Gaussian 09 GINC-KIMIK2030 CBGUSER 000037009 EM64L-G09RevD.01 4-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 336.25829999999974 0 1 AuxInfo=1/0/N:16,27,25,26,20,22,9,10,23,24,6,18,19,8,11,12,17,21,5,13,15,14,7,3,4,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,18.3,20.3,21.3,22.3,26.1/rA:55OO1NNCCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1;s5;s6;s9;s3s10;s1s8;s7;s2s4s7;s4s13;s7;s4;s13;s15;s18;s17;s19s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s16;s16;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20875.inp" -scrdir="/scratch/" chk=000037009.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037009 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 R58 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 7 12 14 5 11 37 14 15 17 6 8 28 9 29 30 13 14 16 12 31 32 10 33 34 11 35 36 38 39 40 41 15 18 19 42 43 44 21 45 46 20 47 22 48 22 49 23 24 50 25 51 26 52 27 53 27 54 55 1.4145 1.4237 1.2227 1.4684 1.4629 1.0197 1.4025 1.4015 1.4437 1.5348 1.5278 1.0985 1.5262 1.0977 1.0944 1.5017 1.542 1.5218 1.521 1.0983 1.0983 1.5248 1.0971 1.0956 1.5267 1.0975 1.0958 1.0969 1.0954 1.0941 1.0902 1.3957 1.3847 1.3843 1.0961 1.0956 1.0959 1.5013 1.0963 1.0979 1.3972 1.0845 1.3966 1.082 1.405 1.0867 1.39 1.3901 1.0868 1.3949 1.0839 1.3947 1.0863 1.3948 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A105 A106 7 5 5 11 14 14 15 3 3 3 6 6 8 5 5 5 9 9 29 1 1 1 13 13 14 5 5 5 12 12 31 6 6 6 10 10 33 9 9 9 11 11 35 3 3 3 10 10 38 1 1 1 8 8 40 7 7 15 2 2 4 4 4 13 7 7 7 42 42 43 4 4 4 21 21 45 13 13 20 15 15 22 18 18 22 17 17 23 19 19 20 21 21 25 21 21 26 23 23 27 24 24 27 25 25 26 1 3 3 3 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 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 12 11 37 37 15 17 17 6 8 28 8 28 28 9 29 30 29 30 30 13 14 16 14 16 16 12 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 10 38 39 38 39 39 8 40 41 40 41 41 15 18 18 4 7 7 13 19 19 42 43 44 43 44 44 21 45 46 45 46 46 20 47 47 22 48 48 22 49 49 23 24 24 20 50 50 25 51 51 26 52 52 27 53 53 27 54 54 26 55 55 111.7954 111.6528 109.5883 109.2427 111.3651 124.3175 124.3173 110.7689 109.0818 108.7045 110.532 109.1609 108.5419 111.2231 110.3767 111.5094 109.388 106.9282 107.2703 109.9157 108.3431 110.8917 102.6135 113.4394 111.2528 111.8334 110.9297 110.3683 109.3833 108.6035 105.5027 110.549 109.4936 110.0896 109.4843 110.0591 107.097 111.2419 109.3972 109.7444 109.5793 109.8185 106.9614 111.4884 110.0922 108.8345 110.2568 109.0771 106.9686 108.8563 112.3406 109.8695 107.0525 108.762 109.857 109.6604 129.6062 120.7332 127.9856 125.0342 106.9732 109.3872 128.8016 121.8112 110.6448 111.88 111.1469 107.9848 106.613 108.3676 111.9805 110.3928 108.1441 111.3503 109.1173 105.5957 118.2387 121.2657 120.4955 117.7324 122.8259 119.4198 120.7326 119.718 119.5494 119.6568 119.652 120.6911 120.7517 119.7302 119.5172 119.6509 121.7142 118.6213 119.6572 121.0807 119.2621 120.0047 120.0121 119.9827 119.9999 120.0131 119.987 119.9962 120.0028 120.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 12 12 12 7 7 7 11 11 11 37 37 37 5 5 5 37 37 37 15 15 17 17 14 14 17 17 14 14 14 15 15 15 3 3 3 8 8 8 28 28 28 3 3 3 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 1 1 14 14 16 16 1 1 13 13 16 16 1 1 1 13 13 13 14 14 14 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 7 7 18 18 7 7 15 15 4 4 13 13 4 4 45 45 46 46 13 13 47 47 15 15 48 48 18 18 49 49 17 17 24 24 17 17 23 23 21 21 51 51 21 21 52 52 23 23 53 53 24 24 54 54 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 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 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 7 12 12 12 5 5 5 5 5 5 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 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 27 27 27 27 13 14 16 8 40 41 6 8 28 6 8 28 10 38 39 10 38 39 2 7 2 7 13 19 13 19 21 45 46 21 45 46 9 29 30 9 29 30 9 29 30 12 31 32 12 31 32 12 31 32 10 33 34 10 33 34 10 33 34 15 18 15 18 15 18 2 4 2 4 2 4 42 43 44 42 43 44 42 43 44 1 40 41 1 40 41 1 40 41 11 35 36 11 35 36 11 35 36 3 38 39 3 38 39 3 38 39 4 19 4 19 20 47 20 47 22 48 22 48 23 24 23 24 23 24 22 49 22 49 20 50 20 50 19 50 19 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 -59.9978 51.3988 173.764 -179.1516 -60.7678 61.848 -58.8029 179.3196 61.1314 -179.9774 58.1451 -60.0431 58.8266 -63.8712 179.1852 -179.7984 57.5038 -59.4397 -178.8582 0.2063 1.1249 -179.8105 -0.1049 179.8396 179.9119 -0.1436 -89.9944 145.3314 30.2657 89.9867 -34.6876 -149.7533 55.7316 -65.8781 174.9923 176.7551 55.1455 -63.9842 -63.9293 174.461 55.3314 -176.049 61.5379 -55.0291 61.9303 -60.4827 -177.0497 -57.7588 179.8281 63.2611 -52.5037 68.1981 -174.3154 69.6805 -169.6177 -52.1312 -174.4646 -53.7628 63.7237 115.2536 -64.6001 0.1613 -179.6924 -119.9628 60.1835 62.6541 -116.4454 178.8819 -0.2177 -59.4906 121.4099 -58.0286 -178.4843 60.2216 177.7157 57.26 -64.0341 62.6278 -57.8279 -179.122 -179.3812 58.9576 -59.6903 -56.0891 -177.7502 63.6018 58.5809 -63.0802 178.2718 52.1299 -69.0711 173.8653 -68.5775 170.2216 53.158 173.9595 52.7585 -64.3051 -55.3446 67.2589 -175.5605 65.7497 -171.6468 -54.4662 -177.0369 -54.4334 62.7472 -0.0472 -179.9963 179.8216 -0.1275 179.9702 0.0508 0.1305 -179.7889 -179.8971 1.8144 0.0413 -178.2472 -90.0154 89.9976 34.1258 -145.8612 150.2934 -29.6937 -0.0542 179.9028 179.8658 -0.1772 0.0357 -179.628 178.3846 -1.2791 -0.0291 179.6352 -179.9862 -0.3219 -179.9757 -1.3393 0.0112 178.6476 179.9824 -0.0011 -0.0044 -179.988 -0.0147 179.7307 -178.6932 1.0521 0.0011 179.9716 179.985 -0.0445 0.0115 179.9848 -179.734 0.2394 -0.0047 -179.978 -179.9752 0.0515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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= 20988 LenP2D= 64350. 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 30 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00272 0.00388 0.00472 0.00558 0.00653 0.00686 0.00730 0.00845 0.01128 0.01160 0.01448 0.01511 0.01597 0.01706 0.01819 0.01963 0.02062 0.02093 0.02100 0.02130 0.02151 0.02157 0.02168 0.02189 0.02195 0.02207 0.02210 0.02214 0.02261 0.02299 0.02384 0.02882 0.03098 0.03579 0.04024 0.04178 0.04618 0.04706 0.04906 0.04939 0.05163 0.05270 0.05536 0.05660 0.05696 0.05845 0.05946 0.06203 0.06301 0.06499 0.06545 0.06703 0.06979 0.07935 0.08080 0.08159 0.08445 0.08547 0.08814 0.08949 0.09150 0.10270 0.10988 0.11941 0.12152 0.12268 0.13191 0.13358 0.13717 0.13933 0.15753 0.15860 0.15965 0.15992 0.15997 0.15999 0.16000 0.16001 0.16005 0.16012 0.16046 0.16139 0.16289 0.17689 0.20291 0.20579 0.21096 0.21871 0.21958 0.22007 0.22379 0.22580 0.22635 0.23484 0.23546 0.24588 0.24893 0.25070 0.25556 0.27499 0.27697 0.28163 0.29017 0.29290 0.29570 0.30158 0.30567 0.30746 0.31297 0.32681 0.32998 0.33842 0.33881 0.33904 0.33959 0.33991 0.34020 0.34047 0.34112 0.34135 0.34150 0.34175 0.34194 0.34224 0.34235 0.34330 0.34368 0.34502 0.34783 0.35179 0.35204 0.35266 0.35270 0.35276 0.35335 0.35430 0.35514 0.35529 0.35899 0.38057 0.40048 0.41359 0.42279 0.42355 0.42778 0.43013 0.43815 0.44276 0.45467 0.46048 0.46120 0.46633 0.46949 0.47134 0.47483 0.47679 0.49270 0.91437 RFO step: Lambda=-1.25404323D-08. 1 2 0.00144705 0.00000047 0.00000018 0.00000003 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 R58 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 A105 A106 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 D157 D158 D159 D160 D161 2.78667 2.79133 2.37705 2.80436 2.79737 1.94505 2.65774 2.69380 2.77660 2.92693 2.92011 2.12638 2.92484 2.09393 2.09309 2.88337 2.97099 2.90314 2.89427 2.08931 2.09606 2.92286 2.09906 2.09152 2.91640 2.09203 2.09245 2.11903 2.08968 2.10160 2.09571 2.68243 2.64732 2.65765 2.08386 2.08518 2.08514 2.88793 2.09200 2.09275 2.68430 2.07009 2.68076 2.06714 2.67387 2.06934 2.67527 2.67863 2.07071 2.67229 2.07452 2.66706 2.07190 2.67061 2.07077 2.67441 2.07121 2.07043 2.00296 1.98937 1.94649 1.96092 1.94123 2.14664 2.19529 1.89428 1.89869 1.93832 1.97392 1.87230 1.88687 1.94246 1.88675 1.91910 1.91612 1.91741 1.88073 1.98593 1.95335 1.82668 1.78227 1.99763 1.92154 1.97183 1.90763 1.90886 1.92450 1.87734 1.87076 1.93629 1.90447 1.92446 1.90275 1.92970 1.86449 1.92172 1.91467 1.93056 1.89715 1.91589 1.88315 1.91310 1.96146 1.89596 1.89097 1.92523 1.87695 1.86453 1.90681 1.91759 1.92470 1.94755 1.90218 1.91022 2.27496 2.09801 2.18422 2.22008 1.87886 1.91197 2.24354 2.12767 1.90313 1.94085 1.90746 1.90631 1.90536 1.90044 1.98970 1.90887 1.83498 1.92056 1.92349 1.88180 2.07515 2.09999 2.10802 2.04955 2.12572 2.10769 2.09908 2.09371 2.09039 2.10054 2.10489 2.07738 2.11686 2.07920 2.08710 2.10511 2.08827 2.08980 2.10298 2.08601 2.09419 2.09524 2.09268 2.09526 2.09807 2.09154 2.09358 2.08758 2.09772 2.09788 -1.08778 0.92154 3.00225 3.04708 -1.15418 0.93176 -1.04593 3.08280 1.00816 2.99400 0.83954 -1.23510 1.06610 -1.03766 -3.11233 -2.98118 1.19824 -0.87643 -3.13387 0.01558 0.01402 -3.11972 -0.00422 3.13998 3.13086 -0.00812 -1.97004 2.15500 0.13845 1.17878 -0.97936 -2.99591 0.96210 -1.14347 3.09083 3.07069 0.96512 -1.08376 -1.13360 3.04402 0.99513 -3.07170 1.06179 -0.98135 1.10540 -1.04430 -3.08744 -0.96507 -3.11477 1.12528 -0.94335 1.15331 -3.08718 1.14486 -3.04166 -0.99897 -3.07305 -0.97640 1.06630 2.12569 -1.01864 0.01755 -3.12679 -2.05812 1.08073 0.99928 -2.15038 3.12988 -0.01978 -1.02459 2.10893 -1.09362 3.08650 0.98790 3.00377 0.90071 -1.19789 1.00840 -1.09466 3.08993 2.93567 0.86536 -1.25133 -1.20720 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0.00017 0.00011 0.00009 0.00015 0.00010 0.00007 0.00013 0.00008 0.00005 0.00013 -0.00006 0.00015 -0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00016 -0.00013 0.00006 0.00008 0.00081 0.00073 0.00072 0.00064 0.00077 0.00069 0.00004 0.00003 0.00003 0.00002 -0.00004 -0.00003 -0.00007 -0.00006 -0.00001 -0.00002 0.00001 0.00000 -0.00015 -0.00009 -0.00007 -0.00001 0.00017 0.00033 0.00009 0.00025 -0.00002 -0.00005 -0.00008 -0.00011 -0.00002 -0.00008 -0.00017 -0.00024 0.00010 0.00003 0.00013 0.00006 -0.00008 -0.00001 -0.00001 0.00005 2.78677 2.79128 2.37707 2.80432 2.79735 1.94503 2.65772 2.69380 2.77664 2.92692 2.92008 2.12641 2.92482 2.09393 2.09308 2.88338 2.97102 2.90305 2.89423 2.08932 2.09607 2.92287 2.09907 2.09152 2.91642 2.09204 2.09245 2.11904 2.08968 2.10157 2.09575 2.68242 2.64732 2.65764 2.08386 2.08519 2.08514 2.88795 2.09199 2.09275 2.68430 2.07009 2.68076 2.06714 2.67387 2.06934 2.67523 2.67865 2.07071 2.67232 2.07453 2.66703 2.07189 2.67059 2.07077 2.67444 2.07121 2.07043 2.00295 1.98936 1.94655 1.96099 1.94124 2.14667 2.19526 1.89425 1.89876 1.93834 1.97390 1.87228 1.88685 1.94240 1.88676 1.91909 1.91610 1.91745 1.88078 1.98578 1.95333 1.82668 1.78226 1.99772 1.92164 1.97172 1.90766 1.90885 1.92454 1.87738 1.87076 1.93629 1.90448 1.92446 1.90275 1.92972 1.86447 1.92175 1.91467 1.93057 1.89710 1.91590 1.88316 1.91314 1.96142 1.89600 1.89093 1.92524 1.87694 1.86460 1.90687 1.91759 1.92463 1.94754 1.90213 1.91022 2.27495 2.09801 2.18422 2.22008 1.87886 1.91197 2.24353 2.12768 1.90316 1.94086 1.90747 1.90629 1.90534 1.90043 1.98967 1.90880 1.83503 1.92058 1.92350 1.88182 2.07514 2.10000 2.10801 2.04955 2.12572 2.10770 2.09908 2.09371 2.09039 2.10061 2.10482 2.07738 2.11686 2.07920 2.08710 2.10512 2.08827 2.08980 2.10299 2.08603 2.09416 2.09523 2.09267 2.09528 2.09806 2.09156 2.09356 2.08759 2.09775 2.09785 -1.08805 0.92114 3.00196 3.04778 -1.15349 0.93243 -1.04605 3.08267 1.00800 2.99375 0.83928 -1.23539 1.06603 -1.03769 -3.11234 -2.98113 1.19835 -0.87631 -3.13370 0.01564 0.01354 -3.12030 -0.00434 3.14006 3.13141 -0.00738 -1.96941 2.15567 0.13910 1.17868 -0.97942 -2.99599 0.96230 -1.14321 3.09103 3.07096 0.96545 -1.08349 -1.13338 3.04429 0.99535 -3.07165 1.06184 -0.98131 1.10544 -1.04426 -3.08741 -0.96497 -3.11467 1.12537 -0.94345 1.15322 -3.08729 1.14472 -3.04180 -0.99913 -3.07312 -0.97646 1.06621 2.12549 -1.01887 0.01747 -3.12690 -2.05837 1.08045 0.99938 -2.15017 3.12979 -0.01976 -1.02453 2.10910 -1.09383 3.08629 0.98769 3.00370 0.90063 -1.19797 1.00822 -1.09486 3.08974 2.93560 0.86523 -1.25135 -1.20727 3.00554 0.88896 0.82727 -1.24311 2.92350 0.94100 -1.14611 3.06170 -1.15669 3.03938 0.96401 3.08181 0.99470 -1.08068 -0.97891 1.16710 -3.06587 1.11885 -3.01833 -0.96812 -3.10832 -0.96231 1.08790 -0.00935 3.12965 3.13469 -0.00949 -3.12942 0.02084 0.00915 -3.12378 3.14107 -0.02284 0.00259 3.12186 -2.33385 0.83725 -0.18213 2.98898 1.89093 -1.22115 -0.00232 -3.14088 3.13056 -0.00800 0.00437 3.13844 -3.11514 0.01892 -0.00456 -3.13859 3.13401 -0.00002 -3.11040 0.02748 0.00214 3.14002 3.11407 -0.02248 0.00160 -3.13495 -0.00472 3.14102 3.14059 0.00315 -0.00277 -3.14097 3.13376 -0.00445 0.00353 -3.13785 3.14097 -0.00042 0.00019 3.14157 3.13839 -0.00342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.006141 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.634710e-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 R58 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 7 12 14 5 11 37 14 15 17 6 8 28 9 29 30 13 14 16 12 31 32 10 33 34 11 35 36 38 39 40 41 15 18 19 42 43 44 21 45 46 20 47 22 48 22 49 23 24 50 25 51 26 52 27 53 27 54 55 1.4746 1.4771 1.2579 1.484 1.4803 1.0293 1.4064 1.4255 1.4693 1.5489 1.5453 1.1252 1.5478 1.1081 1.1076 1.5258 1.5722 1.5363 1.5316 1.1056 1.1092 1.5467 1.1108 1.1068 1.5433 1.1071 1.1073 1.1213 1.1058 1.1121 1.109 1.4195 1.4009 1.4064 1.1027 1.1034 1.1034 1.5282 1.107 1.1074 1.4205 1.0954 1.4186 1.0939 1.415 1.095 1.4157 1.4175 1.0958 1.4141 1.0978 1.4113 1.0964 1.4132 1.0958 1.4152 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A105 A106 7 5 5 11 14 14 15 3 3 3 6 6 8 5 5 5 9 9 29 1 1 1 13 13 14 5 5 5 12 12 31 6 6 6 10 10 33 9 9 9 11 11 35 3 3 3 10 10 38 1 1 1 8 8 40 7 7 15 2 2 4 4 4 13 7 7 7 42 42 43 4 4 4 21 21 45 13 13 20 15 15 22 18 18 22 17 17 23 19 19 20 21 21 25 21 21 26 23 23 27 24 24 27 25 25 26 1 3 3 3 4 4 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 15 15 15 16 16 16 16 16 16 17 17 17 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 12 11 37 37 15 17 17 6 8 28 8 28 28 9 29 30 29 30 30 13 14 16 14 16 16 12 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 10 38 39 38 39 39 8 40 41 40 41 41 15 18 18 4 7 7 13 19 19 42 43 44 43 44 44 21 45 46 45 46 46 20 47 47 22 48 48 22 49 49 23 24 24 20 50 50 25 51 51 26 52 52 27 53 53 27 54 54 26 55 55 114.7613 113.9825 111.5256 112.3527 111.2244 122.9933 125.7811 108.5342 108.7866 111.0577 113.0973 107.2751 108.1095 111.2947 108.1028 109.9563 109.7857 109.8597 107.758 113.7852 111.9188 104.6613 102.1165 114.4556 110.0962 112.9773 109.2994 109.3696 110.2657 107.5634 107.1864 110.9413 109.1182 110.2635 109.0193 110.5637 106.8275 110.1064 109.7024 110.613 108.6985 109.7725 107.8967 109.6127 112.3837 108.6306 108.3446 110.3076 107.5412 106.8296 109.2521 109.8696 110.2773 111.5862 108.9869 109.4473 130.3454 120.2071 125.1463 127.2013 107.6507 109.5479 128.5452 121.9067 109.0415 111.2026 109.2893 109.2234 109.1689 108.8874 114.0012 109.3701 105.1368 110.0401 110.2079 107.8193 118.8972 120.3204 120.7805 117.4307 121.7948 120.7619 120.2684 119.9608 119.7706 120.3521 120.6014 119.0252 121.2872 119.1293 119.5821 120.614 119.6492 119.7365 120.4919 119.5196 119.988 120.0483 119.9015 120.0498 120.2104 119.8362 119.9531 119.6098 120.1907 120.1995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D156 D157 D158 D159 D160 12 12 12 7 7 7 11 11 11 37 37 37 5 5 5 37 37 37 15 15 17 17 14 14 17 17 14 14 14 15 15 15 3 3 3 8 8 8 28 28 28 3 3 3 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 1 1 14 14 16 16 1 1 13 13 16 16 1 1 1 13 13 13 14 14 14 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 9 9 9 35 35 35 36 36 36 7 7 18 18 7 7 15 15 4 4 13 13 4 4 45 45 46 46 13 13 47 47 15 15 48 48 18 18 49 49 17 17 24 24 17 17 23 23 21 21 51 51 21 21 52 52 23 23 53 53 24 24 54 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 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 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 7 12 12 12 5 5 5 5 5 5 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 22 22 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 27 27 27 13 14 16 8 40 41 6 8 28 6 8 28 10 38 39 10 38 39 2 7 2 7 13 19 13 19 21 45 46 21 45 46 9 29 30 9 29 30 9 29 30 12 31 32 12 31 32 12 31 32 10 33 34 10 33 34 10 33 34 15 18 15 18 15 18 2 4 2 4 2 4 42 43 44 42 43 44 42 43 44 1 40 41 1 40 41 1 40 41 11 35 36 11 35 36 11 35 36 3 38 39 3 38 39 3 38 39 4 19 4 19 20 47 20 47 22 48 22 48 23 24 23 24 23 24 22 49 22 49 20 50 20 50 19 50 19 50 25 51 25 51 26 52 26 52 27 53 27 53 27 54 27 54 26 55 26 55 25 55 25 -62.3254 52.8001 172.0164 174.5848 -66.1295 53.386 -59.9272 176.6315 57.7635 171.5435 48.1022 -70.7658 61.0831 -59.4538 -178.3235 -170.8092 68.6539 -50.2158 -179.5574 0.8928 0.8033 -178.7465 -0.242 179.9075 179.3851 -0.4653 -112.8751 123.4723 7.9325 67.5393 -56.1132 -171.6531 55.1242 -65.5161 177.0915 175.9377 55.2973 -62.095 -64.9504 174.4092 57.0169 -175.9954 60.8359 -56.227 63.3345 -59.8342 -176.8971 -55.2947 -178.4633 64.4737 -54.0497 66.0799 -176.8823 65.5959 -174.2745 -57.2367 -176.073 -55.9434 61.0944 121.7932 -58.364 1.0056 -179.1516 -117.9217 61.9211 57.2545 -123.2076 179.3291 -1.133 -58.7048 120.833 -62.6598 176.8434 56.6027 172.1036 51.6069 -68.6339 57.7773 -62.7194 177.0399 168.2013 49.5815 -71.6961 -69.1673 172.2129 50.9353 47.4 -71.2197 167.5026 53.9199 -65.6652 175.425 -66.2685 174.1463 55.2366 176.5788 56.9937 -61.9161 -56.0968 66.8636 -175.6667 64.0966 -172.943 -55.4733 -178.1013 -55.1409 62.3288 -0.5431 179.3191 179.5955 -0.5423 -179.3031 1.1933 0.5254 -178.9782 179.9791 -1.3013 0.1451 178.8648 -133.7662 47.9291 -10.4766 171.2187 108.2982 -70.0065 -0.1353 -179.9607 179.366 -0.4595 0.253 179.821 -178.4806 1.0874 -0.2608 -179.8269 179.5649 -0.0011 -178.2043 1.5794 0.1269 179.9106 178.4131 -1.3068 0.0861 -179.6337 -0.2693 179.97 179.9472 0.1866 -0.1573 -179.9597 179.5612 -0.2411 0.1967 -179.7874 179.9569 -0.0271 0.015 179.9991 179.8171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 AuxInfo=1/0/N:16,27,25,26,20,22,9,10,23,24,6,18,19,8,11,12,17,21,5,13,15,14,7,3,4,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,18.3,20.3,21.3,22.3,26.1/rA:55OO1NNCCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1;s5;s6;s9;s3s10;s1s8;s7;s2s4s7;s4s13;s7;s4;s13;s15;s18;s17;s19s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s16;s16;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2212314 0.1547686 0.1262264 -9.96383 -9.95011 -9.94421 -9.92300 -9.91659 -9.91226 -9.91188 -9.91127 -9.90901 -9.90867 -9.90799 -9.90778 -9.90726 -9.90644 -9.90457 -9.90442 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0.03805 0.01230 0.00403 -0.00971 0.00826 -0.00176 -0.00239 0.02728 -0.01367 0.00724 -0.00767 -0.01654 0.00172 0.00773 -0.03089 -0.03066 -0.01488 -0.00717 0.02504 -0.00485 0.06515 -0.07869 0.03872 -0.05451 0.07516 -0.03103 -0.00845 0.01688 -0.03603 0.00647 -0.01143 -0.00964 -0.03990 -0.03122 -0.03828 -0.01374 0.06613 -0.01948 0.02032 -0.04705 -0.01825 -0.00381 -0.00446 0.01408 0.02456 0.03494 0.02642 0.02784 0.03926 -0.02936 -0.01868 -0.02213 0.04279 0.02055 -0.08810 0.03752 -0.03897 -0.00130 -0.04304 0.03595 0.01896 0.01061 -0.01897 -0.03921 0.00064 0.04268 -0.00311 -0.00769 0.02392 -0.01351 0.00099 0.01408 -0.00443 -0.01565 -0.00158 0.04141 -0.00684 -0.06363 -0.03543 -0.01543 -0.00043 0.01289 0.00204 -0.01017 -0.01893 0.00900 -0.04513 0.02628 -0.01977 -0.04093 -0.01133 0.01689 0.01198 -0.07792 0.09060 0.00005 0.05061 0.04260 0.04411 0.06921 0.05663 0.00934 0.04601 -0.05261 -0.00717 -0.07462 -0.03551 -0.00267 0.01430 0.03585 -0.02513 0.03139 -0.00651 0.00363 0.02299 -0.02244 0.06941 0.00874 0.02524 0.09223 0.15657 0.05650 -0.08428 -0.00428 0.00340 0.01648 -0.00180 -0.05626 0.08868 -0.04719 0.15102 0.06261 0.06469 -0.02451 -0.05722 -0.04600 0.06951 -0.07260 -0.31078 -0.32691 0.10080 -0.38186 0.16743 0.39313 -0.13506 -0.04106 0.47513 0.13430 0.01943 -0.40884 0.27452 0.13005 -0.03504 -0.07323 0.12599 -0.42432 -0.05873 0.04955 -0.17456 -0.57249 0.23231 0.29954 -0.18478 0.32704 0.08241 0.04179 0.09546 0.03205 0.12279 -0.07692 0.64091 0.06131 -0.18124 -0.00906 0.00702 0.01983 -0.00911 0.00116 -0.00383 0.00810 0.00686 0.00455 -0.00381 -0.00034 -0.00053 0.00838 0.00127 -0.00113 -0.00025 -0.00016 0.00034 0.00011 -0.00066 0.00160 0.00123 -0.00029 0.01280 0.00020 0.00011 -0.00208 0.00007 0.00001 -0.00008 0.00000 -0.00015 0.00008 0.00000 -0.00002 0.00003 0.00090 -0.00002 -0.00080 -0.00010 -0.00005 -0.00027 0.00000 0.00245 -0.00138 0.00210 0.00129 -0.00009 -0.00002 -0.00038 0.00011 0.00010 0.00064 0.00014 0.00003 -0.00014 -0.00162 0.00265 -0.00207 -0.00068 -0.00629 -0.00396 -0.00041 0.00005 -0.00047 0.00261 0.00173 -0.00240 -0.00334 0.00735 -0.00289 0.00547 -0.00064 0.00327 0.00283 -0.00126 -0.00712 0.00397 -0.00748 0.00564 0.01634 0.01722 0.05005 0.00529 -0.01966 0.02912 -0.05177 0.00761 0.01054 -0.02452 0.01123 0.00061 0.02933 -0.05919 0.03071 -0.01820 0.07115 -0.01313 0.00262 0.03095 -0.05882 0.04279 0.02651 -0.04812 0.00069 0.01099 0.03145 -0.00754 -0.03506 0.04131 -0.14345 -0.02445 0.00531 -0.01220 -0.01212 -0.00845 0.03123 -0.00344 0.00295 0.00363 0.00238 0.00132 -0.00252 -0.00059 -0.00848 -0.00671 0.00087 -0.00357 0.00178 0.00199 0.00554 -0.01941 -0.27637 0.17925 0.06153 0.13357 0.18765 0.27978 0.22532 0.20222 0.28049 -0.15599 -0.01240 0.29243 -0.28777 -0.28936 -0.11395 -0.00442 0.28512 -0.03797 -0.37929 -0.02875 0.18372 0.62165 -0.07695 -0.08863 -0.13054 0.17434 0.11870 0.19915 -0.00913 -0.13840 0.07435 -0.07092 -0.10467 -0.06145 0.25135 -0.20651 -0.13503 -0.19585 -0.03413 0.19634 -0.07702 0.63140 -0.53128 0.29032 -0.29093 0.71257 -0.13979 -0.26549 -0.06272 -0.32659 -0.06037 0.21836 0.27496 -0.03648 -0.25593 0.00394 0.25914 0.13420 -0.10142 0.05825 -0.13688 -0.27759 -0.26138 0.12647 0.11740 0.12104 0.05424 0.26443 0.16962 0.01301 0.18739 -0.61258 -1.61309 1.48751 0.28768 -1.65553 0.79814 -0.30427 0.07375 -0.43591 0.54938 0.36092 0.01634 -0.21427 -0.48616 0.04390 0.58408 -0.03716 -0.19972 0.24660 -0.07338 -0.19839 -0.10786 0.14256 -0.15094 -0.08678 0.01628 0.06693 -0.22805 -0.20253 -0.24829 -0.15403 0.04974 -0.28421 0.13207 0.34065 -0.25200 -0.45183 0.30264 -0.63878 -0.88539 0.44885 0.11659 0.39296 -1.58100 1.85796 -1.47028 1.77021 1.10002 0.28223 -0.48084 0.26338 0.35415 0.80322 0.01881 -0.15383 -0.72491 -0.48964 0.04939 -0.07023 0.54533 -0.13509 0.17305 -0.16479 0.15730 0.16999 0.05949 0.22608 -0.01108 -0.18198 -0.18094 -0.54909 -0.61351 0.09384 0.06737 -0.16808 -0.59950 0.01499 -0.02437 -0.04667 -0.16242 -0.07438 0.16154 0.14907 0.24678 0.42765 0.77558 -0.44594 -0.12770 0.93970 0.76969 -0.21207 0.99955 -0.60216 -1.00145 0.31259 0.17197 -1.17017 -0.33465 0.14089 1.11774 -0.85925 -0.49743 -0.00070 0.23371 -0.31350 1.62653 0.25683 -0.31751 0.75290 2.03027 -1.03801 -1.25967 0.59721 -1.05185 -0.40604 -0.36285 -0.64120 -0.28407 -0.51493 -0.06469 -2.07357 -0.22363 0.61481 0.05585 0.00040 -0.08875 0.04721 -0.00789 0.03603 -0.08153 -0.06934 -0.04882 0.04365 0.00433 0.00094 -0.06586 -0.01269 0.01537 0.05545 0.00496 -0.01084 0.00831 0.01126 -0.01010 -0.01564 0.00317 -0.03509 0.00533 -0.00612 0.00947 0.00454 0.00499 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 -0.3097 -2.3413 -3.1542 3.9403 -151.3480 -160.3812 -159.8171 -7.0371 7.8759 -0.7086 5.8341 -3.1991 -2.6350 -7.0371 7.8759 -0.7086 -24.6261 -5.9411 -44.8628 -38.0390 -33.6648 14.2443 -0.6667 -9.6710 -13.0129 -3.2852 -6844.9095 -4384.0750 -2195.4473 -55.2629 26.1541 -193.8383 -63.4523 173.4121 -12.1370 -1816.8194 -1443.3549 -995.6763 29.7041 11.6763 -18.0181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:16,27,25,26,20,22,9,10,23,24,6,18,19,8,11,12,17,21,5,13,15,14,7,3,4,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,18.3,20.3,21.3,22.3,26.1/rA:55OO1NNCCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1;s5;s6;s9;s3s10;s1s8;s7;s2s4s7;s4s13;s7;s4;s13;s15;s18;s17;s19s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s16;s16;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2081816 0.1330014 0.1025328 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= 321 321 321 321 321 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 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 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 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 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= 20307 LenP2D= 61702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.80D-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= 315 315 315 315 315 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1151.11637846721 -1151.12840942820 -0.012030960993 -1151.46211393594 -0.333704507732 -1151.36831524375 0.093798692187 -1151.61999613181 -0.251680888061 -1151.64366588019 -0.023669748376 -1151.64487441366 -0.001208533475 -1151.64504672653 -0.000172312865 -1151.64505952045 -0.000012793923 -1151.64493179365 0.000127726795 -1151.64493896675 -0.000007173091 -1151.64493462004 0.000004346702 -1151.64494107668 -0.000006456637 -1151.64494137346 -0.000000296782 -1151.64494138045 -0.000000006991 -1151.64494138075 -0.000000000296 -1151.64494138074 0.000000000011 -1151.64494138077 -0.000000000032 -1151.64494138 18 1.147655115183e+03 -7.803462450647e+03 2.942867271159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21855021e-01 -9.21118847e-01 -1.24094015e+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 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 0.010305751 0.030753390 0.024842946 0.006573458 -0.023825490 0.043655448 0.000948417 0.009541684 -0.006749910 -0.006820789 -0.001429932 0.008903888 -0.010395467 0.011775179 -0.002691841 0.004087950 -0.005784893 -0.003981978 -0.021875989 -0.004080024 -0.007757196 -0.004313772 0.005764936 0.004921994 0.002236736 0.000578079 -0.002279032 0.003637070 -0.000686415 -0.002230773 0.008926081 0.005325972 -0.001286524 0.029457304 0.001370750 -0.003634443 -0.008493614 0.008227779 -0.000280159 -0.014692801 0.009914303 -0.033532580 0.000743916 -0.001539078 0.002618621 0.002479743 0.005956100 0.007218236 -0.006249215 -0.011678398 0.009319772 0.000250867 0.005790851 0.004303530 -0.003795321 -0.011234718 -0.007818309 -0.001895189 0.003319774 -0.015444057 -0.017730393 0.003526999 0.000154792 -0.001964251 0.006798076 -0.008420173 0.004057062 -0.004456654 -0.012338510 0.006496198 -0.002042738 0.013312021 0.004048319 -0.001979632 -0.011485026 0.007504385 -0.001686558 0.009006624 0.012506053 -0.004808500 -0.002393901 -0.004061235 -0.016423162 0.001294890 -0.000367511 0.007388629 0.001298138 -0.008187782 -0.001983023 0.001701390 0.002594749 0.003817763 -0.004474167 0.000787722 -0.000867902 0.007551198 -0.000503582 -0.007864002 0.002012081 -0.000483091 -0.000965060 -0.007459412 0.000331949 0.006785905 -0.000491840 0.007143810 -0.003403801 -0.001174492 -0.001075566 0.005562589 0.009668583 0.002825532 -0.016248226 0.001094527 0.006065530 0.003494987 0.002749838 -0.003942290 -0.010503922 0.002768632 -0.003217437 -0.003637707 -0.010293880 0.002778477 -0.002934550 0.005109914 -0.003565295 -0.002944575 -0.002583335 0.000715682 0.004432262 -0.004653042 -0.003332907 0.001563653 -0.006010287 -0.001482475 0.001492038 0.006124200 0.001005189 0.006722452 0.002799414 0.000105550 -0.008064181 -0.001036071 -0.000583642 0.003841804 -0.004594836 -0.001024875 -0.001658512 -0.005561682 -0.006117823 0.002416513 -0.004429585 -0.004425874 0.002662471 0.004962529 0.002132726 -0.001504552 -0.006213383 0.003849868 -0.001632355 0.005082540 0.006002092 -0.002956377 -0.001175319 0.043655448 0.008643479 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1151.67384924411 -1151.67379790900 0.000051335108 -1151.67399942364 -0.000201514638 -1151.67400488230 -0.000005458659 -1151.67400360642 0.000001275882 -1151.67400954803 -0.000005941612 -1151.67400976097 -0.000000212936 -1151.67400976824 -0.000000007271 -1151.67400976853 -0.000000000296 -1151.67400976857 -0.000000000038 -1151.67400976858 -0.000000000010 -1151.67400977 11 1.145785663894e+03 -7.606202947840e+03 2.845367976440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.765722 -18.751163 -14.053745 -13.970799 -10.004766 -9.973940 -9.956085 -9.950556 -9.936564 -9.926093 -9.921564 -9.916384 -9.916053 -9.915959 -9.915395 -9.915238 -9.915094 -9.914347 -9.913758 -9.912091 -9.910965 -9.910228 -9.889201 -9.887583 -9.887338 -9.883870 -9.883795 -0.967283 -0.931029 -0.892030 -0.820848 -0.791076 -0.778926 -0.739608 -0.712773 -0.702179 -0.698433 -0.683417 -0.680722 -0.669679 -0.645806 -0.639086 -0.595204 -0.570333 -0.564538 -0.562039 -0.554681 -0.540396 -0.527951 -0.519715 -0.512081 -0.487795 -0.478521 -0.468997 -0.455444 -0.447247 -0.434880 -0.429912 -0.417478 -0.413795 -0.412171 -0.408839 -0.398397 -0.393528 -0.391795 -0.389956 -0.381694 -0.377545 -0.373322 -0.365955 -0.359823 -0.358642 -0.354347 -0.349488 -0.342664 -0.338922 -0.332278 -0.327321 -0.322677 -0.321061 -0.315270 -0.313633 -0.312514 -0.306688 -0.304422 -0.285231 -0.277237 -0.272489 -0.271529 -0.264748 -0.261518 -0.235436 -0.234632 -0.230690 -0.225598 -0.202268 -0.196770 -0.161912 -0.067038 -0.048709 -0.046197 -0.044789 -0.017478 0.056927 0.065354 0.074982 0.076934 0.085804 0.090869 0.092399 0.093204 0.100215 0.103303 0.111466 0.113650 0.116369 0.118439 0.120982 0.126928 0.128771 0.131676 0.133537 0.136334 0.140179 0.142436 0.143197 0.149371 0.156751 0.163754 0.164996 0.166971 0.171534 0.173977 0.180621 0.183447 0.183555 0.186966 0.189124 0.196014 0.199534 0.205801 0.207303 0.208467 0.212219 0.217412 0.223181 0.226761 0.232434 0.234987 0.239330 0.243649 0.245003 0.250514 0.255952 0.259001 0.264686 0.267732 0.272037 0.274304 0.279682 0.287948 0.291976 0.296847 0.297353 0.306420 0.306928 0.309776 0.319304 0.321439 0.329536 0.330630 0.335835 0.339487 0.346422 0.349750 0.354252 0.355972 0.360613 0.367119 0.368199 0.376580 0.379622 0.382549 0.384438 0.390715 0.396451 0.398412 0.405404 0.410206 0.412537 0.415543 0.420103 0.424037 0.428387 0.434413 0.435663 0.440122 0.441278 0.453736 0.459930 0.471480 0.472401 0.478642 0.485298 0.490258 0.498960 0.503219 0.507072 0.509192 0.514863 0.517785 0.525823 0.537529 0.542530 0.553257 0.569773 0.585469 0.598566 0.604742 0.609175 0.615128 0.617816 0.626853 0.644618 0.646439 0.653530 0.663282 0.688838 0.698082 0.703374 0.705781 0.712852 0.722003 0.747034 0.771596 0.790374 0.809176 0.822466 0.843605 0.844424 0.864805 0.869681 0.885756 0.896925 0.906615 0.909845 0.918255 0.932203 0.940023 0.948894 0.959502 0.964261 0.966394 0.978360 0.984188 0.989605 1.002511 1.007375 1.010921 1.015549 1.035775 1.059285 1.063062 1.076152 1.087178 1.094611 1.106419 1.111430 1.118485 1.121664 1.124917 1.137302 1.155638 1.157666 1.164392 1.172143 1.187516 1.193521 1.207184 1.214365 1.217142 1.234760 1.256241 1.284577 1.299474 1.314354 1.328692 1.351371 1.367237 1.376223 1.416412 1.429984 1.458341 1.480975 1.506834 1.570562 1.588632 1.760887 1.811505 22.297938 22.323651 22.466198 22.495744 22.522325 22.532743 22.548862 22.555494 22.586426 22.597657 22.611132 22.624392 22.629207 22.650619 22.669125 22.673770 22.678061 22.680193 22.684768 22.696144 22.715345 22.774941 22.792367 31.535984 31.547127 41.571797 41.582362 29.116941 29.116901 22.044037 22.048745 15.955132 15.957946 15.953499 15.956936 15.958259 15.955384 15.960119 15.955385 15.955006 15.951860 15.955316 15.954906 15.955488 15.955707 15.956232 15.954356 15.959224 15.956154 15.955130 15.956053 15.958364 15.957166 15.958051 2.359686 2.512357 2.090708 1.673362 1.504696 1.559784 1.524577 1.517658 1.462492 1.551726 1.615107 1.658848 1.610556 1.641465 1.548502 1.585620 1.580111 1.566154 1.415008 1.466084 1.575516 1.526315 1.406808 1.421278 1.171354 1.244929 1.166056 1.331362 1.211984 1.361078 1.277251 1.126559 1.317917 1.419863 1.320243 1.283851 1.238550 1.354741 1.135895 1.198447 1.260586 1.490501 1.073280 1.747518 1.256434 1.245792 1.264865 1.357352 1.202444 1.309826 1.193686 1.334759 1.324680 1.475537 1.367391 1.425215 1.387509 1.258298 1.209222 1.103573 1.761832 1.596398 1.525374 1.457065 1.268810 1.150149 1.439323 1.976750 2.215155 1.721651 1.639059 1.866902 1.415795 1.437259 1.469327 1.792771 1.440123 1.294052 1.560740 1.462560 1.226533 1.452157 1.525273 1.236746 1.272396 1.345061 1.269859 1.282967 1.180144 1.316645 1.206084 1.151201 1.413930 1.194059 1.219953 1.252609 1.343956 1.149422 1.234706 1.288085 1.274014 1.619134 1.350067 1.350283 1.367628 1.539807 1.585770 1.329692 1.553351 1.711234 1.413235 1.252641 1.436157 1.647207 1.255980 1.600440 1.231829 1.278492 1.304969 1.154126 1.191513 1.474215 1.409565 1.381259 1.464332 1.379522 1.539997 1.385992 1.306994 1.390410 1.473176 1.636290 1.643806 1.612719 1.373687 1.802801 1.546204 1.635057 1.681726 1.523870 1.736623 1.655531 1.610258 1.937228 1.443595 1.711841 1.762254 1.654448 1.761146 1.798631 1.807708 1.954990 1.854043 1.714393 1.753336 1.641738 1.768665 1.829035 2.180251 1.900607 1.740942 2.060928 1.987744 1.887957 2.115671 1.875401 1.998154 2.086850 2.042496 2.062105 1.958231 2.186348 2.105365 2.226831 2.066300 2.159622 1.959372 2.130388 2.468110 2.521788 2.107767 2.220193 1.922541 2.010584 2.036452 2.276578 2.083442 1.948140 2.016181 1.842454 2.434202 2.023493 2.049860 2.157957 2.861690 3.013789 2.269402 2.084630 1.974536 1.799708 2.373944 2.154999 2.424007 2.248710 2.419034 2.628692 2.271984 2.428374 2.347032 2.552590 2.403542 2.673441 2.638660 2.974069 2.850600 2.748192 2.888917 2.898509 2.920229 2.834021 2.830374 2.988782 2.972206 2.844945 2.947220 2.931676 3.001502 2.968447 2.876291 3.030529 2.915895 2.894301 2.937822 2.876601 2.990705 2.897753 2.777458 2.863030 2.665122 2.662427 2.752677 2.680624 2.620175 2.643336 2.692796 2.685600 2.656230 2.692338 2.723687 2.758579 2.731583 2.737889 2.718969 2.792439 2.816707 2.898761 2.832171 2.900799 2.970786 3.078731 3.076198 2.852442 2.954856 2.823411 2.910715 2.957886 2.978101 3.016618 3.675989 4.010088 5.239278 5.283717 57.408804 57.407220 57.411237 57.407953 57.410173 57.409646 57.408665 57.409150 57.404674 57.405272 57.401530 57.398903 57.396854 57.387012 57.401070 57.393780 57.389700 57.382524 57.387568 57.391115 57.392949 57.382699 57.387158 80.072351 80.072423 105.840960 105.842037 1.145785663894D+03 PT30964S Thu May 4 19:23:00 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 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 1.13228 0.85938 0.93765 0.92549 0.95782 1.19122 1.30485 0.12954 0.36396 0.42068 1.13245 0.85919 0.97196 0.84439 1.02479 1.29498 1.08408 0.35680 0.40221 0.21355 1.15937 0.83090 0.83498 0.79624 0.90445 1.17116 0.97417 0.06267 0.40303 0.15126 1.15913 0.83092 0.82121 0.71473 1.15223 0.97539 0.98499 0.43111 0.04217 0.03346 1.17432 0.81412 0.73021 0.54456 0.82168 0.89726 0.89043 -0.01716 0.07027 0.09536 1.17424 0.81419 0.72520 0.60365 0.89916 0.91995 0.86699 0.14862 0.20644 0.07281 1.17429 0.81369 0.73412 0.51967 0.79487 0.87830 0.90696 -0.04717 0.10617 0.00277 1.17423 0.81408 0.72295 0.64791 0.86092 0.90723 0.92115 0.08881 0.17602 0.19551 1.17425 0.81421 0.72265 0.61637 0.86552 0.90190 0.91246 0.05897 0.17052 0.20976 1.17425 0.81425 0.72692 0.58954 0.89233 0.92203 0.86680 0.13167 0.17115 0.06623 1.17428 0.81423 0.73294 0.61428 0.86037 0.90466 0.88950 0.12606 0.20702 0.13009 1.17426 0.81405 0.74027 0.63216 0.81509 0.88973 0.93803 0.00164 0.12067 0.16548 1.17423 0.81378 0.74954 0.36292 0.80906 0.92495 0.91693 0.23343 -0.15955 -0.10712 1.17446 0.81381 0.78574 0.28188 0.74445 0.91532 0.85556 0.17708 0.14899 0.09159 1.17428 0.81379 0.76537 0.29028 0.82001 0.91180 0.89265 0.18277 -0.04720 -0.09304 1.17418 0.81421 0.72594 0.70848 0.89800 0.91288 0.92895 0.19118 0.20355 0.21945 1.17417 0.81415 0.72652 0.73338 0.92798 0.77967 0.99031 0.13308 0.06961 0.30380 1.17433 0.81399 0.75193 0.54303 0.76141 0.95594 0.92456 0.21604 0.21467 0.06280 1.17425 0.81402 0.74721 0.50841 0.80781 0.94769 0.91191 0.25242 0.13459 0.04500 1.17435 0.81413 0.75174 0.52374 0.77812 0.92632 0.92519 0.24512 0.05424 0.06514 1.17434 0.81393 0.75880 0.32984 0.88490 0.79989 0.93298 -0.12863 0.16354 -0.25103 1.17438 0.81408 0.75411 0.54601 0.76131 0.91994 0.93759 0.23816 -0.03144 0.13535 1.17434 0.81399 0.75393 0.52589 0.91146 0.79416 0.93510 0.13094 0.20543 0.12752 1.17435 0.81400 0.75381 0.54497 0.90257 0.78590 0.94992 0.07480 0.19885 0.20645 1.17438 0.81410 0.75610 0.50851 0.89964 0.78270 0.94349 0.03595 0.20491 0.12620 1.17438 0.81410 0.75624 0.51103 0.90701 0.78161 0.93648 0.09179 0.20550 0.06215 1.17438 0.81413 0.75593 0.52064 0.91611 0.78822 0.92073 0.15798 0.22612 -0.03126 0.52330 0.28162 0.51547 0.26886 0.52116 0.27103 0.51365 0.25327 0.51681 0.27457 0.51850 0.28328 0.52052 0.26436 0.51615 0.27480 0.51881 0.29138 0.51502 0.23905 0.52231 0.29990 0.52172 0.26114 0.52373 0.26125 0.52570 0.24520 0.50900 0.23315 0.51204 0.25613 0.51179 0.25581 0.51692 0.24795 0.51242 0.23057 0.51939 0.21919 0.52222 0.23966 0.51971 0.24675 0.51982 0.24883 0.52299 0.25290 0.51725 0.21163 0.52068 0.24671 0.52034 0.24456 0.52030 0.24348 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 -0.222870 -0.184405 -0.288236 -0.145335 -0.021044 -0.431256 0.116334 -0.508824 -0.446600 -0.355174 -0.453424 -0.291393 0.281825 0.011120 0.289283 -0.776813 -0.652678 -0.418707 -0.343305 -0.258099 0.521447 -0.249493 -0.372755 -0.405613 -0.245986 -0.240285 -0.242982 0.195080 0.215674 0.207811 0.233074 0.208627 0.198217 0.215123 0.209058 0.189807 0.245931 0.177791 0.217135 0.215012 0.229100 0.257858 0.231823 0.232404 0.235132 0.257016 0.261423 0.238122 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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 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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 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 1.13243 0.85927 0.94618 0.93951 0.93414 1.15849 1.30486 0.16101 0.37702 0.44262 1.13252 0.85914 0.97556 0.85514 1.03243 1.28457 1.05834 0.36970 0.41313 0.23337 1.15936 0.83098 0.82974 0.79516 0.89838 1.05590 1.08760 0.07089 0.29368 0.30048 1.15919 0.83094 0.82014 0.73503 1.13802 0.96713 0.98062 0.41604 0.07910 0.09152 1.17439 0.81415 0.72967 0.55304 0.82621 0.85812 0.89098 -0.00016 0.03706 0.13009 1.17429 0.81420 0.72478 0.61536 0.87967 0.91132 0.86857 0.12366 0.19592 0.10424 1.17443 0.81370 0.73108 0.57949 0.77139 0.86006 0.89379 -0.02294 0.10644 0.00305 1.17427 0.81413 0.72285 0.65465 0.85405 0.88709 0.93132 0.08602 0.15471 0.20212 1.17430 0.81424 0.72212 0.63027 0.85447 0.88295 0.91500 0.05970 0.14757 0.22035 1.17430 0.81426 0.72627 0.60521 0.89022 0.89811 0.86783 0.14427 0.13206 0.09355 1.17435 0.81427 0.73148 0.63002 0.81822 0.90887 0.89580 0.09450 0.20560 0.15250 1.17439 0.81411 0.74178 0.63997 0.77625 0.87996 0.93296 0.01368 0.12050 0.17835 1.17429 0.81386 0.74769 0.40872 0.80963 0.90974 0.90237 0.21343 -0.16411 -0.09669 1.17455 0.81389 0.78662 0.29597 0.73688 0.89604 0.84343 0.17854 0.13846 0.07892 1.17435 0.81385 0.76339 0.34539 0.81674 0.90457 0.86657 0.18839 -0.06920 -0.07453 1.17422 0.81422 0.72652 0.71088 0.89757 0.90064 0.92079 0.19110 0.19059 0.20996 1.17424 0.81417 0.72683 0.71901 0.93002 0.76001 0.97489 0.18783 0.07627 0.21636 1.17437 0.81402 0.75146 0.56344 0.76294 0.94596 0.90736 0.21860 0.21281 0.05450 1.17432 0.81406 0.74749 0.53771 0.79797 0.94347 0.89301 0.24316 0.14984 0.03744 1.17439 0.81417 0.75195 0.53258 0.77857 0.91656 0.91372 0.23812 0.04205 0.09271 1.17440 0.81400 0.75727 0.37917 0.90308 0.86469 0.81383 -0.23275 -0.05850 0.06840 1.17443 0.81412 0.75532 0.54786 0.76266 0.91181 0.92306 0.23693 -0.02742 0.12338 1.17439 0.81406 0.75080 0.55955 0.93255 0.86542 0.81582 0.21023 0.13948 0.19015 1.17438 0.81399 0.75205 0.55836 0.91112 0.88096 0.82309 0.03524 0.19050 0.20642 1.17442 0.81415 0.75597 0.52254 0.91247 0.87384 0.81648 -0.03710 0.18079 0.20445 1.17442 0.81412 0.75574 0.52740 0.93774 0.85784 0.80764 0.14876 0.06325 0.14186 1.17442 0.81417 0.75564 0.53624 0.92166 0.86408 0.81597 0.05674 0.11816 0.18613 0.51316 0.31084 0.51111 0.28142 0.51608 0.28435 0.51092 0.25835 0.51036 0.28485 0.51300 0.30140 0.51534 0.27101 0.51197 0.28174 0.51399 0.29959 0.50746 0.23994 0.51211 0.31537 0.51690 0.27271 0.51580 0.28969 0.51595 0.26530 0.50619 0.23645 0.50898 0.26888 0.50802 0.26002 0.51241 0.25348 0.50307 0.23128 0.51434 0.22967 0.51403 0.22994 0.51544 0.25484 0.51550 0.25785 0.51601 0.25168 0.51548 0.25027 0.51591 0.25588 0.51557 0.25687 0.51559 0.25346 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 -0.255535 -0.213902 -0.322182 -0.217720 -0.013556 -0.412002 0.089513 -0.481220 -0.420974 -0.346064 -0.425590 -0.271945 0.281068 0.056691 0.270476 -0.736498 -0.579638 -0.405478 -0.338469 -0.254835 0.516422 -0.222157 -0.452453 -0.346121 -0.218009 -0.228765 -0.243207 0.176000 0.207468 0.199570 0.230730 0.204795 0.185591 0.213645 0.206290 0.186421 0.252597 0.172518 0.210388 0.194505 0.218747 0.257367 0.222132 0.231964 0.234101 0.265646 0.255992 0.256032 0.229718 0.226652 0.232314 0.234253 0.228204 0.227569 0.230945 0.00000 -1.23710249e-01 -7.34203999e-01 -1.22907008e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3144 -1.8662 -3.1240 3.6525 -148.1928 -154.0149 -166.0872 0.7877 8.4016 5.6639 7.9055 2.0834 -9.9888 0.7877 8.4016 5.6639 -0.8678 -33.8447 -27.8851 -43.5284 -22.1593 18.8858 0.2862 14.2854 -26.5667 12.1346 -7862.6818 -5291.4707 -2127.7258 -609.1977 -170.1837 -723.2137 -237.9398 -55.8728 -426.4868 -2139.4228 -1598.5014 -1159.6078 -52.6848 -16.4894 -219.2814 0 -1151.6740098 3.886E-9 9.791E-6 5.8775194,1.5489451,-7.4264645,0.585655,6.2463864,4.2109379 C01 [X(C23H28N2O2)] -0.1237102 -0.734204 -1.2290701 @ 0.000043332 0.000022137 -0.000027640 0.000003459 0.000001359 0.000008013 0.000003560 -0.000011901 0.000007581 -0.000027643 0.000018205 0.000018169 0.000001040 0.000004764 0.000003454 -0.000007771 -0.000003499 -0.000004250 -0.000058640 -0.000018586 0.000027148 -0.000001734 -0.000014441 -0.000000880 -0.000001695 0.000003405 -0.000000558 0.000006239 -0.000015006 0.000003668 -0.000004297 0.000009905 -0.000002045 -0.000007265 0.000004306 0.000027616 0.000016529 -0.000004267 -0.000006130 -0.000005523 0.000000492 -0.000021240 0.000020308 0.000007556 -0.000013638 0.000022521 -0.000006942 -0.000006532 0.000013725 -0.000005579 -0.000006295 0.000000346 0.000005660 -0.000000770 -0.000004463 0.000002473 0.000002242 0.000002598 0.000002998 0.000002281 -0.000015883 -0.000016408 -0.000012068 -0.000000964 0.000000270 -0.000001269 -0.000001184 0.000012170 0.000010974 0.000000998 0.000002288 -0.000005294 0.000008197 0.000000832 -0.000006436 -0.000003986 0.000008241 0.000011819 -0.000014610 -0.000007369 -0.000004883 -0.000001270 -0.000006428 0.000002081 0.000005855 -0.000001570 0.000000914 0.000000254 0.000001783 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AuxInfo=1/0/N:16,27,25,26,20,22,9,10,23,24,6,18,19,8,11,12,17,21,5,13,15,14,7,3,4,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,18.3,20.3,21.3,22.3,26.1/rA:55OO1NNCCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1;s5;s6;s9;s3s10;s1s8;s7;s2s4s7;s4s13;s7;s4;s13;s15;s18;s17;s19s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s16;s16;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000037009 EM64L-G09RevD.01 4-May-2017 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:16,27,25,26,20,22,9,10,23,24,6,18,19,8,11,12,17,21,5,13,15,14,7,3,4,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,18.3,20.3,21.3,22.3,26.1/rA:55OO1NNCCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1;s5;s6;s9;s3s10;s1s8;s7;s2s4s7;s4s13;s7;s4;s13;s15;s18;s17;s19s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s16;s16;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32092.inp" -scrdir="/scratch/" chk=000037009-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 000037009 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| 0.000361 0.000072 0.082713 0.023304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.079899e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2463.3753137867 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:16,27,25,26,20,22,9,10,23,24,6,18,19,8,11,12,17,21,5,13,15,14,7,3,4,2,1/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.3,13.3,18.3,20.3,21.3,22.3,26.1/rA:55OO1NNCCCCCCCCC3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s1;s5;s6;s9;s3s10;s1s8;s7;s2s4s7;s4s13;s7;s4;s13;s15;s18;s17;s19s20;s21;s21;s23;s24;s25s26;s5;s6;s6;s8;s8;s9;s9;s10;s10;s3;s11;s11;s12;s12;s16;s16;s16;s17;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2081816 0.1330014 0.1025328 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= 20307 LenP2D= 61702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 5.80D-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= 315 315 316 316 316 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1151.17049269117 -1151.10750698539 0.062985705778 -1151.47697010858 -0.369463123193 -1151.43558963772 0.041380470863 -1151.62363083697 -0.188041199254 -1151.67248913248 -0.048858295509 -1151.67369532298 -0.001206190498 -1151.67401146210 -0.000316139123 -1151.67402254871 -0.000011086611 -1151.67394901616 0.000073532553 -1151.67394689720 0.000002118960 -1151.67395006599 -0.000003168792 -1151.67394998778 0.000000078212 -1151.67395011689 -0.000000129112 -1151.67395012471 -0.000000007823 -1151.67395012501 -0.000000000291 -1151.67395012508 -0.000000000075 -1151.67395012505 0.000000000034 -1151.67395013 18 1.145785849864e+03 -7.606202942964e+03 2.845367829189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350275. IVT= 342596 IEndB= 342596 NGot= 4160749568 MDV= 2739882022 LenX= 2739882022 LenY= 2739775305 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= 53301 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= 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= 4160748688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438023792. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. 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= 4.25D+02 7.50D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.23D-14 1.00D-09 XBig12= 1.23D+02 2.11D+00. 165 vectors produced by pass 2 Test12= 2.23D-14 1.00D-09 XBig12= 4.77D-01 5.14D-02. 165 vectors produced by pass 3 Test12= 2.23D-14 1.00D-09 XBig12= 2.59D-04 8.09D-04. 91 vectors produced by pass 4 Test12= 2.23D-14 1.00D-09 XBig12= 5.49D-08 1.61D-05. 4 vectors produced by pass 5 Test12= 2.23D-14 1.00D-09 XBig12= 8.02D-12 2.66D-07. 3 vectors produced by pass 6 Test12= 2.23D-14 1.00D-09 XBig12= 2.64D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 758 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.761 -11.892 273.375 -18.083 12.073 234.318 441.876 -53.364 467.616 -47.239 29.100 472.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6478.800S Thu May 4 19:36:38 2017 -18.76573 -18.75116 -14.05374 -13.97080 -10.00476 -9.97394 -9.95608 -9.95055 -9.93657 -9.92610 -9.92156 -9.91639 -9.91606 -9.91595 -9.91540 -9.91523 -9.91510 -9.91435 -9.91376 -9.91210 -9.91097 -9.91022 -9.88920 -9.88758 -9.88733 -9.88387 -9.88380 -0.96728 -0.93103 -0.89203 -0.82085 -0.79108 -0.77893 -0.73961 -0.71277 -0.70217 -0.69843 -0.68342 -0.68072 -0.66968 -0.64581 -0.63909 -0.59520 -0.57033 -0.56454 -0.56204 -0.55468 -0.54040 -0.52795 -0.51972 -0.51208 -0.48779 -0.47852 -0.46900 -0.45544 -0.44725 -0.43488 -0.42991 -0.41748 -0.41380 -0.41217 -0.40884 -0.39840 -0.39353 -0.39180 -0.38995 -0.38170 -0.37754 -0.37332 -0.36595 -0.35982 -0.35864 -0.35434 -0.34949 -0.34266 -0.33892 -0.33228 -0.32732 -0.32268 -0.32106 -0.31527 -0.31363 -0.31252 -0.30669 -0.30442 -0.28523 -0.27724 -0.27249 -0.27153 -0.26475 -0.26152 -0.23544 -0.23464 -0.23069 -0.22560 -0.20227 -0.19677 -0.16192 -0.06704 -0.04871 -0.04620 -0.04479 -0.01748 0.05692 0.06536 0.07498 0.07693 0.08579 0.09087 0.09239 0.09320 0.10020 0.10331 0.11146 0.11365 0.11637 0.11843 0.12098 0.12693 0.12877 0.13168 0.13353 0.13633 0.14018 0.14244 0.14319 0.14937 0.15674 0.16375 0.16499 0.16696 0.17152 0.17397 0.18062 0.18345 0.18355 0.18696 0.18912 0.19601 0.19953 0.20581 0.20729 0.20847 0.21222 0.21740 0.22317 0.22675 0.23242 0.23498 0.23932 0.24364 0.24499 0.25052 0.25596 0.25897 0.26467 0.26770 0.27205 0.27431 0.27968 0.28794 0.29197 0.29684 0.29734 0.30642 0.30693 0.30977 0.31929 0.32142 0.32954 0.33060 0.33581 0.33947 0.34644 0.34973 0.35425 0.35596 0.36062 0.36713 0.36819 0.37657 0.37962 0.38252 0.38443 0.39071 0.39644 0.39838 0.40541 0.41020 0.41254 0.41553 0.42013 0.42403 0.42838 0.43442 0.43566 0.44012 0.44126 0.45373 0.45993 0.47148 0.47240 0.47867 0.48527 0.49025 0.49896 0.50321 0.50707 0.50918 0.51488 0.51779 0.52584 0.53754 0.54254 0.55326 0.56978 0.58549 0.59857 0.60475 0.60919 0.61514 0.61783 0.62687 0.64462 0.64646 0.65353 0.66324 0.68886 0.69808 0.70338 0.70580 0.71284 0.72200 0.74701 0.77164 0.79038 0.80918 0.82246 0.84359 0.84441 0.86482 0.86968 0.88578 0.89694 0.90662 0.90984 0.91826 0.93222 0.94001 0.94891 0.95950 0.96425 0.96640 0.97837 0.98418 0.98961 1.00250 1.00737 1.01093 1.01556 1.03578 1.05929 1.06307 1.07616 1.08715 1.09460 1.10641 1.11143 1.11848 1.12167 1.12490 1.13730 1.15564 1.15767 1.16440 1.17214 1.18752 1.19351 1.20719 1.21435 1.21714 1.23476 1.25622 1.28457 1.29947 1.31436 1.32871 1.35138 1.36724 1.37620 1.41642 1.42997 1.45833 1.48098 1.50684 1.57055 1.58862 1.76090 1.81150 22.29794 22.32365 22.46620 22.49575 22.52232 22.53274 22.54886 22.55549 22.58643 22.59765 22.61113 22.62439 22.62921 22.65062 22.66912 22.67377 22.67806 22.68019 22.68477 22.69614 22.71534 22.77494 22.79237 31.53598 31.54713 41.57179 41.58236 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 -0.255516 -0.213974 -0.322263 -0.217756 -0.013348 -0.412168 0.089245 -0.481081 -0.420787 -0.346029 -0.425582 -0.271839 0.280987 0.057029 0.270488 -0.736385 -0.579620 -0.405552 -0.338413 -0.254859 0.516457 -0.222177 -0.452466 -0.346194 -0.217970 -0.228757 -0.243223 0.175914 0.207482 0.199600 0.230666 0.204755 0.185520 0.213598 0.206259 0.186418 0.252600 0.172515 0.210402 0.194451 0.218690 0.257354 0.222122 0.231962 0.234098 0.265608 0.256009 0.256035 0.229717 0.226683 0.232302 0.234279 0.228185 0.227570 0.230959 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 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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 -10.3063 6.4806 15.7811 24.1955 35.9771 45.7919 67.6870 71.6794 103.4528 117.4444 133.7249 163.5249 171.3807 191.4239 194.4944 213.6001 221.7864 226.1829 232.2831 252.2855 287.1474 309.8361 319.2318 330.0133 351.9055 373.4585 403.6192 425.3799 434.3710 456.0571 468.1635 474.0603 476.6482 499.5176 532.6902 546.2448 568.3339 587.0691 615.2987 626.0399 656.3786 667.9486 689.4443 703.0366 719.9386 747.5414 754.7208 761.1100 776.2505 802.5564 811.9558 815.9843 834.1833 852.3504 853.1589 859.7293 867.8259 874.5500 907.4019 917.7581 919.9415 942.4440 977.3356 978.0560 980.8947 984.2854 990.3915 996.9509 1002.1122 1014.2008 1015.6473 1026.3020 1034.2885 1056.6493 1070.9863 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