 3.037292 2.859842 4.100764 5.083337 5.341933 57.410425 57.410914 57.405064 57.413991 57.414405 57.412388 57.408468 57.407822 57.406309 57.411795 57.401435 57.406062 57.391149 57.392272 57.394474 57.380600 57.375098 57.372425 57.395568 57.394421 57.399118 57.381712 57.381592 80.086598 80.050947 105.843706 105.841912 1.145787143491D+03 PT4470.900S 2018-04-10T11:20:43.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13230 0.85934 0.94463 0.89894 1.01118 1.14281 1.29492 0.18434 0.32139 0.45404 1.13242 0.85924 0.97209 0.83201 1.13887 1.25284 1.02876 0.23690 0.36680 0.35753 1.15927 0.83087 0.83046 0.75669 0.91460 0.98333 1.15212 0.09310 0.15073 0.42811 1.15988 0.83005 0.89478 0.82187 0.82431 1.14665 0.89831 -0.03332 0.23078 0.28302 1.17429 0.81421 0.72405 0.61381 0.86321 0.88205 0.91626 0.04899 0.13646 0.21301 1.17429 0.81420 0.72411 0.61176 0.86870 0.87887 0.91433 0.05029 0.13889 0.20514 1.17428 0.81423 0.72283 0.61398 0.86915 0.88012 0.91601 0.06550 0.13316 0.20018 1.17430 0.81422 0.72531 0.60561 0.86589 0.87972 0.91436 0.04632 0.13210 0.20208 1.17426 0.81416 0.72388 0.62387 0.85176 0.88847 0.93111 0.04951 0.13784 0.21051 1.17429 0.81427 0.72482 0.59946 0.86212 0.88224 0.91598 0.04320 0.14527 0.19791 1.17442 0.81407 0.74846 0.63281 0.84116 0.78512 0.96224 0.07770 0.08630 0.21769 1.17423 0.81433 0.72641 0.67308 0.88320 0.91435 0.92151 0.15241 0.21601 0.23349 1.17434 0.81389 0.76512 0.38538 0.93167 0.85592 0.79231 -0.08380 0.08855 0.20226 1.17414 0.81413 0.71941 0.70298 0.86887 0.92017 0.93920 0.11207 0.17304 0.25525 1.17427 0.81386 0.75114 0.43356 0.89907 0.92487 0.81867 -0.08894 -0.29799 0.20217 1.17442 0.81398 0.78087 0.27303 0.78130 0.96681 0.80594 -0.04853 -0.10045 0.18070 1.17449 0.81396 0.79005 0.23570 0.91784 0.83520 0.75597 0.05400 0.10877 0.14983 1.17435 0.81398 0.75105 0.55444 0.93687 0.92962 0.76486 0.02716 0.13409 0.24873 1.17436 0.81394 0.75053 0.57270 0.93021 0.94153 0.74897 0.09825 0.13330 0.21586 1.17431 0.81404 0.74686 0.55533 0.93324 0.92132 0.79046 0.09015 0.15718 0.23969 1.17427 0.81407 0.74387 0.53478 0.93211 0.92090 0.80907 0.02627 0.14205 0.27809 1.17437 0.81408 0.76810 0.28395 0.88386 0.87595 0.82391 -0.12524 -0.12138 0.19737 1.17432 0.81408 0.75043 0.54641 0.90178 0.96825 0.77290 0.03356 0.15668 0.23720 1.17432 0.81408 0.75088 0.53176 0.96184 0.89888 0.77922 0.16217 0.07986 0.23520 1.17439 0.81409 0.75532 0.52316 0.94425 0.91861 0.75824 0.14052 -0.03266 0.23717 1.17439 0.81411 0.75560 0.51381 0.92240 0.93790 0.76111 -0.05659 0.13678 0.24338 1.17437 0.81416 0.75491 0.51529 0.92878 0.92672 0.77055 0.05767 0.06832 0.24278 0.51479 0.28474 0.51478 0.28475 0.51500 0.28975 0.51501 0.28975 0.51471 0.28749 0.51471 0.28748 0.51489 0.29223 0.51490 0.29222 0.51076 0.26968 0.51076 0.26968 0.51501 0.28810 0.51500 0.28809 0.51728 0.26506 0.51728 0.26506 0.51508 0.27146 0.51559 0.26540 0.51508 0.27146 0.50007 0.22192 0.50005 0.22158 0.52110 0.23667 0.51298 0.22216 0.51403 0.22690 0.51966 0.22248 0.50671 0.19411 0.51272 0.21424 0.51874 0.25184 0.51903 0.25291 0.51988 0.24942 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.243889 -0.177463 -0.299281 -0.056332 -0.386324 -0.380583 -0.389445 -0.359912 -0.405379 -0.359553 -0.339978 -0.709019 0.074361 -0.679257 0.369315 0.371941 0.164191 -0.335158 -0.379653 -0.422567 -0.375473 0.425032 -0.355601 -0.388215 -0.233088 -0.202908 -0.253554 0.200471 0.200463 0.195249 0.195240 0.197793 0.197806 0.192875 0.192879 0.219564 0.219567 0.196897 0.196906 0.217665 0.217658 0.213462 0.219015 0.213464 0.278009 0.278372 0.242238 0.264857 0.259076 0.257867 0.299177 0.273043 0.229415 0.228059 0.230702 0.00000 -9.97824 -9.96280 -9.96111 -9.95089 -9.93109 -9.92874 -9.92315 -9.91996 -9.91945 -9.91566 -9.90450 -9.90325 -9.90285 -9.90189 -9.90010 -9.89963 -9.89776 -9.89552 -9.89192 -9.89060 -9.88935 -9.88132 -0.98036 -0.97851 -0.93664 -0.81348 -0.78774 -0.75788 -0.74179 -0.72121 -0.71561 -0.69992 -0.69276 -0.67983 -0.67159 -0.66048 -0.63747 -0.59657 -0.58515 -0.57739 -0.56450 -0.54573 -0.53773 -0.52455 -0.52147 -0.51405 -0.50544 -0.48676 -0.46677 -0.44911 -0.44746 -0.44624 -0.43421 -0.42561 -0.42325 -0.41620 -0.40645 -0.40055 -0.39026 -0.38936 -0.38370 -0.37989 -0.37867 -0.37449 -0.36993 -0.36981 -0.36358 -0.35905 -0.35286 -0.34713 -0.33323 -0.33229 -0.32604 -0.32132 -0.31941 -0.31683 -0.31662 -0.29974 -0.29968 -0.29870 -0.28917 -0.28858 -0.28458 -0.28367 -0.27641 -0.26884 -0.25987 -0.25156 -0.24219 -0.22193 -0.21233 -0.21226 -0.18189 -0.08949 -0.05584 -0.04931 -0.03219 -0.01040 0.01408 0.04044 0.06376 0.07092 0.07688 0.07954 0.08524 0.08759 0.09790 0.10075 0.10131 0.11089 0.11234 0.11372 0.12101 0.13053 0.13667 0.13881 0.14040 0.14431 0.14495 0.14558 0.14950 0.15409 0.15498 0.16012 0.16432 0.17004 0.17310 0.17440 0.18044 0.18058 0.18572 0.18811 0.18962 0.19229 0.19247 0.19402 0.19928 0.20553 0.21090 0.21658 0.22260 0.22307 0.22940 0.23501 0.23654 0.23889 0.24843 0.25366 0.25733 0.25929 0.26254 0.26523 0.27029 0.27574 0.28038 0.28094 0.29067 0.29133 0.29560 0.29676 0.30088 0.30287 0.30501 0.31119 0.31330 0.31772 0.31847 0.32749 0.32905 0.33900 0.33962 0.34155 0.35453 0.35571 0.35809 0.36092 0.36361 0.36800 0.37290 0.37410 0.38084 0.38493 0.38591 0.39045 0.39565 0.40026 0.40396 0.40643 0.40935 0.41722 0.42232 0.42708 0.43360 0.43605 0.44221 0.44304 0.45182 0.46188 0.46813 0.46857 0.47683 0.47979 0.48909 0.49242 0.49414 0.49744 0.50372 0.50951 0.51216 0.51807 0.53400 0.54619 0.55636 0.57949 0.58935 0.59580 0.60624 0.61529 0.62190 0.62882 0.63059 0.63870 0.65504 0.66104 0.66444 0.66453 0.70429 0.70907 0.73561 0.74090 0.74774 0.79080 0.79622 0.81180 0.82497 0.82637 0.84666 0.84865 0.87844 0.89658 0.90785 0.91295 0.91632 0.92180 0.93744 0.94718 0.95281 0.95863 0.96146 0.97229 0.97348 0.98018 0.98552 1.00115 1.00432 1.00581 1.03211 1.03997 1.04046 1.04150 1.06654 1.08164 1.08599 1.08912 1.09923 1.10490 1.10890 1.14055 1.14439 1.15067 1.15634 1.15793 1.15951 1.17125 1.18329 1.18521 1.21792 1.22346 1.22871 1.24165 1.29833 1.30974 1.31755 1.34334 1.38894 1.40476 1.41883 1.43669 1.47629 1.49708 1.52892 1.55395 1.70129 1.79409 22.28130 22.31089 22.45884 22.47488 22.50228 22.52936 22.55968 22.56325 22.56430 22.57232 22.58343 22.60908 22.63657 22.63869 22.64077 22.66406 22.67441 22.68293 22.68570 22.71222 22.72055 22.77486 22.78150 31.48757 31.55004 41.54897 41.55481 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13234 0.85934 0.94532 0.90763 0.99438 1.13838 1.29587 0.19895 0.32774 0.45713 1.13252 0.85916 0.97532 0.85837 1.10083 1.24323 1.03187 0.25865 0.38998 0.37691 1.15928 0.83087 0.83207 0.75016 0.91051 0.98881 1.14781 0.10943 0.12486 0.42397 1.16000 0.82993 0.90213 0.84575 0.80244 1.13145 0.89945 -0.00947 0.22057 0.28863 1.17431 0.81422 0.72373 0.62022 0.85482 0.88057 0.91660 0.05010 0.13545 0.20548 1.17431 0.81422 0.72366 0.61926 0.86189 0.87606 0.91382 0.05302 0.13873 0.19761 1.17430 0.81424 0.72268 0.62170 0.86167 0.87528 0.91667 0.06849 0.13222 0.18796 1.17432 0.81424 0.72491 0.61210 0.85834 0.87771 0.91362 0.04795 0.13170 0.19734 1.17427 0.81418 0.72369 0.62564 0.84608 0.88928 0.93380 0.04587 0.13663 0.21652 1.17431 0.81428 0.72443 0.60743 0.85444 0.87884 0.91566 0.04445 0.14682 0.19602 1.17443 0.81411 0.74566 0.63271 0.84218 0.77689 0.95947 0.07588 0.09199 0.20594 1.17426 0.81436 0.72495 0.68445 0.87254 0.91048 0.91610 0.14831 0.21792 0.23200 1.17437 0.81388 0.76771 0.39235 0.93118 0.86024 0.77792 -0.08994 0.07386 0.19922 1.17415 0.81413 0.72097 0.70022 0.86093 0.92099 0.94320 0.10169 0.17300 0.25625 1.17430 0.81389 0.74980 0.45572 0.89284 0.91933 0.81342 -0.08852 -0.29007 0.20889 1.17447 0.81401 0.77883 0.30316 0.76854 0.95859 0.79998 -0.04507 -0.09917 0.18627 1.17453 0.81403 0.78773 0.25306 0.90131 0.83062 0.75163 0.04893 0.11251 0.16287 1.17438 0.81400 0.75081 0.56957 0.92753 0.92579 0.75910 0.03832 0.12737 0.25001 1.17438 0.81396 0.75073 0.58115 0.92301 0.93906 0.74527 0.09073 0.13624 0.21937 1.17433 0.81407 0.74664 0.56188 0.92265 0.92178 0.78769 0.07855 0.15178 0.24351 1.17431 0.81409 0.74443 0.54854 0.92589 0.91420 0.79978 0.02443 0.12827 0.27850 1.17438 0.81411 0.76688 0.29944 0.89320 0.86314 0.82156 -0.13164 -0.11562 0.20106 1.17435 0.81410 0.75127 0.55328 0.89356 0.96460 0.76821 0.04461 0.14983 0.23836 1.17435 0.81409 0.75104 0.54563 0.95903 0.89298 0.77332 0.16689 0.06549 0.23876 1.17442 0.81412 0.75531 0.53349 0.93938 0.90943 0.75447 0.13987 -0.03956 0.24122 1.17442 0.81414 0.75498 0.52748 0.91571 0.93140 0.75693 -0.04539 0.12851 0.24615 1.17441 0.81418 0.75466 0.52936 0.91937 0.92187 0.76534 0.04549 0.07899 0.24668 0.51352 0.29090 0.51349 0.29162 0.51352 0.29610 0.51351 0.29664 0.51337 0.29425 0.51339 0.29362 0.51344 0.29799 0.51347 0.29750 0.51154 0.27153 0.51172 0.27091 0.51414 0.29077 0.51413 0.29064 0.51444 0.27407 0.51442 0.27457 0.51093 0.27898 0.51135 0.27236 0.51093 0.27894 0.50086 0.21805 0.50086 0.21804 0.51800 0.24364 0.51251 0.22358 0.51148 0.23427 0.51608 0.23092 0.50695 0.19186 0.51172 0.21435 0.51586 0.25818 0.51616 0.25977 0.51595 0.25694 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.257065 -0.226836 -0.277781 -0.070884 -0.375491 -0.372577 -0.375219 -0.352228 -0.405950 -0.356687 -0.319273 -0.695370 0.099213 -0.665531 0.350414 0.360387 0.162793 -0.336878 -0.373911 -0.402884 -0.352434 0.413488 -0.352174 -0.381568 -0.222157 -0.204318 -0.250353 0.195581 0.194893 0.190384 0.189857 0.192373 0.192987 0.188569 0.189030 0.216931 0.217374 0.195091 0.195232 0.211492 0.211010 0.210087 0.216297 0.210128 0.281095 0.281103 0.238359 0.263908 0.254242 0.252999 0.301187 0.273926 0.225959 0.224066 0.227116 0.00000 2.31644734e+00 4.98981137e-01 -6.85602398e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8878 1.2683 -0.0174 6.0229 -173.7723 -154.5100 -165.3842 -5.3452 0.8314 -1.7560 -9.2168 10.0455 -0.8287 -5.3452 0.8314 -1.7560 60.2213 -8.4514 -11.1640 -58.8918 119.6402 -20.7870 -15.4590 -12.8507 -9.4398 10.9736 -38951.5973 -2465.9306 -323.1547 -1247.1234 -263.8384 -572.7344 142.9980 -461.0363 200.0568 -6963.9588 -6621.4825 -506.2509 28.2481 -87.3523 -54.7555 0 -1151.6584807 7.389E-9 5.07E-5 -6.8524391,7.4685573,-0.6161182,-3.9740273,0.6181526,-1.3055611 C01 [X(C23H28N2O2)] 2.3164473 0.4989811 -0.006856 @ -0.000025750 -0.000052572 0.000016590 0.000131197 0.000114152 0.000008050 -0.000029815 0.000242812 -0.000013735 0.000053792 -0.000040454 -0.000007682 -0.000022329 0.000005758 0.000001198 0.000005970 -0.000019301 0.000002165 -0.000030746 -0.000064275 0.000010539 -0.000014226 0.000017331 -0.000002763 0.000046741 0.000041057 -0.000006118 0.000026663 -0.000013070 0.000002245 0.000029025 0.000033898 -0.000013391 -0.000066318 0.000013747 -0.000004510 -0.000106967 0.000055215 -0.000011280 0.000100653 -0.000013256 0.000034242 0.000005134 0.000015115 0.000007658 0.000172896 -0.000051369 0.000001895 -0.000204907 -0.000326725 -0.000018357 0.000082993 -0.000023236 0.000000174 -0.000073392 0.000049056 -0.000010557 -0.000123365 0.000017593 -0.000003120 -0.000064382 0.000015104 -0.000001441 0.000075470 0.000030371 0.000001898 -0.000022844 -0.000045819 0.000012122 0.000067537 -0.000089928 0.000015814 -0.000047208 -0.000069570 0.000010320 -0.000026726 0.000041126 -0.000006096 0.000014432 0.000057603 -0.000006669 0.000000479 -0.000003872 0.000018391 0.000002251 -0.000010395 -0.000020821 -0.000002307 0.000013181 0.000029146 -0.000002034 -0.000000111 -0.000032517 0.000000926 0.000004550 -0.000027640 0.000000010 0.000017687 0.000022225 0.000000355 -0.000017690 -0.000027678 -0.000000266 -0.000007866 0.000027274 0.000000550 -0.000014248 -0.000019259 0.000000919 -0.000009879 0.000019080 -0.000005672 0.000001823 -0.000022506 -0.000006013 0.000010400 0.000017915 -0.000002772 0.000007669 0.000016922 0.000013952 0.000009904 -0.000021209 0.000009189 -0.000045641 -0.000048331 0.000023723 0.000043187 -0.000008459 0.000009113 -0.000027001 0.000055579 0.000012164 0.000011785 0.000003986 -0.000003673 0.000010399 -0.000011089 -0.000016738 -0.000024756 0.000003618 0.000003798 0.000009455 0.000002677 0.000040830 -0.000026725 0.000005554 -0.000004820 0.000028516 0.000002114 -0.000009518 0.000010081 -0.000001379 0.000004627 0.000009984 -0.000000424 -0.000020535 -0.000002991 0.000002368 0.000015059 0.000029289 -0.000001964 -0.000017122 0.000032901 -0.000002763 336.25829999999974 AuxInfo=1/0/N:12,10,8,6,5,7,27,25,26,9,23,24,18,19,20,21,11,14,15,22,16,13,17,4,3,2,1/E:(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1/rA:55OO1NN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s1s9;s10;s4;s13;s13;s1;s2s3s14;s15;s15;s16s18;s16s19;s3;s22;s22;s23;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000292072 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.25829999999974 0 1 AuxInfo=1/0/N:12,10,8,6,5,7,27,25,26,9,23,24,18,19,20,21,11,14,15,22,16,13,17,4,3,2,1/E:(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1/rA:55OO1NN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s1s9;s10;s4;s13;s13;s1;s2s3s14;s15;s15;s16s18;s16s19;s3;s22;s22;s23;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30640.inp" -scrdir="/scratch/" chk=000292072-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292072 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000301 0.000059 0.082308 0.023271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.950664e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2078.9318478047 326 760 326 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 55 55 55 1.00e+00 60 F C23H28N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25829999999974 AuxInfo=1/0/N:12,10,8,6,5,7,27,25,26,9,23,24,18,19,20,21,11,14,15,22,16,13,17,4,3,2,1/E:(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,22.3,23.3,24.2,26.1/rA:55OO1NN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7;s8;s1s9;s10;s4;s13;s13;s1;s2s3s14;s15;s15;s16s18;s16s19;s3;s22;s22;s23;s24;s25s26;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s14;s18;s19;s20;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5315051 0.0357306 0.0335451 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= 23871 NPrTT= 120946 LenC2= 14962 LenP2D= 45733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.75D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 282 282 282 282 282 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1151.10982932463 -1150.99512842623 0.114700898394 -1151.43735773449 -0.442229308257 -1151.40940126678 0.027956467709 -1151.56209677079 -0.152695504008 -1151.65568726165 -0.093590490864 -1151.65664726560 -0.000960003952 -1151.65853316934 -0.001885903735 -1151.65865054853 -0.000117379188 -1151.65865960676 -0.000009058234 -1151.65841908833 0.000240518434 -1151.65842228928 -0.000003200958 -1151.65841889324 0.000003396045 -1151.65842395764 -0.000005064406 -1151.65842420141 -0.000000243769 -1151.65842420835 -0.000000006940 -1151.65842420856 -0.000000000211 -1151.65842420867 -0.000000000103 -1151.65842420865 0.000000000015 -1151.65842421 19 1.145787243924e+03 -6.836366725894e+03 2.459989209957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 402653184 MDV= 402434483 LenX= 402434483 LenY= 402327766 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652304 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= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.23D-14 1.00D-09 XBig12= 1.16D+03 2.51D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 4.12D+02 2.96D+00. 165 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 9.83D-01 7.96D-02. 164 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 8.40D-04 2.23D-03. 100 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 2.05D-07 3.62D-05. 15 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 1.20D-11 3.18D-07. 2 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 2.71D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.03D-14 Solved reduced A of dimension 776 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.881 36.623 285.286 1.182 -1.041 142.862 778.885 59.963 576.539 3.278 -3.112 237.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7161.100S 2018-04-10T11:50:44.000+02:00 -18.80216 -18.75313 -14.07712 -14.04265 -10.01502 -9.97825 -9.96280 -9.96112 -9.95090 -9.93109 -9.92875 -9.92316 -9.91996 -9.91945 -9.91567 -9.90449 -9.90325 -9.90284 -9.90189 -9.90010 -9.89964 -9.89776 -9.89551 -9.89191 -9.89059 -9.88934 -9.88132 -0.98036 -0.97851 -0.93664 -0.81349 -0.78775 -0.75788 -0.74179 -0.72120 -0.71561 -0.69992 -0.69276 -0.67983 -0.67159 -0.66049 -0.63747 -0.59657 -0.58515 -0.57739 -0.56450 -0.54574 -0.53773 -0.52455 -0.52147 -0.51405 -0.50544 -0.48676 -0.46677 -0.44910 -0.44746 -0.44624 -0.43421 -0.42560 -0.42325 -0.41620 -0.40645 -0.40054 -0.39026 -0.38936 -0.38369 -0.37989 -0.37867 -0.37449 -0.36993 -0.36981 -0.36358 -0.35905 -0.35287 -0.34713 -0.33323 -0.33229 -0.32604 -0.32132 -0.31941 -0.31683 -0.31662 -0.29974 -0.29968 -0.29870 -0.28917 -0.28858 -0.28458 -0.28367 -0.27641 -0.26883 -0.25987 -0.25156 -0.24219 -0.22193 -0.21233 -0.21227 -0.18189 -0.08949 -0.05584 -0.04931 -0.03220 -0.01041 0.01408 0.04044 0.06375 0.07092 0.07688 0.07953 0.08524 0.08759 0.09790 0.10074 0.10131 0.11088 0.11234 0.11372 0.12100 0.13054 0.13667 0.13881 0.14039 0.14431 0.14495 0.14558 0.14950 0.15409 0.15497 0.16011 0.16431 0.17003 0.17309 0.17440 0.18043 0.18058 0.18572 0.18811 0.18963 0.19230 0.19246 0.19402 0.19928 0.20553 0.21089 0.21657 0.22259 0.22307 0.22940 0.23500 0.23654 0.23887 0.24843 0.25365 0.25732 0.25929 0.26246 0.26523 0.27029 0.27574 0.28037 0.28094 0.29064 0.29132 0.29558 0.29674 0.30088 0.30289 0.30502 0.31117 0.31330 0.31770 0.31848 0.32745 0.32903 0.33900 0.33961 0.34155 0.35453 0.35570 0.35808 0.36089 0.36361 0.36798 0.37290 0.37407 0.38082 0.38491 0.38591 0.39042 0.39565 0.40024 0.40396 0.40641 0.40933 0.41722 0.42231 0.42707 0.43360 0.43605 0.44222 0.44303 0.45181 0.46186 0.46811 0.46859 0.47683 0.47978 0.48909 0.49240 0.49416 0.49742 0.50370 0.50950 0.51215 0.51806 0.53399 0.54618 0.55636 0.57948 0.58934 0.59580 0.60623 0.61525 0.62190 0.62882 0.63059 0.63868 0.65502 0.66104 0.66445 0.66457 0.70426 0.70902 0.73561 0.74090 0.74771 0.79078 0.79621 0.81178 0.82496 0.82635 0.84664 0.84865 0.87844 0.89658 0.90785 0.91295 0.91632 0.92180 0.93745 0.94721 0.95282 0.95863 0.96148 0.97228 0.97348 0.98018 0.98552 1.00113 1.00432 1.00582 1.03209 1.03990 1.04046 1.04148 1.06646 1.08164 1.08597 1.08911 1.09923 1.10490 1.10891 1.14054 1.14435 1.15070 1.15634 1.15797 1.15953 1.17129 1.18331 1.18523 1.21793 1.22349 1.22871 1.24166 1.29834 1.30974 1.31757 1.34331 1.38892 1.40472 1.41883 1.43667 1.47627 1.49707 1.52892 1.55392 1.70128 1.79407 22.28130 22.31089 22.45884 22.47490 22.50227 22.52937 22.55967 22.56325 22.56430 22.57233 22.58342 22.60910 22.63657 22.63869 22.64078 22.66408 22.67443 22.68295 22.68570 22.71222 22.72055 22.77485 22.78150 31.48756 31.55003 41.54896 41.55480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.257063 -0.226758 -0.277636 -0.070854 -0.375423 -0.372526 -0.375153 -0.352129 -0.405825 -0.356569 -0.319317 -0.695454 0.099167 -0.665561 0.350300 0.360239 0.162632 -0.336939 -0.373755 -0.402868 -0.352356 0.413180 -0.352094 -0.381454 -0.222119 -0.204342 -0.250329 0.195551 0.194859 0.190352 0.189829 0.192346 0.192958 0.188531 0.188993 0.216892 0.217338 0.195051 0.195189 0.211511 0.211021 0.210096 0.216310 0.210137 0.281136 0.281141 0.238381 0.263894 0.254235 0.253006 0.301197 0.273894 0.225969 0.224090 0.227097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.257063 -0.226758 -0.277636 -0.070854 0.014988 0.007655 0.010152 0.025395 0.028405 0.033671 0.103216 -0.058911 0.099167 -0.103283 0.350300 0.360239 0.162632 -0.098557 -0.109861 -0.148632 -0.099351 0.413180 -0.050897 -0.107560 0.003850 0.019748 -0.023233 0.00000 -2.32649002e+00 4.49709790e-01 -1.64658390e-02 4.98881281e+02 3.66233368e+01 2.85286425e+02 1.18186782e+00 -1.04066095e+00 1.42862272e+02 -49.2525 -5.1609 -0.0017 0.0013 0.0019 2.6007 5.9067 7.0706 18.0341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -46.7232 5.2030 18.0331 25.9247 38.8562 42.6651 49.7254 61.8595 68.4427 86.7296 91.1169 104.6287 120.0821 130.1652 131.3896 149.8087 160.0400 161.2215 200.6542 216.9756 231.0232 250.9458 281.6820 292.6385 309.2900 349.6150 379.5961 390.3450 405.0925 410.8128 414.5601 447.0903 458.9241 477.8884 506.3062 508.7602 540.9525 584.0706 594.2003 613.0499 615.7991 631.0035 665.1817 701.5421 719.0655 727.8380 733.8333 738.7982 754.5062 769.9457 797.5204 798.8420 822.8893 836.9932 856.6955 865.2332 873.3470 887.4948 932.4419 932.7875 937.3293 946.3914 960.3686 961.7518 974.5031 985.9161 988.2944 993.0585 997.0628 1000.2380 1007.4259 1022.8900 1024.2515 1031.2238 1047.2014 1054.4193 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