Gaussian 09 GINC-KIMIK2131 CBGUSER 000052827 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 357.24940319999973 0 1 AuxInfo=1/0/N:21,18,19,16,15,20,17,24,25,26,27,7,8,14,10,11,23,28,12,22,13,9,6,1,5,4,3,2/E:(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:54FOOO1NCCCCCCC3C3CC3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s5s7;s5s8;s6;s2s12;s5;s12;s14;s13;s15;s17s18;s16;s3;s4s20;s22;s23;s23;s24;s25;s1s26s27;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20086.inp" -scrdir="/scratch/" chk=000052827.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052827 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 19 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 9 13 9 21 22 10 11 14 7 8 9 12 10 29 30 11 31 32 33 34 35 36 37 13 15 17 16 38 39 18 40 20 41 42 19 43 19 44 45 22 46 47 48 49 50 23 24 25 26 51 27 52 28 53 28 54 1.3393 1.4506 1.3717 1.4276 1.4188 1.2287 1.4684 1.4689 1.4626 1.5457 1.5366 1.5605 1.4984 1.5336 1.0981 1.0995 1.5306 1.0989 1.0966 1.096 1.0936 1.0969 1.0973 1.0969 1.3893 1.3857 1.3818 1.5299 1.0975 1.0973 1.3978 1.0846 1.5312 1.0948 1.0989 1.395 1.0842 1.4039 1.0867 1.0865 1.5221 1.0953 1.0961 1.0941 1.0945 1.0937 1.4909 1.377 1.3769 1.3948 1.0851 1.3949 1.0857 1.3948 1.0861 1.3948 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 9 9 10 10 11 7 7 7 8 8 9 6 6 6 10 10 29 6 6 6 11 11 31 2 2 2 3 3 6 5 5 5 7 7 34 5 5 5 8 8 36 6 6 13 2 2 12 5 5 5 16 16 38 12 12 18 14 14 14 20 20 41 13 13 19 15 15 19 17 17 18 16 16 16 22 22 46 3 3 3 48 48 49 4 4 20 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 1 1 26 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 21 11 14 14 8 9 12 9 12 12 10 29 30 29 30 30 11 31 32 31 32 32 3 6 33 6 33 33 7 34 35 34 35 35 8 36 37 36 37 37 13 15 15 12 17 17 16 38 39 38 39 39 18 40 40 20 41 42 41 42 42 19 43 43 19 44 44 18 45 45 22 46 47 46 47 47 48 49 50 49 50 50 20 23 23 24 25 25 26 51 51 27 52 52 28 53 53 28 54 54 26 27 27 103.6764 111.2926 111.407 110.5018 110.5224 108.9333 111.3341 109.5101 114.7585 114.2939 97.6012 112.2783 111.046 109.6434 109.1114 108.5275 106.0112 111.6627 109.8927 111.5472 108.2603 109.855 105.3841 109.7578 108.0596 108.0108 111.545 108.371 111.0325 111.581 111.8241 110.9926 104.8593 110.2049 107.1258 110.6668 111.1188 109.6273 110.24 107.8825 107.1871 109.3338 130.3786 120.2257 113.5003 124.1892 122.3025 110.2291 111.4376 109.913 109.5083 108.4951 107.1663 118.4936 121.4111 120.0904 112.2935 113.3962 107.052 111.2401 108.088 104.2174 117.777 121.4308 120.791 120.6713 119.7356 119.5908 120.5233 119.839 119.6374 113.391 109.0245 109.8685 108.2625 107.6158 108.5616 111.1568 110.9673 108.0683 110.3199 107.966 108.2406 122.2794 119.0932 118.6201 118.6776 118.6994 122.6229 118.6879 122.7774 118.5265 118.6928 122.0778 119.2285 120.0017 120.0356 119.9623 119.9964 120.0263 119.9772 120.0108 119.9908 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 13 13 13 9 9 21 21 21 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 12 7 7 8 8 9 9 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 15 15 6 6 13 13 2 2 12 12 5 5 5 38 38 38 39 39 39 12 12 40 40 14 14 14 41 41 41 42 42 42 13 13 43 43 15 15 44 44 16 16 46 46 47 47 4 4 20 20 22 22 25 25 22 22 24 24 23 23 51 51 23 23 52 52 24 24 53 53 25 25 54 54 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 9 9 9 13 13 9 9 9 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 3 6 33 12 17 2 6 33 48 49 50 7 34 35 7 34 35 8 36 37 8 36 37 16 38 39 16 38 39 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 3 33 2 3 33 2 3 33 13 15 13 15 13 15 5 34 35 5 34 35 5 34 35 5 36 37 5 36 37 5 36 37 2 17 2 17 18 40 18 40 19 43 19 43 20 41 42 20 41 42 20 41 42 19 44 19 44 22 46 47 22 46 47 22 46 47 18 45 18 45 17 45 17 45 4 23 4 23 4 23 24 25 24 25 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 1 27 1 27 1 26 1 26 -94.9027 26.937 147.133 -15.6944 165.3144 -60.2631 -179.996 57.4772 66.735 -56.4312 -174.9605 -58.0097 -175.1048 65.3297 178.719 61.6239 -57.9416 59.8411 -62.9831 178.7193 -176.8993 60.2765 -58.0211 -60.7893 61.0165 179.6684 175.4278 -62.7664 55.8854 -51.0973 -173.5599 69.6229 76.4412 -46.0213 -162.8386 -176.7581 60.7794 -56.0379 53.0236 -67.1263 176.3734 -72.5497 167.3003 50.8 175.8584 55.7084 -60.7919 87.5555 -151.7134 -30.7264 -148.1309 -27.3997 93.5872 -26.8909 93.8403 -145.1728 -98.5227 78.558 138.9561 -43.9633 17.369 -165.5504 54.1973 175.433 -69.5884 177.7485 -61.0157 53.9629 -67.1645 54.0713 169.0499 -58.111 65.2224 -178.0405 62.9925 -173.6741 -56.937 177.5849 -59.0817 57.6554 -2.1903 176.8223 -179.6167 -0.6041 -176.9565 2.2329 -0.145 179.0445 179.8318 -0.5529 0.9264 -179.4583 -59.8837 67.2739 -178.3568 177.1742 -55.6682 58.7011 60.5151 -172.3274 -57.9581 0.5345 179.979 -178.666 0.7785 -176.7837 62.5322 -56.3252 54.9147 -65.7694 175.3732 -58.9232 -179.6074 61.5352 -0.5184 179.6652 179.8638 0.0474 -0.201 179.6158 -179.6463 0.1705 28.7508 -152.2405 149.8646 -31.1268 -92.9751 86.0335 149.0449 -31.0358 -29.996 149.9234 179.9192 -1.1377 0.0032 178.9463 -179.9265 -0.266 -0.0106 179.6499 0.008 179.7953 -178.9806 0.8067 0.0068 179.9161 -179.6636 0.2457 -179.9381 -0.0116 0.2744 -179.7991 179.9306 0.0041 0.0213 -179.9053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 19248 LenP2D= 58439. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.03D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00246 0.00392 0.00557 0.00575 0.00641 0.00706 0.00910 0.01022 0.01308 0.01428 0.01547 0.01783 0.01900 0.01923 0.02073 0.02099 0.02108 0.02136 0.02156 0.02157 0.02158 0.02197 0.02207 0.02214 0.02227 0.02234 0.02247 0.02252 0.02286 0.02345 0.02995 0.03491 0.03637 0.03934 0.04026 0.04244 0.04524 0.04664 0.04722 0.04824 0.04992 0.05099 0.05285 0.05497 0.05570 0.05842 0.05939 0.06346 0.07146 0.08058 0.08199 0.08229 0.08284 0.09072 0.09201 0.09353 0.09421 0.09493 0.09585 0.10184 0.10704 0.10872 0.11805 0.11953 0.12475 0.12546 0.12983 0.14668 0.15220 0.15904 0.15939 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16015 0.16048 0.16247 0.17071 0.18380 0.20056 0.21397 0.21806 0.22000 0.22036 0.22639 0.22704 0.23379 0.23940 0.24378 0.24484 0.24955 0.24995 0.25430 0.25845 0.26444 0.27509 0.27834 0.28032 0.28389 0.29037 0.29589 0.30032 0.31085 0.31967 0.32672 0.33424 0.33746 0.33822 0.33846 0.33902 0.33976 0.34002 0.34029 0.34032 0.34063 0.34088 0.34138 0.34227 0.34303 0.34328 0.34370 0.34412 0.34481 0.34646 0.35186 0.35207 0.35254 0.35283 0.35309 0.35380 0.35465 0.35537 0.35717 0.36284 0.38196 0.40085 0.41221 0.42304 0.42856 0.43243 0.43370 0.44717 0.45490 0.46484 0.46811 0.46898 0.47634 0.48330 0.49420 0.50586 0.53430 0.90179 RFO step: Lambda=-3.29914596D-08. 1 2 0.00076721 0.00000037 0.00000022 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A102 A103 A104 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 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.65848 2.85186 2.67437 2.71046 2.78284 2.39655 2.80437 2.81236 2.80870 2.95393 2.92716 2.96404 2.89127 2.91328 2.09187 2.08969 2.90956 2.09190 2.08356 2.09376 2.08670 2.12320 2.11569 2.09049 2.66770 2.65444 2.65015 2.91735 2.11676 2.09413 2.68330 2.07159 2.90823 2.08740 2.09112 2.68072 2.06684 2.67575 2.06967 2.07069 2.88327 2.10170 2.09601 2.08643 2.09710 2.07910 2.84613 2.68673 2.68834 2.66495 2.06774 2.65910 2.06867 2.65709 2.06663 2.66012 2.06675 1.85169 1.97903 1.92694 1.96776 1.95343 1.89632 1.91386 1.91668 1.98752 1.98347 1.76234 1.96864 1.92048 1.88465 1.91708 1.89709 1.87303 1.96322 1.88568 1.91512 1.89229 1.91474 1.89113 1.92002 1.85154 1.81697 1.92416 1.93547 2.00965 1.94241 1.90604 1.92961 1.89978 1.92275 1.86115 1.94462 1.94324 1.88833 1.90665 1.90824 1.87099 1.90987 2.28654 2.08527 1.95837 2.17692 2.14771 1.97324 1.94457 1.87040 1.90483 1.90435 1.86257 2.07583 2.11011 2.09724 1.94758 1.94212 1.89948 1.90607 1.92439 1.84136 2.04177 2.11584 2.12557 2.10230 2.09147 2.08941 2.11346 2.08094 2.08878 1.98910 1.88427 1.92698 1.90745 1.90853 1.84146 1.92963 1.93384 1.84613 1.91020 1.92598 1.91743 2.11760 2.09400 2.07148 2.14066 2.06502 2.07748 2.10872 2.10187 2.07258 2.11256 2.05878 2.11184 2.06131 2.12794 2.09393 2.05904 2.12923 2.09491 2.06734 2.06859 2.14726 -1.70138 0.37956 2.50710 -0.21975 2.94167 -1.10806 3.13913 0.89246 1.12774 -0.99325 -3.07036 -1.03061 -3.12843 1.11219 3.05331 0.95549 -1.08707 1.04229 -1.09103 3.14046 -3.03360 1.11627 -0.93543 -1.23954 0.91327 2.94473 2.85870 -1.27167 0.75979 -0.88109 -3.02843 1.21556 1.30134 -0.84600 -2.88520 -3.06030 1.07554 -0.96365 0.88784 -1.20018 3.02449 -1.25061 2.94456 0.88604 3.02716 0.93914 -1.11938 1.63978 -2.56519 -0.35955 -2.51462 -0.43640 1.76924 -0.38215 1.69607 -2.38147 -1.75820 1.32270 2.39693 -0.80536 0.26163 -2.94066 0.97174 3.07326 -1.17500 3.12097 -1.06069 0.97423 -1.11774 0.98378 3.01870 -0.99195 1.16234 -3.07835 1.09223 -3.03667 -0.99417 -3.12881 -0.97451 1.06798 -0.03693 3.08522 -3.12592 -0.00377 -3.07755 0.06528 -0.00172 3.14112 3.12387 -0.02093 0.00418 -3.14062 -1.00483 1.12905 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-0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00004 0.00000 -0.00003 0.00003 -0.00005 -0.00004 0.00002 0.00008 0.00008 -0.00009 -0.00006 0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00004 0.00007 -0.00006 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00007 -0.00002 0.00009 -0.00013 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00012 0.00005 -0.00009 0.00005 0.00002 -0.00017 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00011 0.00009 0.00023 -0.00026 -0.00013 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00003 0.00000 -0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00006 -0.00003 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00007 0.00005 -0.00003 0.00000 0.00022 0.00016 0.00025 0.00009 0.00004 0.00007 -0.00009 -0.00013 -0.00010 -0.00028 -0.00032 -0.00029 0.00013 0.00019 0.00013 0.00025 0.00031 0.00025 0.00019 0.00006 0.00009 0.00009 -0.00004 -0.00001 0.00018 0.00014 0.00016 0.00031 0.00027 0.00029 0.00022 0.00019 0.00020 -0.00015 -0.00015 -0.00010 -0.00027 -0.00027 -0.00023 -0.00024 -0.00024 -0.00020 -0.00019 -0.00017 -0.00027 -0.00007 -0.00006 -0.00016 -0.00008 -0.00007 -0.00017 0.00006 -0.00004 0.00009 -0.00001 0.00005 -0.00005 -0.00006 -0.00003 -0.00007 -0.00005 -0.00002 -0.00006 -0.00005 -0.00002 -0.00006 0.00000 -0.00001 -0.00007 0.00003 0.00003 -0.00003 -0.00003 -0.00003 -0.00009 -0.00003 -0.00006 0.00005 0.00002 0.00007 0.00010 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00046 -0.00027 -0.00050 -0.00038 -0.00019 -0.00042 -0.00030 -0.00012 -0.00034 0.00002 0.00000 0.00000 -0.00002 0.00043 0.00009 0.00013 0.00026 -0.00009 -0.00005 0.00041 0.00007 0.00011 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00084 0.00055 0.00112 0.00083 0.00094 0.00065 0.00045 0.00044 0.00074 0.00073 -0.00005 -0.00010 -0.00004 -0.00010 0.00001 -0.00003 0.00000 -0.00004 0.00005 0.00011 0.00010 0.00016 0.00003 0.00007 0.00007 0.00011 -0.00003 -0.00002 -0.00009 -0.00008 -0.00001 -0.00002 -0.00005 -0.00007 2.65854 2.85164 2.67441 2.71054 2.78289 2.39656 2.80430 2.81228 2.80861 2.95395 2.92718 2.96415 2.89127 2.91332 2.09187 2.08968 2.90961 2.09190 2.08356 2.09377 2.08670 2.12319 2.11567 2.09049 2.66767 2.65446 2.65014 2.91740 2.11675 2.09414 2.68330 2.07159 2.90814 2.08740 2.09114 2.68072 2.06685 2.67577 2.06967 2.07068 2.88331 2.10165 2.09606 2.08642 2.09708 2.07912 2.84619 2.68668 2.68833 2.66499 2.06774 2.65910 2.06866 2.65707 2.06663 2.66013 2.06675 1.85170 1.97900 1.92692 1.96779 1.95357 1.89635 1.91391 1.91660 1.98759 1.98346 1.76229 1.96867 1.92046 1.88464 1.91711 1.89706 1.87303 1.96322 1.88572 1.91512 1.89226 1.91478 1.89107 1.91998 1.85157 1.81706 1.92424 1.93538 2.00960 1.94242 1.90605 1.92962 1.89980 1.92273 1.86112 1.94461 1.94327 1.88840 1.90658 1.90821 1.87098 1.90986 2.28656 2.08525 1.95837 2.17691 2.14773 1.97330 1.94455 1.87048 1.90471 1.90435 1.86256 2.07584 2.11013 2.09722 1.94770 1.94216 1.89939 1.90612 1.92441 1.84119 2.04178 2.11585 2.12555 2.10231 2.09145 2.08943 2.11344 2.08095 2.08879 1.98906 1.88438 1.92708 1.90768 1.90827 1.84133 1.92964 1.93383 1.84613 1.91024 1.92595 1.91741 2.11764 2.09400 2.07144 2.14063 2.06500 2.07753 2.10869 2.10192 2.07256 2.11253 2.05876 2.11189 2.06131 2.12795 2.09393 2.05903 2.12925 2.09490 2.06734 2.06857 2.14727 -1.70140 0.37962 2.50715 -0.21978 2.94167 -1.10784 3.13929 0.89271 1.12783 -0.99321 -3.07030 -1.03070 -3.12856 1.11209 3.05303 0.95517 -1.08736 1.04242 -1.09085 3.14060 -3.03335 1.11657 -0.93517 -1.23935 0.91332 2.94482 2.85880 -1.27171 0.75978 -0.88091 -3.02829 1.21572 1.30164 -0.84573 -2.88491 -3.06008 1.07573 -0.96345 0.88770 -1.20032 3.02438 -1.25088 2.94429 0.88581 3.02692 0.93890 -1.11958 1.63959 -2.56537 -0.35982 -2.51468 -0.43646 1.76909 -0.38223 1.69600 -2.38164 -1.75814 1.32266 2.39702 -0.80537 0.26168 -2.94071 0.97168 3.07323 -1.17506 3.12092 -1.06072 0.97418 -1.11780 0.98375 3.01865 -0.99196 1.16233 -3.07842 1.09226 -3.03664 -0.99421 -3.12884 -0.97455 1.06788 -0.03697 3.08515 -3.12587 -0.00375 -3.07748 0.06538 -0.00175 3.14111 3.12384 -0.02095 0.00419 -3.14060 -1.00529 1.12878 -3.13286 3.10337 -1.04574 0.97580 1.07427 -3.07484 -1.05329 0.00658 -3.13572 -3.13627 0.00462 2.91859 0.79576 -1.20899 0.76393 -1.35889 2.91954 -1.25153 2.90883 0.90407 0.00080 3.13766 -3.13757 -0.00071 -0.00617 3.14017 3.13613 -0.00071 -0.11744 3.03975 1.99245 -1.13355 -2.28320 0.87399 -3.08358 0.05014 0.04264 -3.10683 3.13470 0.00004 0.00104 -3.13362 -3.13746 0.00225 -0.00345 3.13625 0.00201 -3.13911 3.13678 -0.00434 0.00269 -3.13976 -3.13697 0.00377 3.13958 -0.00284 -0.00248 3.13828 3.14128 0.00051 0.00052 -3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000007 0.004295 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.328002e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 9 13 9 21 22 10 11 14 7 8 9 12 10 29 30 11 31 32 33 34 35 36 37 13 15 17 16 38 39 18 40 20 41 42 19 43 19 44 45 22 46 47 48 49 50 23 24 25 26 51 27 52 28 53 28 54 1.4068 1.5091 1.4152 1.4343 1.4726 1.2682 1.484 1.4882 1.4863 1.5632 1.549 1.5685 1.53 1.5416 1.107 1.1058 1.5397 1.107 1.1026 1.108 1.1042 1.1235 1.1196 1.1062 1.4117 1.4047 1.4024 1.5438 1.1201 1.1082 1.4199 1.0962 1.539 1.1046 1.1066 1.4186 1.0937 1.4159 1.0952 1.0958 1.5258 1.1122 1.1092 1.1041 1.1097 1.1002 1.5061 1.4218 1.4226 1.4102 1.0942 1.4071 1.0947 1.4061 1.0936 1.4077 1.0937 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 9 9 10 10 11 7 7 7 8 8 9 6 6 6 10 10 29 6 6 6 11 11 31 2 2 2 3 3 6 5 5 5 7 7 34 5 5 5 8 8 36 6 6 13 2 2 12 5 5 5 16 16 38 12 12 18 14 14 14 20 20 41 13 13 19 15 15 19 17 17 18 16 16 16 22 22 46 3 3 3 48 48 49 4 4 20 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 1 1 26 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 13 21 11 14 14 8 9 12 9 12 12 10 29 30 29 30 30 11 31 32 31 32 32 3 6 33 6 33 33 7 34 35 34 35 35 8 36 37 36 37 37 13 15 15 12 17 17 16 38 39 38 39 39 18 40 40 20 41 42 41 42 42 19 43 43 19 44 44 18 45 45 22 46 47 46 47 47 48 49 50 49 50 50 20 23 23 24 25 25 26 51 51 27 52 52 28 53 53 28 54 54 26 27 27 106.0941 113.3903 110.4058 112.7446 111.9231 108.6511 109.6563 109.8177 113.8766 113.6442 100.9747 112.7948 110.0352 107.9825 109.8408 108.695 107.3166 112.4841 108.0414 109.7284 108.42 109.7068 108.3536 110.0089 106.0856 104.1049 110.2464 110.8943 115.1447 111.2921 109.2082 110.5585 108.8491 110.1655 106.6363 111.4184 111.3393 108.1933 109.2427 109.3339 107.1998 109.4275 131.009 119.4773 112.2063 124.7286 123.0549 113.0581 111.4157 107.1659 109.139 109.1111 106.7173 118.9364 120.9003 120.1633 111.5882 111.2752 108.8321 109.2097 110.2597 105.502 116.9849 121.2287 121.7861 120.4529 119.8325 119.7146 121.0923 119.2289 119.6783 113.967 107.9608 110.408 109.2889 109.3509 105.5081 110.5598 110.8006 105.7753 109.4465 110.3505 109.8604 121.3297 119.9772 118.6868 122.6508 118.3169 119.0308 120.8205 120.428 118.7503 121.0407 117.9596 120.9996 118.1046 121.9219 119.9735 117.9742 121.996 120.0298 118.45 118.5212 123.0287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 13 13 13 9 9 21 21 21 9 9 9 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 7 8 8 8 12 12 12 7 7 8 8 9 9 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 15 15 6 6 13 13 2 2 12 12 5 5 5 38 38 38 39 39 39 12 12 40 40 14 14 14 41 41 41 42 42 42 13 13 43 43 15 15 44 44 16 16 46 46 47 47 4 4 20 20 22 22 25 25 22 22 24 24 23 23 51 51 23 23 52 52 24 24 53 53 25 25 54 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 9 9 9 13 13 9 9 9 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 3 6 33 12 17 2 6 33 48 49 50 7 34 35 7 34 35 8 36 37 8 36 37 16 38 39 16 38 39 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 2 3 33 2 3 33 2 3 33 13 15 13 15 13 15 5 34 35 5 34 35 5 34 35 5 36 37 5 36 37 5 36 37 2 17 2 17 18 40 18 40 19 43 19 43 20 41 42 20 41 42 20 41 42 19 44 19 44 22 46 47 22 46 47 22 46 47 18 45 18 45 17 45 17 45 4 23 4 23 4 23 24 25 24 25 26 51 26 51 27 52 27 52 28 53 28 53 28 54 28 54 1 27 1 27 1 26 1 -97.4819 21.747 143.6461 -12.5908 168.5455 -63.4871 179.8587 51.1344 64.6145 -56.9091 -175.9188 -59.0496 -179.246 63.7238 174.9419 54.7455 -62.2847 59.7188 -62.5116 179.9351 -173.8123 63.9573 -53.5959 -71.0207 52.3264 168.7205 163.7915 -72.8615 43.5326 -50.4826 -173.5162 69.6464 74.5611 -48.4725 -165.3099 -175.3423 61.6241 -55.2133 50.8697 -68.7651 173.2903 -71.6545 168.7108 50.7661 173.4434 53.8087 -64.136 93.9523 -146.9748 -20.6005 -144.0769 -25.004 101.3703 -21.8954 97.1775 -136.4483 -100.7374 75.7849 137.334 -46.1437 14.9905 -168.4872 55.6767 176.085 -67.3224 178.8185 -60.7733 55.8194 -64.0419 56.3663 172.959 -56.8347 66.5972 -176.3766 62.5799 -173.9882 -56.962 -179.2674 -55.8356 61.1906 -2.116 176.7698 -179.1019 -0.2161 -176.3307 3.7405 -0.0985 179.9728 178.9845 -1.1994 0.2397 -179.9442 -57.5728 64.69 -179.4711 177.8317 -59.9056 55.9334 61.5688 -176.1684 -60.3294 0.376 -179.6636 -179.6947 0.2657 167.1979 45.5887 -69.2776 43.7555 -77.8536 167.2801 -71.7314 166.6594 51.7931 0.0469 179.7749 -179.7681 -0.0401 -0.3542 179.919 179.6853 -0.0414 -6.7766 174.1337 114.0947 -64.9951 -130.8719 50.0384 -176.7015 2.8475 2.4009 -178.0501 179.6076 0.0083 0.0616 -179.5376 -179.7637 0.1307 -0.1979 179.6964 0.1123 -179.8638 179.7182 -0.2579 0.1523 -179.8993 -179.7388 0.2096 179.8863 -0.1618 -0.1371 179.8148 179.9825 0.0307 0.033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 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AuxInfo=1/0/N:21,18,19,16,15,20,17,24,25,26,27,7,8,14,10,11,23,28,12,22,13,9,6,1,5,4,3,2/E:(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:54FOOO1NCCCCCCC3C3CC3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s5s7;s5s8;s6;s2s12;s5;s12;s14;s13;s15;s17s18;s16;s3;s4s20;s22;s23;s23;s24;s25;s1s26s27;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2897457 0.0659364 0.0576421 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= 311 311 311 311 311 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 24310 NPrTT= 123922 LenC2= 18902 LenP2D= 57204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.61D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 303 303 303 304 305 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1270.17049811551 -1270.33353866320 -0.163040547692 -1270.52102780145 -0.187489138255 -1267.51099457412 3.010033227340 -1270.29571838775 -2.784723813638 -1270.61677242355 -0.321054035794 -1270.63162994921 -0.014857525659 -1270.63242608879 -0.000796139582 -1270.63275288994 -0.000326801152 -1270.63276039370 -0.000007503757 -1270.63263813618 0.000122257520 -1270.63263766294 0.000000473238 -1270.63263911171 -0.000001448768 -1270.63263939816 -0.000000286455 -1270.63263943874 -0.000000040581 -1270.63263944010 -0.000000001354 -1270.63263944025 -0.000000000157 -1270.63263944038 -0.000000000121 -1270.63263944035 0.000000000023 -1270.63263944 19 1.266289762738e+03 -8.038912742118e+03 2.965434484793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673111. IVT= 353978 IEndB= 353978 NGot= 4160749568 MDV= 2632539310 LenX= 2632539310 LenY= 2632428645 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.16791808e-01 1.71602381e-01 -2.91685584e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 9 8 8 8 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 -0.021001633 -0.043454029 -0.003192003 0.004948584 0.013607402 0.018412498 -0.015670063 -0.012273027 -0.020985489 -0.019773325 0.042160761 0.029686423 -0.002427717 -0.001955088 -0.003617051 0.006969389 -0.001774725 -0.005178059 0.000073574 0.005218900 0.001488128 0.003684875 0.003642844 -0.002459585 -0.023456146 0.030342629 -0.003233915 0.002646692 -0.017489142 -0.001421436 0.001281976 -0.012076752 -0.006172635 -0.007946412 -0.002144132 -0.008894981 0.006609919 -0.025835244 -0.001728401 -0.013514500 -0.008737938 0.004327473 -0.005841541 -0.001676994 -0.004123575 -0.013011757 0.017749507 -0.007169664 0.012613892 -0.002658627 0.010120566 0.001647585 -0.013439703 -0.003971001 -0.000579564 -0.010666499 -0.003977590 0.002287396 -0.006346137 0.011340042 0.021458223 0.012550203 0.001625469 0.013781426 -0.022185657 -0.019478533 0.025900638 0.036959891 -0.000788069 -0.000389756 -0.021962899 -0.017106075 -0.017913930 -0.013161759 0.016181375 0.001751582 -0.010980410 -0.016412867 -0.010553341 -0.005270603 0.014018160 0.018999536 0.038455864 0.002431443 0.003488012 -0.001147666 0.005415677 -0.000629154 -0.002804664 -0.004680351 -0.005076986 -0.004861749 0.001323584 0.006378289 0.001802716 0.001228232 0.000293742 0.004131414 0.010691448 -0.007630042 0.003796925 0.000560021 0.007873528 0.011360041 0.008216897 0.009570963 0.009436411 0.004865296 -0.004423647 0.003529160 -0.004193562 0.007061457 0.011205945 0.006670469 0.000399433 0.000299539 -0.006882557 -0.005532704 0.000896696 -0.005293122 0.002708877 -0.003268456 0.004533623 -0.004186850 0.004868247 0.001144260 0.005151367 0.001380142 0.004777743 -0.000747293 -0.005148591 -0.003281961 0.003511491 -0.004854216 0.000900019 0.004161966 -0.004305645 -0.005785502 0.001400858 0.000838956 -0.009058320 0.003986195 -0.003137811 0.006562927 -0.002227250 0.006373088 0.009283963 0.001046928 0.002349921 -0.005733944 0.004336680 0.003259350 -0.002229050 0.000939278 0.006262183 0.001858220 -0.000561870 -0.004988437 -0.004485910 -0.003868871 -0.003872137 0.003871248 0.043454029 0.011447179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1270.66611503308 -1270.66613555356 -0.000020520479 -1270.66613547561 0.000000077944 -1270.66613562193 -0.000000146311 -1270.66613563407 -0.000000012148 -1270.66613563868 -0.000000004603 -1270.66613563905 -0.000000000370 -1270.66613563905 -0.000000000005 -1270.66613564 8 1.264378603101e+03 -7.936752970004e+03 2.915725935191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673111. IVT= 353978 IEndB= 353978 NGot= 4160749568 MDV= 2632539310 LenX= 2632539310 LenY= 2632428645 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.285244 -18.788118 -18.779831 -18.754631 -13.992691 -10.006671 -10.003811 -9.991033 -9.954619 -9.942502 -9.935458 -9.932573 -9.931094 -9.930873 -9.930235 -9.928410 -9.922619 -9.922252 -9.918247 -9.908896 -9.907539 -9.906686 -9.904453 -9.903851 -9.901625 -9.901205 -9.895481 -9.894152 -1.114108 -0.987216 -0.949222 -0.933902 -0.846251 -0.804388 -0.777674 -0.751128 -0.723250 -0.704498 -0.703622 -0.685921 -0.675250 -0.671634 -0.657585 -0.633254 -0.605400 -0.581942 -0.577169 -0.570137 -0.564307 -0.549660 -0.531483 -0.524503 -0.503699 -0.492273 -0.486166 -0.461852 -0.455910 -0.450939 -0.446510 -0.437162 -0.435303 -0.427281 -0.419048 -0.414098 -0.408805 -0.402526 -0.401846 -0.399959 -0.396446 -0.392430 -0.387697 -0.383616 -0.375457 -0.366172 -0.362610 -0.359838 -0.357452 -0.350262 -0.345971 -0.342380 -0.338324 -0.333567 -0.325891 -0.316040 -0.313756 -0.312783 -0.308999 -0.303070 -0.302830 -0.300674 -0.294529 -0.281263 -0.277511 -0.275794 -0.266457 -0.252734 -0.236701 -0.231331 -0.221160 -0.205137 -0.191573 -0.170989 -0.098292 -0.061813 -0.037566 -0.024289 -0.012223 0.039177 0.043301 0.056164 0.068439 0.082204 0.087536 0.089004 0.091353 0.092479 0.094567 0.100790 0.101920 0.104389 0.109246 0.118608 0.127366 0.130620 0.134252 0.136685 0.138228 0.140798 0.144455 0.146801 0.148175 0.150533 0.153890 0.158666 0.161821 0.164016 0.167768 0.175710 0.178392 0.182687 0.188309 0.191646 0.192729 0.196959 0.198139 0.202971 0.206769 0.209999 0.217638 0.223496 0.229044 0.232328 0.235950 0.239232 0.241700 0.248817 0.253191 0.253913 0.258279 0.261074 0.266563 0.274514 0.284340 0.285160 0.289275 0.290438 0.297219 0.303851 0.308506 0.309225 0.311882 0.314723 0.324622 0.328785 0.330851 0.335563 0.340559 0.343048 0.346163 0.350006 0.351940 0.359869 0.363911 0.366220 0.369848 0.375095 0.380167 0.385033 0.388268 0.390089 0.393336 0.398530 0.401864 0.404420 0.406832 0.412358 0.426601 0.430424 0.431753 0.441122 0.444170 0.449464 0.451255 0.457429 0.466694 0.476832 0.480233 0.481750 0.498327 0.499426 0.503716 0.509135 0.514988 0.519403 0.532137 0.543440 0.556838 0.565448 0.580902 0.588631 0.593641 0.601550 0.618585 0.621127 0.623917 0.627951 0.637072 0.643432 0.645292 0.651458 0.699401 0.707979 0.724800 0.731158 0.750480 0.772243 0.783105 0.790487 0.803958 0.811848 0.831838 0.843323 0.857743 0.869228 0.874174 0.882461 0.885060 0.888812 0.896764 0.907530 0.915176 0.923460 0.932725 0.940923 0.947181 0.953120 0.956794 0.959303 0.965082 0.982326 0.990045 1.010076 1.013914 1.024617 1.033100 1.035996 1.040681 1.052002 1.063790 1.081776 1.089855 1.096100 1.103389 1.109987 1.118936 1.123639 1.151195 1.154396 1.166315 1.175250 1.190945 1.194458 1.201330 1.209607 1.216331 1.237265 1.247825 1.260388 1.290516 1.304367 1.311758 1.344168 1.369867 1.419802 1.424795 1.440543 1.472396 1.490361 1.511394 1.616053 1.665157 1.743686 1.838691 1.916138 22.278264 22.338266 22.463512 22.498942 22.516743 22.536567 22.545462 22.555994 22.563824 22.579479 22.588513 22.600798 22.628204 22.654506 22.670842 22.676829 22.678752 22.684894 22.687542 22.702652 22.740432 22.756287 22.794717 31.552303 41.540492 41.541963 41.577390 52.977587 37.167854 29.115964 29.117015 29.117171 22.048989 15.957606 15.959786 15.955882 15.953630 15.958246 15.954495 15.954212 15.953529 15.954265 15.957010 15.954595 15.957686 15.958230 15.957735 15.951836 15.955025 15.956434 15.954763 15.955236 15.956128 15.956160 15.957093 15.956080 3.670296 2.352503 2.612769 2.629741 1.682463 1.572073 1.581353 1.474016 1.569348 1.628273 1.689029 1.430481 1.617031 1.721631 1.648451 1.625035 1.625714 1.700046 1.596738 1.398685 1.603093 1.497162 1.549127 1.424841 1.334877 1.401256 2.132407 1.421307 1.433750 1.477769 1.264752 1.392844 1.363258 1.405530 1.233791 1.290454 1.208510 1.831399 1.379451 1.212657 1.289672 1.266435 1.421476 1.271324 1.514225 1.345421 1.468844 1.439783 1.754575 1.437025 1.630043 1.528856 1.706360 1.592385 1.452957 1.712326 1.635654 1.777981 1.190609 1.605324 1.518559 1.553056 1.288386 1.461540 1.608968 1.590645 1.836048 1.151401 1.713070 2.178670 1.290191 2.331386 1.712888 1.676652 1.851620 1.396786 1.430336 1.590250 1.871774 2.430835 1.810906 2.079932 1.376187 1.107489 1.313439 1.405355 1.665589 1.628524 1.513857 1.352461 1.366632 1.550476 1.352962 1.420954 1.122019 1.334839 1.297369 1.264535 1.373145 1.349598 1.326680 1.270144 1.222215 1.320547 1.453909 1.486419 1.246427 1.560227 1.731878 1.518693 1.461376 1.399335 1.224949 1.582771 1.508390 1.424806 1.458063 1.457034 1.262966 1.574845 1.352115 1.524460 1.506864 1.262599 1.514717 1.580063 1.618089 1.494534 1.280306 1.475524 1.393731 1.658476 1.386744 1.488320 1.559188 1.579536 1.425758 1.377942 1.635375 1.504096 1.450569 1.867655 1.432138 1.577827 1.949808 2.177116 1.741056 1.793052 1.730418 1.549202 2.000062 1.818123 1.721739 1.815021 1.684913 1.789043 1.908838 1.871815 1.809452 1.871644 1.992804 1.647054 1.638993 1.991874 1.971133 1.894429 2.219347 2.014600 1.988941 1.927887 2.078925 2.006197 2.185996 2.011381 2.089523 2.087101 2.355036 1.726484 1.861902 2.271850 1.881485 1.807132 1.956899 2.260764 2.604354 2.053128 1.758637 2.213651 2.012938 2.081568 2.169078 2.503403 2.375244 3.046769 2.244933 2.252839 2.447650 3.001710 1.971943 2.023904 2.219200 2.282254 2.403200 2.374518 2.353894 2.477488 2.304566 2.286633 2.482893 2.505843 2.431002 2.433319 2.718849 2.601597 2.646650 2.814959 2.916127 2.996527 2.880927 3.059856 2.883229 2.801761 2.735645 2.911563 2.843906 2.942526 2.922441 2.872363 2.903046 2.951606 2.950353 2.959542 2.890101 2.952109 2.852164 2.895199 3.009651 2.838312 2.856891 2.887464 2.727187 2.665757 2.840058 2.983400 2.814890 2.922272 2.864594 2.744662 2.764574 2.870697 2.764022 2.708114 2.686969 2.774904 2.847898 2.691068 2.746737 2.804273 2.704787 2.772381 2.705642 2.788982 2.783815 2.941152 2.968073 3.476720 3.064115 2.970011 2.965152 2.937447 3.081296 4.009455 5.127271 5.406624 5.249626 6.417492 57.408119 57.406106 57.410547 57.396348 57.400107 57.405402 57.407132 57.403144 57.402515 57.411277 57.405458 57.413044 57.400470 57.400293 57.396269 57.387473 57.396621 57.385767 57.387460 57.390359 57.396709 57.380948 57.385198 80.073086 105.842716 105.844756 105.842590 135.435125 1.264378603101D+03 PT10155.100S 2017-05-18T06:10:17.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13093 0.86136 1.02496 0.90585 1.34673 1.17296 1.42439 0.45877 0.34924 0.48847 1.13231 0.85930 0.94701 0.89943 1.24740 1.00186 1.20193 0.40169 0.16796 0.35679 1.13229 0.85942 0.93993 0.89833 1.09103 1.21353 1.14525 0.24239 0.33639 0.36831 1.13247 0.85920 0.97319 0.85701 1.21294 1.17913 1.00129 0.36364 0.30357 0.30953 1.15937 0.83083 0.83156 0.75910 1.00510 1.05930 0.96368 0.14498 0.20967 0.07648 1.17426 0.81376 0.72116 0.56751 0.86748 0.86940 0.88358 -0.07106 -0.03282 -0.04100 1.17425 0.81403 0.72053 0.66682 0.87287 0.89055 0.91475 0.10744 0.14674 0.21317 1.17422 0.81410 0.72088 0.66431 0.93244 0.88211 0.87399 0.16656 0.10302 0.16332 1.17452 0.81380 0.75512 0.59385 0.81625 0.86247 0.82210 0.08467 0.13537 0.14340 1.17426 0.81415 0.72943 0.62841 0.93168 0.90243 0.82812 0.18689 0.12456 0.08604 1.17427 0.81413 0.73073 0.63506 0.84090 0.91026 0.90655 0.10784 0.13273 0.16870 1.17425 0.81374 0.75057 0.37434 0.86576 0.91323 0.86831 -0.05592 -0.04372 0.07057 1.17433 0.81373 0.77380 0.27169 0.91596 0.83184 0.84464 0.05698 -0.03928 0.17356 1.17429 0.81412 0.73294 0.61578 0.87632 0.83966 0.93710 0.10041 0.10384 0.19391 1.17432 0.81399 0.75045 0.53577 0.87923 0.91046 0.85451 0.23227 0.06415 0.21345 1.17423 0.81416 0.72104 0.64027 0.87314 0.90361 0.90611 0.08646 0.18254 0.17889 1.17427 0.81407 0.74693 0.53672 0.88296 0.90790 0.87184 0.21060 0.03932 0.20032 1.17435 0.81412 0.75108 0.52051 0.86063 0.91940 0.84965 0.07557 0.13335 0.16584 1.17439 0.81412 0.75528 0.51792 0.86401 0.91896 0.83706 0.11486 0.11146 0.10940 1.17420 0.81413 0.72502 0.64323 0.87353 0.92853 0.90427 0.08867 0.18725 0.15284 1.17427 0.81427 0.74933 0.65062 0.84224 0.90498 0.92534 0.11980 0.16451 0.17420 1.17458 0.81370 0.79123 0.35381 0.87343 0.88255 0.72714 0.07229 0.05297 0.16950 1.17427 0.81382 0.75724 0.40759 0.84943 0.90007 0.90699 0.09598 -0.06332 -0.19048 1.17433 0.81398 0.75364 0.53767 0.83232 0.89337 0.91768 0.19050 0.06488 0.14794 1.17435 0.81396 0.75502 0.53572 0.80616 0.90452 0.92434 0.14224 0.12019 0.17645 1.17431 0.81408 0.74878 0.53733 0.83265 0.91314 0.90450 0.16871 0.14462 0.17122 1.17431 0.81410 0.75018 0.53876 0.84737 0.90314 0.89836 0.22471 0.08812 0.14414 1.17443 0.81398 0.78422 0.25995 0.83775 0.73527 0.95444 0.10661 0.04064 -0.03014 0.51663 0.25488 0.51486 0.25173 0.51633 0.27897 0.51273 0.24391 0.52511 0.24427 0.52265 0.24946 0.52199 0.28382 0.52097 0.26417 0.52065 0.26022 0.52168 0.27519 0.52017 0.26413 0.52109 0.23401 0.51958 0.24471 0.51435 0.24425 0.51732 0.23132 0.52036 0.25178 0.52004 0.24793 0.51308 0.22770 0.51197 0.25766 0.51575 0.24410 0.51970 0.28066 0.51770 0.24943 0.51994 0.21828 0.51405 0.20703 0.51479 0.22656 0.51448 0.22489 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 F O O O 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 -0.163645 -0.215689 -0.226869 -0.191976 -0.040061 0.247721 -0.521148 -0.494951 -0.201551 -0.405971 -0.421173 0.268862 0.182750 -0.388379 -0.428595 -0.480455 -0.384936 -0.264490 -0.217465 -0.491647 -0.519564 0.088797 0.348400 -0.326305 -0.352952 -0.409333 -0.383191 0.322854 0.228490 0.233412 0.204698 0.243356 0.230614 0.227883 0.194192 0.214856 0.219130 0.203131 0.215701 0.244904 0.235715 0.241396 0.251364 0.227859 0.232036 0.259225 0.230365 0.240149 0.199645 0.232870 0.261775 0.278922 0.258644 0.260631 0.00000 -10.00667 -10.00381 -9.99103 -9.95462 -9.94250 -9.93546 -9.93257 -9.93109 -9.93087 -9.93024 -9.92841 -9.92262 -9.92225 -9.91825 -9.90890 -9.90754 -9.90669 -9.90445 -9.90385 -9.90163 -9.90120 -9.89548 -9.89415 -1.11411 -0.98722 -0.94922 -0.93390 -0.84625 -0.80439 -0.77767 -0.75113 -0.72325 -0.70450 -0.70362 -0.68592 -0.67525 -0.67163 -0.65758 -0.63325 -0.60540 -0.58194 -0.57717 -0.57014 -0.56431 -0.54966 -0.53148 -0.52450 -0.50370 -0.49227 -0.48617 -0.46185 -0.45591 -0.45094 -0.44651 -0.43716 -0.43530 -0.42728 -0.41905 -0.41410 -0.40880 -0.40253 -0.40185 -0.39996 -0.39645 -0.39243 -0.38770 -0.38362 -0.37546 -0.36617 -0.36261 -0.35984 -0.35745 -0.35026 -0.34597 -0.34238 -0.33832 -0.33357 -0.32589 -0.31604 -0.31376 -0.31278 -0.30900 -0.30307 -0.30283 -0.30067 -0.29453 -0.28126 -0.27751 -0.27579 -0.26646 -0.25273 -0.23670 -0.23133 -0.22116 -0.20514 -0.19157 -0.17099 -0.09829 -0.06181 -0.03757 -0.02429 -0.01222 0.03918 0.04330 0.05616 0.06844 0.08220 0.08754 0.08900 0.09135 0.09248 0.09457 0.10079 0.10192 0.10439 0.10925 0.11861 0.12737 0.13062 0.13425 0.13668 0.13823 0.14080 0.14446 0.14680 0.14817 0.15053 0.15389 0.15867 0.16182 0.16402 0.16777 0.17571 0.17839 0.18269 0.18831 0.19165 0.19273 0.19696 0.19814 0.20297 0.20677 0.21000 0.21764 0.22350 0.22904 0.23233 0.23595 0.23923 0.24170 0.24882 0.25319 0.25391 0.25828 0.26107 0.26656 0.27451 0.28434 0.28516 0.28927 0.29044 0.29722 0.30385 0.30851 0.30922 0.31188 0.31472 0.32462 0.32879 0.33085 0.33556 0.34056 0.34305 0.34616 0.35001 0.35194 0.35987 0.36391 0.36622 0.36985 0.37510 0.38017 0.38503 0.38827 0.39009 0.39334 0.39853 0.40186 0.40442 0.40683 0.41236 0.42660 0.43042 0.43175 0.44112 0.44417 0.44946 0.45126 0.45743 0.46669 0.47683 0.48023 0.48175 0.49833 0.49943 0.50372 0.50913 0.51499 0.51940 0.53214 0.54344 0.55684 0.56545 0.58090 0.58863 0.59364 0.60155 0.61858 0.62113 0.62392 0.62795 0.63707 0.64343 0.64529 0.65146 0.69940 0.70798 0.72480 0.73116 0.75048 0.77224 0.78311 0.79049 0.80396 0.81185 0.83184 0.84332 0.85774 0.86923 0.87417 0.88246 0.88506 0.88881 0.89676 0.90753 0.91518 0.92346 0.93272 0.94092 0.94718 0.95312 0.95679 0.95930 0.96508 0.98233 0.99004 1.01008 1.01391 1.02462 1.03310 1.03600 1.04068 1.05200 1.06379 1.08178 1.08985 1.09610 1.10339 1.10999 1.11894 1.12364 1.15120 1.15440 1.16632 1.17525 1.19094 1.19446 1.20133 1.20961 1.21633 1.23727 1.24783 1.26039 1.29052 1.30437 1.31176 1.34417 1.36987 1.41980 1.42479 1.44054 1.47240 1.49036 1.51139 1.61605 1.66516 1.74369 1.83869 1.91614 22.27826 22.33827 22.46351 22.49894 22.51674 22.53657 22.54546 22.55599 22.56382 22.57948 22.58851 22.60080 22.62820 22.65451 22.67084 22.67683 22.67875 22.68489 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 1.13099 0.86132 1.02648 0.91643 1.28407 1.24468 1.38686 0.43856 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0.91315 0.10207 0.18112 0.18296 1.17434 0.81412 0.74972 0.55603 0.90041 0.85051 0.88178 0.19061 0.15347 0.10087 1.17457 0.81395 0.78575 0.32482 0.80716 0.74947 0.91606 0.04083 0.09959 -0.04405 0.51252 0.26224 0.51233 0.26146 0.51351 0.28857 0.50951 0.25085 0.51804 0.25772 0.51718 0.25287 0.51153 0.31131 0.51126 0.28038 0.51710 0.27100 0.51227 0.29413 0.51617 0.28817 0.51585 0.24792 0.51193 0.25218 0.51225 0.26778 0.51222 0.24163 0.51593 0.26063 0.51584 0.25781 0.49921 0.22936 0.50918 0.26566 0.51063 0.24488 0.51244 0.28520 0.51388 0.25372 0.51663 0.22892 0.50832 0.20755 0.50923 0.23212 0.50893 0.22995 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 F O O O 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 -0.197948 -0.254774 -0.251593 -0.227138 -0.076930 0.222137 -0.493960 -0.470303 -0.159344 -0.390065 -0.409524 0.275128 0.179618 -0.340585 -0.417440 -0.448732 -0.371656 -0.256962 -0.210331 -0.505550 -0.501659 0.119013 0.294164 -0.309998 -0.320461 -0.387229 -0.371857 0.331842 0.225247 0.226211 0.197928 0.239638 0.224238 0.229954 0.177155 0.208356 0.211902 0.193601 0.195661 0.236225 0.235895 0.219966 0.246146 0.223440 0.226358 0.271433 0.225164 0.244492 0.202364 0.232401 0.254455 0.284131 0.258659 0.261116 0.00000 6.55876970e-01 6.21428136e-01 -7.34390528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6671 1.5795 -1.8666 2.9594 -174.7748 -158.1113 -167.3889 4.8002 5.1189 -3.8564 -8.0165 8.6470 -0.6305 4.8002 5.1189 -3.8564 106.7765 -16.1595 -17.2055 85.2991 46.2155 44.2522 -22.1649 -16.4032 -7.9690 27.7499 -18385.8955 -3713.0716 -1037.5587 -283.2969 -589.7215 -288.8310 -102.1149 -153.0677 -111.9848 -3672.8348 -3294.2609 -840.1868 -320.7225 -59.3390 40.3331 0 -1270.6661356 9.353E-9 1.456E-5 -5.960055,6.4288469,-0.4687919,3.5688597,3.8057938,-2.8671043 C01 [X(C23H26F1N1O3)] 0.655877 0.6214281 -0.7343905 @ -0.000008758 -0.000008724 0.000001441 -0.000034578 0.000047096 -0.000028424 0.000008320 0.000004043 -0.000019177 -0.000004199 0.000004836 -0.000005980 0.000012633 0.000036425 -0.000002724 -0.000022258 -0.000000021 -0.000001653 0.000005768 -0.000012740 0.000004164 0.000015103 -0.000012180 -0.000002462 0.000053405 -0.000051858 0.000052015 -0.000014455 0.000000860 -0.000019674 -0.000030379 -0.000001191 0.000016607 0.000001734 0.000004894 0.000003929 -0.000010091 -0.000002033 0.000000602 0.000013738 -0.000028931 -0.000014910 -0.000002900 -0.000008961 0.000009619 -0.000020078 -0.000049921 -0.000020762 0.000000180 -0.000002824 0.000008969 -0.000007970 0.000000231 0.000007382 0.000009726 -0.000000897 0.000016680 0.000029957 0.000034730 0.000023810 0.000014632 0.000003374 0.000006769 0.000010997 0.000021310 0.000023269 -0.000017167 -0.000020677 -0.000028332 0.000014769 0.000017161 0.000029787 -0.000003226 0.000013482 0.000000800 -0.000016943 -0.000012295 -0.000001889 -0.000001468 0.000002686 0.000009664 0.000013779 0.000009191 -0.000002432 0.000000622 0.000005283 0.000002623 -0.000002745 0.000003302 0.000004009 -0.000003213 -0.000005311 -0.000002281 -0.000000505 -0.000009193 -0.000001663 -0.000002043 0.000006060 -0.000007330 -0.000000604 0.000008889 -0.000002432 0.000002421 0.000004468 -0.000002916 0.000006974 -0.000008221 -0.000008528 0.000005936 -0.000004338 -0.000004917 -0.000002267 0.000001884 -0.000005819 0.000000006 0.000001401 -0.000013339 -0.000001083 -0.000003907 0.000005951 -0.000007239 0.000015749 -0.000001606 0.000003281 0.000012122 0.000001894 0.000000178 0.000000071 0.000009393 -0.000003235 -0.000004783 0.000012289 -0.000002900 -0.000001072 0.000012586 -0.000001954 0.000005530 -0.000020402 -0.000005838 -0.000013340 -0.000017388 0.000000880 -0.000001334 -0.000004203 0.000000661 -0.000000743 -0.000007560 0.000004202 -0.000002285 -0.000007654 -0.000001807 -0.000004553 -0.000010568 0.000002273 0.000007895 -0.000002242 0.000001888 -0.000007412 0.000004847 -0.000004161 0.000006772 0.000000170 357.24940319999973 AuxInfo=1/0/N:21,18,19,16,15,20,17,24,25,26,27,7,8,14,10,11,23,28,12,22,13,9,6,1,5,4,3,2/E:(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:54FOOO1NCCCCCCC3C3CC3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s5s7;s5s8;s6;s2s12;s5;s12;s14;s13;s15;s17s18;s16;s3;s4s20;s22;s23;s23;s24;s25;s1s26s27;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000052827 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H26FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.24940319999973 0 1 AuxInfo=1/0/N:21,18,19,16,15,20,17,24,25,26,27,7,8,14,10,11,23,28,12,22,13,9,6,1,5,4,3,2/E:(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:54FOOO1NCCCCCCC3C3CC3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s5s7;s5s8;s6;s2s12;s5;s12;s14;s13;s15;s17s18;s16;s3;s4s20;s22;s23;s23;s24;s25;s1s26s27;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21610.inp" -scrdir="/scratch/" chk=000052827-Freq.chk nprocshared=8 mem=31GB #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 000052827 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 19 16 16 16 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 18.9984033 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000467 0.000105 0.073501 0.023455 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.002087e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2485.9823061440 332 776 332 102 102 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 54 54 54 1.00e+00 60 F C23H26FNO3 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 0 357.24940319999973 AuxInfo=1/0/N:21,18,19,16,15,20,17,24,25,26,27,7,8,14,10,11,23,28,12,22,13,9,6,1,5,4,3,2/E:(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,26.1/rA:54FOOO1NCCCCCCC3C3CC3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s2s3s6;s5s7;s5s8;s6;s2s12;s5;s12;s14;s13;s15;s17s18;s16;s3;s4s20;s22;s23;s23;s24;s25;s1s26s27;s7;s7;s8;s8;s9;s10;s10;s11;s11;s14;s14;s15;s16;s16;s17;s18;s19;s20;s20;s21;s21;s21;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2897457 0.0659364 0.0576421 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= 24310 NPrTT= 123922 LenC2= 18902 LenP2D= 57204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.61D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 303 303 305 305 305 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1270.23583326502 -1270.38423038518 -0.148397120156 -1270.52574699499 -0.141516609812 -1267.22957873140 3.296168263590 -1270.28719689897 -3.057618167570 -1270.64439586005 -0.357198961077 -1270.66321808400 -0.018822223954 -1270.66539908706 -0.002181003053 -1270.66603043348 -0.000631346425 -1270.66605074134 -0.000020307853 -1270.66617007235 -0.000119331012 -1270.66616584455 0.000004227802 -1270.66617232788 -0.000006483339 -1270.66617227538 0.000000052507 -1270.66617242029 -0.000000144915 -1270.66617244008 -0.000000019790 -1270.66617244030 -0.000000000220 -1270.66617244045 -0.000000000147 -1270.66617244046 -0.000000000015 -1270.66617244 19 1.264378462215e+03 -7.936752746841e+03 2.915725806042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673663. IVT= 354530 IEndB= 354530 NGot= 4160749568 MDV= 2632538758 LenX= 2632538758 LenY= 2632428093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 4160748692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546335135. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 4.60D+02 8.66D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 1.43D+02 3.61D+00. 162 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 5.99D-01 7.78D-02. 162 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 2.42D-04 1.29D-03. 103 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 3.94D-08 1.79D-05. 7 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 6.05D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 1.87D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-14 Solved reduced A of dimension 761 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.348 -21.996 278.763 -3.669 15.994 200.925 480.760 -68.658 500.589 -23.809 74.961 410.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5889.400S 2017-05-18T06:22:53.000+02:00 -24.28524 -18.78813 -18.77986 -18.75464 -13.99274 -10.00666 -10.00382 -9.99104 -9.95461 -9.94251 -9.93544 -9.93256 -9.93108 -9.93086 -9.93022 -9.92839 -9.92262 -9.92227 -9.91826 -9.90889 -9.90754 -9.90669 -9.90445 -9.90385 -9.90161 -9.90120 -9.89550 -9.89415 -1.11410 -0.98722 -0.94922 -0.93391 -0.84627 -0.80435 -0.77767 -0.75112 -0.72325 -0.70450 -0.70363 -0.68592 -0.67525 -0.67163 -0.65759 -0.63326 -0.60540 -0.58194 -0.57717 -0.57014 -0.56431 -0.54966 -0.53148 -0.52450 -0.50367 -0.49227 -0.48616 -0.46185 -0.45592 -0.45094 -0.44652 -0.43717 -0.43531 -0.42728 -0.41905 -0.41410 -0.40881 -0.40252 -0.40185 -0.39996 -0.39645 -0.39243 -0.38770 -0.38362 -0.37546 -0.36617 -0.36261 -0.35984 -0.35745 -0.35026 -0.34597 -0.34238 -0.33833 -0.33357 -0.32589 -0.31604 -0.31376 -0.31278 -0.30900 -0.30307 -0.30283 -0.30068 -0.29453 -0.28127 -0.27751 -0.27580 -0.26646 -0.25273 -0.23670 -0.23135 -0.22116 -0.20514 -0.19157 -0.17100 -0.09829 -0.06181 -0.03756 -0.02428 -0.01222 0.03921 0.04328 0.05615 0.06843 0.08221 0.08753 0.08900 0.09135 0.09248 0.09456 0.10079 0.10192 0.10439 0.10925 0.11860 0.12736 0.13061 0.13426 0.13669 0.13822 0.14080 0.14445 0.14680 0.14817 0.15053 0.15389 0.15866 0.16181 0.16402 0.16777 0.17571 0.17839 0.18269 0.18831 0.19164 0.19273 0.19695 0.19814 0.20297 0.20678 0.21000 0.21764 0.22349 0.22904 0.23233 0.23595 0.23923 0.24170 0.24882 0.25320 0.25394 0.25831 0.26109 0.26655 0.27452 0.28435 0.28516 0.28925 0.29044 0.29721 0.30384 0.30850 0.30922 0.31187 0.31472 0.32462 0.32879 0.33086 0.33557 0.34056 0.34311 0.34620 0.35000 0.35197 0.35990 0.36390 0.36622 0.36985 0.37511 0.38018 0.38501 0.38831 0.39009 0.39337 0.39856 0.40188 0.40443 0.40684 0.41236 0.42660 0.43043 0.43176 0.44107 0.44417 0.44947 0.45126 0.45743 0.46667 0.47684 0.48024 0.48174 0.49834 0.49942 0.50369 0.50915 0.51497 0.51937 0.53211 0.54342 0.55681 0.56543 0.58087 0.58861 0.59365 0.60154 0.61856 0.62112 0.62393 0.62795 0.63706 0.64340 0.64531 0.65141 0.69938 0.70797 0.72478 0.73115 0.75046 0.77224 0.78312 0.79048 0.80396 0.81185 0.83182 0.84329 0.85774 0.86918 0.87417 0.88245 0.88505 0.88880 0.89676 0.90753 0.91515 0.92345 0.93273 0.94093 0.94717 0.95311 0.95677 0.95930 0.96509 0.98233 0.99003 1.01005 1.01388 1.02462 1.03306 1.03599 1.04066 1.05199 1.06378 1.08177 1.08983 1.09609 1.10338 1.10998 1.11892 1.12365 1.15122 1.15441 1.16632 1.17525 1.19094 1.19444 1.20131 1.20961 1.21634 1.23726 1.24783 1.26040 1.29052 1.30437 1.31176 1.34418 1.36987 1.41983 1.42480 1.44055 1.47240 1.49038 1.51138 1.61602 1.66516 1.74369 1.83868 1.91614 22.27828 22.33827 22.46352 22.49893 22.51673 22.53656 22.54548 22.55600 22.56381 22.57948 22.58851 22.60079 22.62820 22.65451 22.67086 22.67684 22.67876 22.68489 22.68755 22.70266 22.74044 22.75630 22.79472 31.55226 41.54047 41.54196 41.57738 52.97759 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 F O O O 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 -0.197939 -0.254801 -0.251421 -0.227109 -0.077196 0.222617 -0.493948 -0.470672 -0.159859 -0.390097 -0.409182 0.274891 0.179974 -0.341034 -0.417408 -0.448583 -0.371736 -0.256962 -0.210292 -0.505465 -0.501647 0.118848 0.293967 -0.309772 -0.320276 -0.387124 -0.371894 0.331763 0.225202 0.226174 0.198026 0.239695 0.224253 0.229994 0.177190 0.208407 0.211823 0.193726 0.195784 0.236231 0.235875 0.219961 0.246153 0.223428 0.226345 0.271428 0.225158 0.244506 0.202362 0.232398 0.254424 0.284090 0.258616 0.261109 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 F O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.197939 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