Gaussian 09 GINC-KIMIK2080 CBGUSER 000017676 EM64L-G09RevD.01 22-Apr-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 382.3299999999997 0 1 AuxInfo=1/0/N:29,26,27,12,21,24,25,22,11,14,7,8,9,10,13,15,20,28,23,17,16,19,18,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58SOO1NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s6s12;s2s13;s6;s6;s1s16;s1s17;s16;s17;s18;s20;s19;s22s23;s21;s24s26;s3s23;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s2;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22167.inp" -scrdir="/scratch/" chk=000017676.chk nprocshared=4 mem=3GB #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 000017676 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 32 16 16 14 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 29 29 29 18 19 15 52 28 7 8 11 9 10 13 14 16 17 9 30 31 10 32 33 34 35 36 37 12 38 39 14 40 41 15 42 43 44 45 46 47 18 20 19 21 22 24 23 48 26 49 25 50 25 28 27 51 53 27 54 55 29 56 57 58 1.7818 1.7817 1.4215 0.9725 1.2469 1.4681 1.468 1.4616 1.4679 1.468 1.4615 1.4686 1.4178 1.4179 1.5326 1.0984 1.094 1.5326 1.0971 1.0986 1.0969 1.0988 1.0984 1.0936 1.5319 1.0983 1.0966 1.5284 1.096 1.0946 1.5203 1.0984 1.0977 1.0899 1.0967 1.0952 1.0919 1.4089 1.4121 1.409 1.4122 1.4063 1.4062 1.3975 1.0819 1.3976 1.0864 1.3908 1.0883 1.3865 1.4546 1.391 1.0882 1.0864 1.3865 1.0861 1.0856 1.5248 1.093 1.0932 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A107 A108 A109 A110 18 15 7 7 8 9 9 10 14 14 16 4 4 4 9 9 30 4 4 4 10 10 32 5 5 5 7 7 34 5 5 5 8 8 36 4 4 4 12 12 38 11 11 11 14 14 40 5 5 5 15 15 42 6 6 6 12 12 44 2 2 2 13 13 46 6 6 18 6 6 19 1 1 16 1 1 17 16 16 23 17 17 26 18 18 25 20 20 25 19 19 27 22 22 23 21 21 27 24 24 26 3 3 23 28 28 28 56 56 57 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 19 52 8 11 11 10 13 13 16 17 17 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 12 44 45 44 45 45 13 46 47 46 47 47 18 20 20 19 21 21 16 22 22 17 24 24 23 48 48 26 49 49 25 50 50 25 28 28 27 51 51 23 53 53 27 54 54 26 55 55 23 29 29 56 57 58 57 58 58 101.823 107.1411 110.44 110.8064 110.8041 110.4179 110.8051 110.8037 117.4164 117.4086 125.0994 110.8559 111.0416 111.6283 109.6746 105.9165 107.5426 110.8841 109.6736 110.8781 108.2567 109.7094 107.3363 110.8354 109.7286 110.9029 108.3408 109.6066 107.327 110.8534 111.1568 111.8353 109.8127 105.0769 107.892 111.9502 110.7707 109.8727 108.851 109.0066 106.2087 114.5925 111.1598 106.679 108.906 111.5315 103.3973 110.6745 111.7492 110.1375 109.6305 108.4685 106.0288 110.7185 115.3775 110.7035 104.9517 110.9822 103.8015 108.7456 108.5195 105.4676 111.3302 113.2121 109.3058 121.0248 121.9774 116.9765 121.0311 121.972 116.9757 122.4283 116.7589 120.7922 122.4191 116.7632 120.7969 121.9883 120.2379 117.6225 121.9847 121.9844 116.0114 120.7387 120.8132 118.4481 119.9838 120.0499 119.9652 120.7347 120.8373 118.428 119.5087 118.8174 121.6738 119.9857 119.9241 120.0892 119.5104 120.2056 120.2833 121.4533 118.2867 120.26 110.2912 110.3574 108.9904 111.4017 107.9335 107.7711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 52 52 52 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 16 16 16 17 17 17 14 14 17 17 14 14 16 16 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 4 4 4 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 5 5 5 42 42 42 43 43 43 6 6 20 20 6 6 18 18 6 6 21 21 6 6 19 19 1 1 16 16 1 1 17 17 16 16 48 48 17 17 49 49 18 18 50 50 20 20 28 28 20 20 25 25 19 19 51 51 21 21 54 54 3 3 3 23 23 23 1 1 1 1 2 2 2 4 4 4 4 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 18 18 19 19 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 29 29 29 16 22 17 24 13 46 47 9 30 31 9 30 31 10 32 33 10 32 33 12 38 39 12 38 39 7 34 35 7 34 35 8 36 37 8 36 37 15 42 43 15 42 43 12 44 45 12 44 45 18 20 18 20 19 21 19 21 5 34 35 5 34 35 5 34 35 5 36 37 5 36 37 5 36 37 14 40 41 14 40 41 14 40 41 6 44 45 6 44 45 6 44 45 2 46 47 2 46 47 2 46 47 1 22 1 22 23 48 23 48 1 24 1 24 26 49 26 49 25 50 25 50 27 51 27 51 25 28 25 28 27 54 27 54 23 53 23 53 22 53 22 53 3 29 3 29 26 55 26 55 24 55 24 55 56 57 58 56 57 58 -18.5054 163.138 18.5028 -163.1417 -178.8933 -57.6432 59.3871 -56.7056 65.4749 -174.5291 -179.874 -57.6936 62.3025 56.6641 176.1694 -65.4672 179.8338 -60.6609 57.7025 -62.6927 59.0046 176.0397 174.3494 -63.9533 53.0817 -56.8114 -176.4257 65.1726 -179.963 60.4227 -57.979 56.7639 -65.6711 173.6678 179.9163 57.4813 -63.1798 -178.2255 59.2852 -58.2911 58.846 -63.6433 178.7804 119.7392 0.7449 -116.7417 -63.2603 177.7454 60.2588 -162.2936 19.4334 20.9613 -157.3117 162.2918 -19.4369 -20.9629 157.3084 57.0286 177.4713 -65.7103 -65.9458 54.497 171.3153 178.28 -61.2773 55.5411 -56.9381 66.2754 -177.9235 -177.2893 -54.0758 61.7254 65.8723 -170.9142 -55.1131 -57.9892 66.0149 178.06 179.2171 -56.7787 55.2664 63.7769 -172.219 -60.1739 -57.69 67.429 178.9515 177.1145 -57.7666 53.756 63.6352 -171.2458 -59.7233 179.2637 59.7517 -63.8658 -57.0195 -176.5315 59.851 58.3341 -61.1779 175.2046 2.0604 -179.6478 -179.5834 -1.2916 179.4215 4.0008 1.0821 -174.3386 -2.0585 179.6509 179.587 1.2964 -179.4004 -1.0716 -1.0625 177.2663 179.1323 -0.8508 0.747 -179.2361 -179.1429 0.8991 -0.7589 179.283 -0.3002 179.3077 175.2349 -5.1573 0.2632 179.8949 -178.1595 1.4722 0.0807 -179.9998 -179.9358 -0.0163 -0.302 179.7809 -179.9102 0.1727 -179.632 0.3987 -0.0241 -179.9934 -0.0859 -179.796 179.8731 0.1631 0.3311 -179.9591 -179.3 0.4098 -116.7494 119.7354 1.5725 63.2209 -60.2944 -178.4573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 341 348 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 58 58 58 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= 27966 NPrTT= 140351 LenC2= 23387 LenP2D= 70290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 3.96D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 341 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00232 0.00344 0.00435 0.00458 0.00483 0.00658 0.00673 0.00935 0.01024 0.01104 0.01268 0.01303 0.01390 0.01683 0.01729 0.01777 0.01799 0.01880 0.01931 0.01966 0.02025 0.02034 0.02056 0.02080 0.02110 0.02146 0.02158 0.02189 0.02202 0.02224 0.02241 0.02248 0.02369 0.02880 0.03514 0.03877 0.04315 0.04340 0.04389 0.04600 0.04751 0.04866 0.05235 0.05479 0.05639 0.05657 0.05707 0.05722 0.05862 0.06066 0.06166 0.06183 0.06973 0.07295 0.07699 0.08018 0.08897 0.08941 0.08996 0.09038 0.09090 0.09279 0.09412 0.09474 0.09874 0.11220 0.12041 0.12570 0.12654 0.12828 0.12978 0.13363 0.14259 0.15538 0.15879 0.15982 0.15998 0.15999 0.16000 0.16014 0.16048 0.16073 0.16123 0.16275 0.16375 0.16609 0.18870 0.20419 0.21189 0.21866 0.22032 0.22317 0.22465 0.22494 0.22662 0.23509 0.23694 0.23921 0.24055 0.24548 0.24706 0.24919 0.24959 0.25193 0.25713 0.26017 0.26954 0.27866 0.29191 0.29563 0.29892 0.30522 0.31249 0.32549 0.33119 0.33790 0.33822 0.33836 0.33849 0.33859 0.33909 0.33939 0.33971 0.34018 0.34054 0.34088 0.34172 0.34233 0.34268 0.34328 0.34390 0.34410 0.34477 0.34486 0.34590 0.34901 0.34997 0.35024 0.35097 0.35251 0.35273 0.35331 0.35462 0.35761 0.35885 0.36318 0.36947 0.37619 0.37720 0.38677 0.39420 0.41075 0.41144 0.41325 0.42507 0.43353 0.43681 0.44926 0.45445 0.45610 0.46154 0.47134 0.47371 0.47454 0.52483 0.53214 0.84622 RFO step: Lambda=-5.22055935D-08. 1 2 3 0.00099762 0.00000253 0.00000000 0.00000223 0.00000008 0.00000008 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 R59 R60 R61 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 A107 A108 A109 A110 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 3.45733 3.47336 2.78450 1.86990 2.39512 2.80144 2.80343 2.80345 2.80101 2.80456 2.80125 2.80509 2.69961 2.69938 2.90686 2.11521 2.08955 2.90492 2.08919 2.11395 2.08976 2.11919 2.11886 2.08750 2.92447 2.11167 2.09003 2.92162 2.09425 2.08991 2.90040 2.11129 2.08903 2.08051 2.09492 2.09592 2.09875 2.69327 2.68096 2.68849 2.68779 2.66767 2.66037 2.68092 2.06456 2.66752 2.06627 2.65724 2.06932 2.68285 2.83820 2.67235 2.06965 2.06741 2.66842 2.07014 2.06835 2.88547 2.09059 2.09131 2.07951 1.70603 1.91106 1.92858 1.98419 1.98795 1.92291 1.96956 1.97741 2.09145 2.07189 2.10091 1.92709 1.94102 1.90782 1.89839 1.90545 1.88325 1.92045 1.89568 1.95123 1.90827 1.89796 1.88967 1.92723 1.89740 1.94912 1.90980 1.89463 1.88496 1.92972 1.94135 1.90931 1.89477 1.90604 1.88174 1.95720 1.95370 1.88437 1.90885 1.88970 1.86656 1.93798 1.92879 1.90451 1.88364 1.94327 1.86434 1.95324 1.96476 1.89567 1.90071 1.87681 1.86871 1.95939 1.88187 1.94664 1.84085 1.94118 1.88844 1.84441 1.94815 1.93184 1.90557 1.93686 1.89695 2.10593 2.12549 2.05177 2.10957 2.12168 2.05191 2.08585 2.07862 2.11661 2.07969 2.07909 2.12246 2.12192 2.07913 2.08213 2.11109 2.09184 2.08025 2.10001 2.07997 2.10302 2.08601 2.12853 2.06863 2.09559 2.08397 2.10344 2.08865 2.12399 2.07055 2.10514 2.08134 2.09665 2.07938 2.09615 2.10765 2.10618 2.10002 2.07693 1.93935 1.93778 1.90172 1.87662 1.90127 1.90652 -0.60590 2.60444 0.62175 -2.58577 3.11834 -1.09532 1.02006 -1.00706 1.10210 -3.10348 3.01558 -1.15845 0.91916 1.00839 3.09668 -1.10251 -3.01626 -0.92797 1.15603 -1.40741 0.74560 2.79546 2.64553 -1.48465 0.56521 -1.00555 -3.10084 1.10435 3.04821 0.95292 -1.12508 1.01227 -1.09430 3.11200 -3.04583 1.13079 -0.94609 -2.70729 1.42828 -0.63797 1.37540 -0.77222 -2.83847 2.20307 0.18285 -1.88809 -1.14556 3.11741 1.04647 -2.70882 0.43304 0.64329 -2.49803 2.72543 -0.42328 -0.62435 2.51012 1.00497 3.09279 -1.13712 -1.12943 0.95839 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0.00002 0.00003 0.00002 -0.00005 0.00004 -0.00005 -0.00005 -0.00008 0.00002 -0.00004 0.00004 0.00010 0.00001 -0.00007 0.00009 -0.00011 0.00008 0.00001 0.00003 0.00001 0.00012 -0.00020 0.00007 -0.00006 0.00002 0.00017 -0.00013 0.00006 -0.00005 -0.00007 -0.00013 0.00010 0.00003 -0.00011 0.00007 0.00004 0.00007 -0.00005 -0.00002 0.00007 -0.00003 -0.00003 0.00000 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00007 0.00000 -0.00004 0.00003 -0.00004 0.00000 0.00005 0.00013 -0.00011 0.00005 -0.00008 0.00003 -0.00002 0.00006 0.00008 -0.00015 0.00001 0.00641 0.00659 0.00653 -0.00018 -0.00017 -0.00019 -0.00050 -0.00049 -0.00051 0.00010 0.00014 0.00016 0.00038 0.00042 0.00044 -0.00075 -0.00079 -0.00082 -0.00099 -0.00102 -0.00106 0.00009 0.00006 0.00006 0.00019 0.00016 0.00016 -0.00024 -0.00031 -0.00027 -0.00033 -0.00040 -0.00035 0.00045 0.00065 0.00062 0.00046 0.00065 0.00062 0.00160 0.00182 0.00181 0.00021 0.00043 0.00043 -0.00064 -0.00097 0.00074 0.00041 0.00054 0.00072 -0.00084 -0.00066 0.00008 0.00004 0.00006 0.00010 0.00006 0.00008 0.00009 0.00006 0.00008 0.00016 0.00019 0.00017 0.00007 0.00010 0.00009 0.00014 0.00018 0.00016 0.00008 -0.00006 0.00004 0.00007 -0.00006 0.00003 0.00014 0.00001 0.00010 -0.00019 -0.00028 -0.00043 -0.00004 -0.00013 -0.00028 -0.00016 -0.00026 -0.00040 0.00175 0.00151 0.00158 0.00159 0.00134 0.00141 0.00159 0.00134 0.00142 -0.00036 -0.00037 -0.00004 -0.00006 0.00021 0.00014 -0.00011 -0.00018 0.00052 0.00036 0.00035 0.00019 -0.00032 -0.00031 -0.00014 -0.00014 0.00014 0.00013 0.00015 0.00014 -0.00025 -0.00016 -0.00009 0.00000 0.00018 0.00036 0.00025 0.00043 -0.00001 0.00000 -0.00002 -0.00001 -0.00008 -0.00010 -0.00006 -0.00008 -0.00008 -0.00007 -0.00026 -0.00024 -0.00047 -0.00055 -0.00029 -0.00037 -0.00007 -0.00010 -0.00016 -0.00019 0.00012 0.00015 0.00011 0.00014 -0.00063 -0.00053 -0.00047 -0.00055 -0.00046 -0.00040 3.45727 3.47331 2.78449 1.86990 2.39513 2.80136 2.80341 2.80346 2.80106 2.80453 2.80128 2.80506 2.69964 2.69953 2.90684 2.11521 2.08954 2.90491 2.08917 2.11395 2.08975 2.11915 2.11886 2.08751 2.92447 2.11163 2.09000 2.92156 2.09423 2.08987 2.90037 2.11128 2.08900 2.08056 2.09494 2.09594 2.09874 2.69326 2.68091 2.68841 2.68776 2.66766 2.66040 2.68095 2.06457 2.66751 2.06626 2.65726 2.06931 2.68283 2.83824 2.67234 2.06965 2.06740 2.66841 2.07014 2.06834 2.88540 2.09058 2.09133 2.07948 1.70599 1.91104 1.92857 1.98430 1.98812 1.92300 1.96949 1.97732 2.09133 2.07197 2.10069 1.92702 1.94101 1.90786 1.89844 1.90548 1.88322 1.92050 1.89574 1.95123 1.90825 1.89789 1.88965 1.92723 1.89735 1.94915 1.90984 1.89459 1.88497 1.92972 1.94135 1.90930 1.89482 1.90602 1.88170 1.95721 1.95373 1.88439 1.90879 1.88973 1.86651 1.93793 1.92871 1.90453 1.88360 1.94332 1.86444 1.95325 1.96468 1.89576 1.90060 1.87689 1.86872 1.95942 1.88188 1.94676 1.84065 1.94125 1.88838 1.84443 1.94832 1.93171 1.90563 1.93681 1.89688 2.10580 2.12559 2.05180 2.10946 2.12175 2.05196 2.08591 2.07858 2.11659 2.07976 2.07906 2.12242 2.12192 2.07918 2.08208 2.11109 2.09184 2.08025 2.10002 2.07998 2.10299 2.08601 2.12854 2.06863 2.09560 2.08396 2.10344 2.08865 2.12400 2.07053 2.10511 2.08129 2.09671 2.07939 2.09611 2.10768 2.10614 2.10002 2.07698 1.93948 1.93766 1.90176 1.87654 1.90131 1.90650 -0.60584 2.60452 0.62161 -2.58577 3.12475 -1.08873 1.02658 -1.00724 1.10193 -3.10367 3.01508 -1.15893 0.91865 1.00849 3.09682 -1.10234 -3.01588 -0.92755 1.15647 -1.40816 0.74481 2.79463 2.64454 -1.48567 0.56416 -1.00546 -3.10077 1.10442 3.04839 0.95308 -1.12492 1.01203 -1.09462 3.11174 -3.04615 1.13039 -0.94644 -2.70683 1.42892 -0.63735 1.37586 -0.77157 -2.83785 2.20467 0.18467 -1.88628 -1.14535 3.11784 1.04689 -2.70946 0.43207 0.64403 -2.49763 2.72597 -0.42256 -0.62519 2.50946 1.00504 3.09283 -1.13705 -1.12934 0.95845 3.01175 3.10291 -1.09249 0.96081 -1.01196 1.12218 -3.11363 -3.09267 -0.95853 1.08885 1.13059 -3.01846 -0.97108 -0.99083 1.09877 -3.13928 3.11434 -1.07925 0.96589 1.08642 -3.10717 -1.06203 -1.14820 0.89657 2.93974 3.01868 -1.21974 0.82343 0.97777 3.02254 -1.21748 3.10355 1.00565 -1.08481 -0.99633 -3.09423 1.09850 1.02291 -1.07499 3.11773 0.07359 -3.13831 -3.06794 0.00334 -3.10154 0.04348 0.03999 -3.09817 -0.10588 3.10318 3.04238 -0.03174 -3.13615 0.00006 -0.00128 3.13493 3.03244 -0.08816 -0.03913 3.12345 -3.03137 0.08984 0.04277 -3.11921 -0.04754 3.09825 3.09062 -0.04678 0.02335 -3.13077 -3.11290 0.01617 0.03163 -3.11237 -3.13124 0.00795 0.01087 -3.12840 -3.13477 0.00915 3.08907 -0.06382 -0.04837 3.08192 -0.01983 3.11907 -3.14080 -0.00191 -0.01269 3.13161 3.14153 0.00265 -2.07377 2.12176 0.02135 1.07909 -1.00857 -3.10898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.005052 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.239407e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 29 29 29 18 19 15 52 28 7 8 11 9 10 13 14 16 17 9 30 31 10 32 33 34 35 36 37 12 38 39 14 40 41 15 42 43 44 45 46 47 18 20 19 21 22 24 23 48 26 49 25 50 25 28 27 51 53 27 54 55 29 56 57 58 1.8295 1.838 1.4735 0.9895 1.2674 1.4825 1.4835 1.4835 1.4822 1.4841 1.4824 1.4844 1.4286 1.4285 1.5382 1.1193 1.1057 1.5372 1.1056 1.1187 1.1059 1.1214 1.1213 1.1047 1.5476 1.1174 1.106 1.5461 1.1082 1.1059 1.5348 1.1172 1.1055 1.101 1.1086 1.1091 1.1106 1.4252 1.4187 1.4227 1.4223 1.4117 1.4078 1.4187 1.0925 1.4116 1.0934 1.4062 1.095 1.4197 1.5019 1.4141 1.0952 1.094 1.4121 1.0955 1.0945 1.5269 1.1063 1.1067 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A107 A108 A109 A110 18 15 7 7 8 9 9 10 14 14 16 4 4 4 9 9 30 4 4 4 10 10 32 5 5 5 7 7 34 5 5 5 8 8 36 4 4 4 12 12 38 11 11 11 14 14 40 5 5 5 15 15 42 6 6 6 12 12 44 2 2 2 13 13 46 6 6 18 6 6 19 1 1 16 1 1 17 16 16 23 17 17 26 18 18 25 20 20 25 19 19 27 22 22 23 21 21 27 24 24 26 3 3 23 28 28 28 56 56 57 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 19 52 8 11 11 10 13 13 16 17 17 9 30 31 30 31 31 10 32 33 32 33 33 7 34 35 34 35 35 8 36 37 36 37 37 12 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 12 44 45 44 45 45 13 46 47 46 47 47 18 20 20 19 21 21 16 22 22 17 24 24 23 48 48 26 49 49 25 50 50 25 28 28 27 51 51 23 53 53 27 54 54 26 55 55 23 29 29 56 57 58 57 58 58 97.7486 109.4958 110.4993 113.6859 113.9009 110.1748 112.8475 113.2973 119.8312 118.7104 120.3733 110.4143 111.2123 109.3103 108.7695 109.1745 107.9023 110.0338 108.6145 111.7971 109.3361 108.7452 108.2699 110.4219 108.7131 111.6762 109.4232 108.5541 108.0001 110.5647 111.2311 109.3953 108.5621 109.208 107.8155 112.1391 111.9389 107.9664 109.3688 108.2716 106.9461 111.0382 110.5116 109.1204 107.9244 111.3414 106.8188 111.9123 112.5722 108.6141 108.9027 107.5333 107.069 112.2647 107.8233 111.5342 105.473 111.2212 108.1994 105.6769 111.6205 110.6865 109.1811 110.9737 108.6871 120.6607 121.7816 117.5577 120.8694 121.5635 117.5659 119.5103 119.0963 121.2729 119.1577 119.1229 121.6078 121.5771 119.1252 119.2974 120.9563 119.8536 119.1894 120.3216 119.1734 120.494 119.5198 121.9558 118.524 120.0687 119.4025 120.5184 119.6709 121.6954 118.6335 120.6154 119.2517 120.1289 119.1398 120.1006 120.7594 120.6753 120.3222 118.9993 111.1167 111.0263 108.9603 107.5226 108.9349 109.2354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 18 18 52 52 52 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 16 16 16 17 17 17 14 14 17 17 14 14 16 16 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 4 4 4 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 5 5 5 42 42 42 43 43 43 6 6 20 20 6 6 18 18 6 6 21 21 6 6 19 19 1 1 16 16 1 1 17 17 16 16 48 48 17 17 49 49 18 18 50 50 20 20 28 28 20 20 25 25 19 19 51 51 21 21 54 54 3 3 3 23 23 1 1 1 1 2 2 2 4 4 4 4 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 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 18 18 19 19 15 15 15 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 26 26 26 26 25 25 25 25 25 25 25 25 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 29 29 16 22 17 24 13 46 47 9 30 31 9 30 31 10 32 33 10 32 33 12 38 39 12 38 39 7 34 35 7 34 35 8 36 37 8 36 37 15 42 43 15 42 43 12 44 45 12 44 45 18 20 18 20 19 21 19 21 5 34 35 5 34 35 5 34 35 5 36 37 5 36 37 5 36 37 14 40 41 14 40 41 14 40 41 6 44 45 6 44 45 6 44 45 2 46 47 2 46 47 2 46 47 1 22 1 22 23 48 23 48 1 24 1 24 26 49 26 49 25 50 25 50 27 51 27 51 25 28 25 28 27 54 27 54 23 53 23 53 22 53 22 53 3 29 3 29 26 55 26 55 24 55 24 55 56 57 58 56 57 -34.7155 149.2237 35.6238 -148.154 178.6679 -62.7571 58.445 -57.7001 63.1456 -177.8165 172.7802 -66.3741 52.6638 57.7764 177.4268 -63.169 -172.8191 -53.1687 66.2355 -80.6387 42.7196 160.1678 151.5777 -85.064 32.3842 -57.6136 -177.6648 63.2748 174.6494 54.5981 -64.4622 57.9987 -62.699 178.3046 -174.5129 64.7894 -54.207 -155.1161 81.8341 -36.5531 78.8047 -44.2451 -162.6323 126.2266 10.4768 -108.1797 -65.6357 178.6146 59.9581 -155.204 24.8114 36.8579 -143.1267 156.1557 -24.252 -35.7727 143.8196 57.5803 177.2036 -65.1519 -64.7118 54.9115 172.556 177.7783 -62.5984 55.0461 -57.99 64.2851 -178.4078 -177.2006 -54.9255 62.3815 64.7699 -172.955 -55.648 -56.775 62.958 -179.8697 178.4343 -61.8327 55.3396 62.239 -178.028 -60.8557 -65.7762 51.386 168.4595 172.9595 -69.8783 47.1952 56.0312 173.1934 -69.7332 177.7197 57.5331 -62.2458 -57.1762 -177.3628 62.8583 58.5173 -61.6693 178.5519 4.237 -179.7904 -175.7778 0.1948 -177.7172 2.4831 2.2977 -177.5019 -6.0967 177.7785 174.2952 -1.8296 -179.6703 0.021 -0.0651 179.6263 173.7379 -5.0583 -2.251 178.9528 -173.6704 5.1565 2.4558 -178.7173 -2.7343 177.4958 177.065 -2.7049 1.3382 -179.3797 -178.3552 0.927 1.8168 -178.3199 -179.403 0.4602 0.6275 -179.2399 -179.5947 0.5379 177.0178 -3.6254 -2.7543 176.6025 -1.1319 178.7154 -179.9456 -0.0983 -0.7342 179.4195 179.99 0.1437 -118.7823 121.5987 1.2501 61.8586 -57.7605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 382.3299999999997 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6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 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AuxInfo=1/0/N:29,26,27,12,21,24,25,22,11,14,7,8,9,10,13,15,20,28,23,17,16,19,18,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58SOO1NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s6s12;s2s13;s6;s6;s1s16;s1s17;s16;s17;s18;s20;s19;s22s23;s21;s24s26;s3s23;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s2;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2187752 0.0911919 0.0756382 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= 327 328 328 329 330 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 27966 NPrTT= 140351 LenC2= 23203 LenP2D= 69378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.38D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 327 329 332 332 333 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1604.26773487305 -1603.55138150279 0.716353370260 -1603.36218960916 0.189191893627 -1604.62751068143 -1.265321072275 -1604.80453421409 -0.177023532661 -1604.84105612929 -0.036521915194 -1604.85794312322 -0.016886993928 -1604.85958985187 -0.001646728650 -1604.85998833444 -0.000398482573 -1604.86001181538 -0.000023480940 -1604.86002321003 -0.000011394654 -1604.86032630597 -0.000303095931 -1604.86033633435 -0.000010028382 -1604.86032780107 0.000008533273 -1604.86033882294 -0.000011021861 -1604.86033915183 -0.000000328899 -1604.86033916136 -0.000000009526 -1604.86033916166 -0.000000000299 -1604.86033916176 -0.000000000103 -1604.86033916164 0.000000000120 -1604.86033916 20 1.599438733170e+03 -9.739702007457e+03 3.543251066234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 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. -8.22389312e-01 -2.05730413e+00 -1.82662221e-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 55 56 57 58 16 8 8 7 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 1 -0.001023348 0.002458652 0.026606074 0.026752052 0.014770617 -0.021038634 0.014084253 0.027571500 0.014234429 -0.002948005 0.005526378 -0.002610539 0.002494120 -0.006126497 0.002004345 0.014351845 0.001980783 -0.008397498 0.011719770 0.010858640 -0.004905790 0.004523201 0.012221764 -0.003159835 -0.003641966 -0.012170467 0.004200554 -0.013970915 -0.011625326 0.006662673 -0.006657686 0.007898564 -0.007417270 -0.007294095 -0.014908051 0.000422045 0.008266824 -0.005775842 0.004730617 -0.002288394 -0.012982179 -0.004386559 -0.004736039 -0.003273620 0.004945709 -0.004102148 -0.000075760 -0.003847609 0.003761829 0.006342219 -0.002540166 0.004412714 0.008127332 0.002117598 -0.012725029 -0.006027489 -0.001050449 -0.011080535 -0.006868704 -0.004325064 0.002169801 -0.003183285 -0.011212998 -0.003888733 -0.000018739 0.003240332 -0.000358913 -0.008781394 -0.007215096 0.004117806 0.007567781 0.006950811 -0.002500380 0.010963812 0.020836342 0.000563222 -0.004530062 -0.007983103 -0.014696046 -0.005339011 0.005329963 0.010372275 -0.004142293 -0.021382838 0.002654102 0.003781036 0.003129540 0.003130317 -0.012762521 0.002568109 -0.007085849 0.000586819 -0.004213478 -0.005122675 0.003186032 0.002434380 0.004028367 -0.012155595 0.004214505 0.005337519 -0.003033597 -0.002880238 -0.004024979 0.013386609 -0.004786842 -0.003073641 0.012723907 -0.002351763 0.007085983 -0.000489744 0.003258625 0.000432548 -0.014659807 0.002069514 -0.001571356 0.004902272 0.004470011 0.005447237 -0.001882531 -0.005531388 -0.008121451 -0.001147833 0.001931468 -0.000769810 0.014152316 -0.001306513 0.002462789 -0.004782896 -0.002981815 0.003212218 0.010747487 0.008455899 -0.006683030 -0.002213228 -0.006094988 -0.008258763 -0.012419580 0.000914917 -0.015225811 0.000510280 0.005824428 0.001516073 -0.004111897 -0.003531452 0.006025773 0.000786487 -0.003227143 -0.004503046 -0.000418386 0.004286819 0.000883639 0.004061068 0.005013112 0.012505230 0.002468932 0.010248601 0.005428432 0.003958089 -0.002171012 -0.001983890 -0.003507173 -0.004617921 -0.005583286 -0.001613791 0.002687107 -0.005624417 -0.004600821 -0.006257144 -0.000906625 -0.009600528 -0.002579536 0.002710923 0.003689270 0.000216152 0.027571500 0.007997353 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1604.89050207162 -1604.89051689574 -0.000014824122 -1604.89051687310 0.000000022640 -1604.89051699091 -0.000000117811 -1604.89051703636 -0.000000045447 -1604.89051704334 -0.000000006979 -1604.89051704377 -0.000000000437 -1604.89051704366 0.000000000110 -1604.89051704373 -0.000000000068 -1604.89051704 9 1.597733564971e+03 -9.652205415249e+03 3.500721188921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403146 IEndB= 403146 NGot= 402653184 MDV= 402393771 LenX= 402393771 LenY= 402266594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -88.106186 -18.756884 -18.748351 -14.041670 -13.991111 -13.990167 -9.987290 -9.965646 -9.962272 -9.950402 -9.944967 -9.939724 -9.936982 -9.921474 -9.920761 -9.920526 -9.920379 -9.919714 -9.918935 -9.917597 -9.917196 -9.916997 -9.915302 -9.914987 -9.914607 -9.911306 -9.910463 -9.903784 -9.898381 -7.707666 -5.730614 -5.726055 -5.716869 -0.942623 -0.921771 -0.891886 -0.858930 -0.822395 -0.794930 -0.788446 -0.743096 -0.716148 -0.700653 -0.700343 -0.691507 -0.680925 -0.673578 -0.661737 -0.641363 -0.626128 -0.599541 -0.579461 -0.578040 -0.562144 -0.556388 -0.539771 -0.533303 -0.521666 -0.507898 -0.492153 -0.472619 -0.464264 -0.457060 -0.440098 -0.439210 -0.434663 -0.430424 -0.426131 -0.418094 -0.413646 -0.410338 -0.406171 -0.402197 -0.399848 -0.398010 -0.395552 -0.392758 -0.375493 -0.372388 -0.368887 -0.367856 -0.361540 -0.357111 -0.347703 -0.340371 -0.338719 -0.334521 -0.334040 -0.326497 -0.322480 -0.318865 -0.316705 -0.314078 -0.311579 -0.308151 -0.301356 -0.297170 -0.289638 -0.288620 -0.275190 -0.272943 -0.266584 -0.239654 -0.235913 -0.215721 -0.208515 -0.198376 -0.170223 -0.168557 -0.166040 -0.092627 -0.051588 -0.046246 -0.035578 -0.007345 0.004916 0.023735 0.032841 0.063593 0.073321 0.077397 0.082049 0.086943 0.089165 0.092747 0.096078 0.100273 0.104656 0.109488 0.113059 0.118134 0.119347 0.121036 0.124994 0.126579 0.132029 0.134908 0.137207 0.141074 0.145808 0.148494 0.149226 0.150410 0.152036 0.155797 0.162458 0.166972 0.171805 0.173941 0.180242 0.186963 0.187430 0.189224 0.192770 0.196823 0.202118 0.204310 0.206089 0.208446 0.211343 0.218323 0.222978 0.226110 0.230886 0.232085 0.236167 0.240976 0.246365 0.255601 0.258885 0.263165 0.271501 0.273342 0.276992 0.281182 0.285326 0.287846 0.291663 0.292229 0.299756 0.310076 0.314058 0.316298 0.323399 0.328315 0.333635 0.335435 0.339898 0.342989 0.347427 0.349525 0.354114 0.355187 0.355535 0.358206 0.363666 0.369714 0.374644 0.377460 0.380898 0.386535 0.389184 0.389906 0.391760 0.397125 0.404074 0.404953 0.413841 0.415142 0.416868 0.425467 0.429307 0.437396 0.440057 0.442973 0.447066 0.456057 0.460221 0.466451 0.470671 0.483306 0.487681 0.489173 0.494228 0.505709 0.509532 0.519222 0.526213 0.533053 0.544749 0.546049 0.558294 0.562802 0.570692 0.584414 0.604135 0.608689 0.613003 0.616045 0.619279 0.630388 0.643562 0.652088 0.656663 0.666895 0.679346 0.685434 0.703755 0.720164 0.727979 0.731477 0.741557 0.748982 0.759132 0.769080 0.785789 0.814117 0.819382 0.822577 0.838140 0.840447 0.863067 0.866034 0.874113 0.879788 0.894235 0.900357 0.907181 0.919245 0.923180 0.936579 0.945492 0.949627 0.951920 0.963393 0.966106 0.974660 0.985232 0.995049 1.004433 1.011971 1.024193 1.032861 1.038350 1.045806 1.061305 1.067535 1.079786 1.083265 1.096648 1.107764 1.110967 1.119641 1.125093 1.133195 1.142709 1.144889 1.158568 1.161029 1.171080 1.189458 1.208643 1.212807 1.229587 1.230328 1.242129 1.255285 1.270434 1.286614 1.294995 1.307005 1.341213 1.370907 1.396755 1.411051 1.458632 1.483240 1.515171 1.535160 1.590083 1.613683 1.653995 1.667655 5.123905 5.155125 5.257988 7.505869 22.275982 22.330128 22.476833 22.512205 22.515331 22.541010 22.551877 22.567194 22.579818 22.588042 22.595961 22.606644 22.624155 22.633591 22.647534 22.654035 22.668208 22.678729 22.680730 22.694280 22.723655 22.774824 22.787248 31.536470 31.543067 31.575100 41.478897 41.545834 191.774509 121.095898 29.119337 29.117266 22.046472 22.049302 22.049455 15.956738 15.955274 15.955651 15.953818 15.953886 15.959835 15.957861 15.953519 15.958313 15.958152 15.957036 15.952683 15.954385 15.954820 15.957904 15.957005 15.957583 15.954719 15.955594 15.956050 15.954216 15.956970 15.954622 18.392228 17.452473 17.459647 17.472635 2.618955 2.544210 1.788284 1.663173 1.808034 1.545858 1.632116 1.727601 1.513418 1.667828 1.632772 1.458324 1.581872 1.615243 1.635234 1.772353 1.682530 1.540458 1.534953 1.517492 1.599320 1.538440 1.554337 1.535980 1.431991 1.411278 1.271514 1.270088 1.422183 1.518603 1.338663 1.200118 1.378205 1.205870 1.143633 1.451912 1.222629 1.260054 1.204606 1.218815 1.229884 1.362934 1.079534 1.303905 1.418535 1.287976 1.329664 1.257673 1.341600 1.683789 1.240634 1.188416 1.345911 1.364549 1.407464 1.272340 1.423614 1.520131 1.355669 1.434048 1.489141 1.151028 1.386347 1.651811 1.478860 1.536586 1.426219 1.867337 1.495614 1.198610 1.302542 2.158621 1.565354 2.341009 1.703453 1.716816 1.648874 1.788057 1.491953 1.438770 1.576882 1.884782 1.890614 2.409895 1.477504 1.181547 1.375188 1.257284 1.236090 1.435307 1.588190 1.250531 1.266395 1.463804 1.376472 1.499754 1.335875 1.326448 1.323526 1.369313 1.369103 1.327139 1.239880 1.210407 1.194045 1.345169 1.321362 1.345496 1.291866 1.468198 1.413231 1.465771 1.416989 1.275656 1.361013 1.639482 1.417611 1.392151 1.470442 1.394011 1.320694 1.441052 1.443407 1.461328 1.203890 1.449546 1.557446 1.529103 1.327237 1.483313 1.331356 1.371612 1.364298 1.408674 1.442792 1.274224 1.891648 1.676690 1.472864 1.558623 1.602315 1.520471 1.410818 1.478388 1.515305 1.499176 1.779806 1.479277 1.511217 1.585151 1.561049 1.703156 1.489058 1.649841 1.888097 1.694498 2.034545 1.888815 1.653533 1.954816 1.880510 1.945370 1.679041 1.971750 1.981344 2.005906 1.925177 2.079394 1.863142 1.857267 1.939681 1.890679 1.969406 2.039526 1.961521 2.101473 2.271653 2.086761 2.080551 2.280558 1.916609 2.101296 2.163310 2.167418 2.136716 2.373610 2.147502 2.552036 2.078760 2.164965 2.220221 2.016850 2.077295 2.279703 2.488648 1.978982 2.047125 2.089763 1.808996 1.819585 2.048584 1.971969 2.993155 3.124940 2.459146 2.225852 2.589908 2.650926 2.141964 2.337621 2.269078 2.256738 2.127323 2.301933 2.205327 2.341885 2.276537 2.363681 2.447644 2.491172 2.453543 2.371450 2.513015 2.662130 2.504236 2.433166 2.543027 2.634384 2.823128 2.911804 2.522732 2.749449 3.007856 2.741741 2.865166 2.894226 2.822239 2.807730 2.827966 2.835190 2.900130 2.743350 2.965623 2.935131 2.919099 2.958505 2.882271 2.967412 2.944998 2.857633 2.857822 2.733879 2.543400 2.786606 2.901922 2.727077 2.786327 2.751363 2.700190 2.871476 2.691603 2.709960 2.865095 2.737452 2.736505 2.858493 2.839722 2.804281 2.648433 2.784466 2.959796 2.794106 2.820906 2.843511 2.693139 2.884538 2.818408 2.926126 3.055347 2.955278 2.847556 2.960092 2.959538 3.018576 3.053168 4.003740 3.980628 4.176784 4.453339 5.109973 13.849909 13.869435 13.872536 29.819706 57.409166 57.410202 57.403357 57.411595 57.409326 57.406973 57.408894 57.405707 57.412446 57.405917 57.388581 57.402966 57.388712 57.393655 57.384281 57.393268 57.384959 57.390676 57.390961 57.400170 57.400181 57.383359 57.385074 80.073150 80.072503 80.069758 105.852601 105.844734 495.351765 1.597733564971D+03 PT22282.700S 2017-04-22T18:16:07.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74102 1.22736 0.97782 1.00648 1.08051 0.85774 1.79747 1.80200 1.79769 0.21056 0.20996 0.21078 0.69393 0.75049 0.69474 0.50265 0.63725 0.54209 1.13228 0.85954 0.94175 0.90217 1.04548 1.29788 1.12357 0.27585 0.49582 0.36937 1.13250 0.85919 0.97393 0.85840 1.11325 1.03025 1.23735 0.35283 0.25909 0.40459 1.15937 0.83085 0.83152 0.75431 0.91445 1.18507 0.92843 0.06260 0.34414 0.04656 1.15937 0.83087 0.83271 0.74304 0.91164 1.19001 0.92572 0.05849 0.34970 0.05149 1.15903 0.83116 0.80096 0.76928 0.98951 1.03291 1.09314 0.12349 0.19535 0.28270 1.17426 0.81413 0.73099 0.62109 0.87131 0.90528 0.88487 0.06389 0.18226 0.12644 1.17428 0.81413 0.73184 0.62516 0.88527 0.93918 0.83238 0.09024 0.18336 0.11108 1.17428 0.81411 0.73212 0.62489 0.88349 0.93583 0.83479 0.09619 0.19031 0.11355 1.17426 0.81413 0.73078 0.62806 0.87024 0.90618 0.88588 0.07555 0.17898 0.12601 1.17429 0.81413 0.73288 0.61093 0.82503 0.91650 0.91394 0.05641 0.18220 0.12224 1.17423 0.81412 0.72226 0.64131 0.92092 0.87372 0.89169 0.22616 0.11727 0.13009 1.17427 0.81415 0.73697 0.59415 0.82955 0.92664 0.90749 0.06011 0.19578 0.09969 1.17423 0.81419 0.72934 0.65601 0.93546 0.87185 0.85998 0.17099 0.08666 0.12525 1.17433 0.81419 0.74727 0.60566 0.76548 0.92326 0.93100 0.05959 0.18199 0.17299 1.17431 0.81387 0.76133 0.26554 0.87259 0.82808 0.89762 -0.07300 0.02721 -0.21580 1.17431 0.81396 0.76121 0.28029 0.82811 0.86276 0.90948 -0.00079 0.03463 -0.20421 1.17430 0.81382 0.73858 0.69691 0.84481 0.89938 0.87815 0.13856 0.19150 0.07007 1.17428 0.81386 0.73628 0.69307 0.91557 0.84642 0.86908 0.12208 0.18854 0.03863 1.17426 0.81381 0.74468 0.59651 0.86252 0.87732 0.91270 0.15582 0.16615 0.19023 1.17428 0.81406 0.74880 0.50817 0.90468 0.84491 0.90180 0.04313 0.20467 0.19795 1.17432 0.81402 0.74974 0.54037 0.86410 0.85986 0.91459 0.09457 0.07602 0.20066 1.17427 0.81380 0.75671 0.40209 0.86702 0.88361 0.90488 0.02745 -0.14584 -0.09017 1.17433 0.81404 0.75167 0.52841 0.88511 0.83437 0.91654 0.03974 0.15164 0.19337 1.17432 0.81397 0.75256 0.54860 0.85407 0.89363 0.89143 0.17406 0.20554 0.12409 1.17436 0.81409 0.75361 0.52094 0.90078 0.82734 0.90329 0.06914 0.21659 0.08136 1.17434 0.81414 0.75350 0.51188 0.91859 0.82699 0.89374 0.16747 0.16109 0.02577 1.17458 0.81378 0.79254 0.32551 0.81161 0.80322 0.87081 0.11854 0.10428 0.10741 1.17417 0.81421 0.72750 0.71082 0.93127 0.93400 0.88654 0.23515 0.22549 0.17350 0.51798 0.28146 0.52323 0.27584 0.51868 0.26361 0.51839 0.28895 0.51927 0.26476 0.51840 0.30005 0.51721 0.27886 0.52239 0.27223 0.52038 0.28734 0.51883 0.24297 0.51979 0.24975 0.51905 0.22007 0.51757 0.28361 0.51756 0.24765 0.51821 0.24071 0.52062 0.26012 0.52211 0.27298 0.52885 0.26007 0.52287 0.24104 0.52126 0.22706 0.51762 0.23311 0.51776 0.23422 0.49974 0.15363 0.51341 0.20054 0.52018 0.24328 0.51974 0.24161 0.51084 0.25322 0.51090 0.25348 0.50858 0.22357 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 56 57 58 S O O N 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 H 0.259468 -0.443703 -0.221387 -0.057303 -0.053053 -0.277531 -0.374525 -0.386905 -0.399555 -0.390063 -0.348533 -0.511786 -0.338808 -0.423964 -0.375779 0.648256 0.540266 -0.446084 -0.397819 -0.494009 -0.342449 -0.288245 0.406171 -0.289218 -0.432268 -0.261495 -0.247498 0.077725 -0.812654 0.200556 0.200929 0.217707 0.192659 0.215965 0.181546 0.203928 0.205379 0.192271 0.238197 0.230461 0.260874 0.198824 0.234783 0.241078 0.219261 0.204906 0.211083 0.236089 0.251679 0.249275 0.248016 0.346631 0.286046 0.236542 0.238657 0.235935 0.235620 0.267852 0.00000 -13.99017 -9.98729 -9.96565 -9.96227 -9.95040 -9.94497 -9.93972 -9.93698 -9.92147 -9.92076 -9.92053 -9.92038 -9.91971 -9.91893 -9.91760 -9.91720 -9.91700 -9.91530 -9.91499 -9.91461 -9.91131 -9.91046 -9.90378 -9.89838 -7.70767 -5.73061 -5.72606 -5.71687 -0.94262 -0.92177 -0.89189 -0.85893 -0.82240 -0.79493 -0.78845 -0.74310 -0.71615 -0.70065 -0.70034 -0.69151 -0.68093 -0.67358 -0.66174 -0.64136 -0.62613 -0.59954 -0.57946 -0.57804 -0.56214 -0.55639 -0.53977 -0.53330 -0.52167 -0.50790 -0.49215 -0.47262 -0.46426 -0.45706 -0.44010 -0.43921 -0.43466 -0.43042 -0.42613 -0.41809 -0.41365 -0.41034 -0.40617 -0.40220 -0.39985 -0.39801 -0.39555 -0.39276 -0.37549 -0.37239 -0.36889 -0.36786 -0.36154 -0.35711 -0.34770 -0.34037 -0.33872 -0.33452 -0.33404 -0.32650 -0.32248 -0.31887 -0.31671 -0.31408 -0.31158 -0.30815 -0.30136 -0.29717 -0.28964 -0.28862 -0.27519 -0.27294 -0.26658 -0.23965 -0.23591 -0.21572 -0.20851 -0.19838 -0.17022 -0.16856 -0.16604 -0.09263 -0.05159 -0.04625 -0.03558 -0.00734 0.00492 0.02374 0.03284 0.06359 0.07332 0.07740 0.08205 0.08694 0.08917 0.09275 0.09608 0.10027 0.10466 0.10949 0.11306 0.11813 0.11935 0.12104 0.12499 0.12658 0.13203 0.13491 0.13721 0.14107 0.14581 0.14849 0.14923 0.15041 0.15204 0.15580 0.16246 0.16697 0.17181 0.17394 0.18024 0.18696 0.18743 0.18922 0.19277 0.19682 0.20212 0.20431 0.20609 0.20845 0.21134 0.21832 0.22298 0.22611 0.23089 0.23209 0.23617 0.24098 0.24636 0.25560 0.25888 0.26317 0.27150 0.27334 0.27699 0.28118 0.28533 0.28785 0.29166 0.29223 0.29976 0.31008 0.31406 0.31630 0.32340 0.32832 0.33363 0.33543 0.33990 0.34299 0.34743 0.34952 0.35411 0.35519 0.35554 0.35821 0.36367 0.36971 0.37464 0.37746 0.38090 0.38654 0.38918 0.38991 0.39176 0.39712 0.40407 0.40495 0.41384 0.41514 0.41687 0.42547 0.42931 0.43740 0.44006 0.44297 0.44707 0.45606 0.46022 0.46645 0.47067 0.48331 0.48768 0.48917 0.49423 0.50571 0.50953 0.51922 0.52621 0.53305 0.54475 0.54605 0.55829 0.56280 0.57069 0.58441 0.60413 0.60869 0.61300 0.61604 0.61928 0.63039 0.64356 0.65209 0.65666 0.66689 0.67935 0.68543 0.70376 0.72016 0.72798 0.73148 0.74156 0.74898 0.75913 0.76908 0.78579 0.81412 0.81938 0.82258 0.83814 0.84045 0.86307 0.86603 0.87411 0.87979 0.89424 0.90036 0.90718 0.91925 0.92318 0.93658 0.94549 0.94963 0.95192 0.96339 0.96611 0.97466 0.98523 0.99505 1.00443 1.01197 1.02419 1.03286 1.03835 1.04581 1.06131 1.06753 1.07979 1.08326 1.09665 1.10776 1.11097 1.11964 1.12509 1.13319 1.14271 1.14489 1.15857 1.16103 1.17108 1.18946 1.20864 1.21281 1.22959 1.23033 1.24213 1.25528 1.27043 1.28661 1.29499 1.30701 1.34121 1.37091 1.39676 1.41105 1.45863 1.48324 1.51517 1.53516 1.59008 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 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0.51737 0.23814 0.51364 0.23602 0.51391 0.23773 0.49008 0.16365 0.50888 0.20772 0.51576 0.25539 0.51511 0.25120 0.50525 0.25752 0.50460 0.25865 0.50580 0.23098 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 56 57 58 S O O N 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 H 0.232285 -0.456915 -0.226835 -0.106184 -0.087642 -0.298903 -0.358265 -0.367223 -0.375759 -0.368153 -0.333292 -0.430628 -0.316054 -0.405517 -0.335398 0.560102 0.476012 -0.400564 -0.344157 -0.481312 -0.323485 -0.274986 0.375933 -0.268655 -0.412264 -0.242707 -0.254125 0.092740 -0.793260 0.193006 0.196636 0.217513 0.191135 0.209653 0.174805 0.187078 0.199581 0.190136 0.224851 0.206305 0.240357 0.201561 0.219181 0.246261 0.209058 0.206008 0.193093 0.246383 0.244491 0.250337 0.248362 0.346276 0.283394 0.228855 0.233688 0.237236 0.236749 0.263219 0.00000 -6.06474504e-01 -1.90604153e+00 -3.58466062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5415 -4.8447 -0.9111 5.1650 -176.8496 -198.9743 -165.3806 -5.6154 11.5977 4.7868 3.5519 -18.5728 15.0209 -5.6154 11.5977 4.7868 -57.9937 -95.3441 -49.6446 -35.4391 -61.1723 86.7883 33.0551 19.8826 -19.2945 -18.8538 -12030.4746 -5328.3223 -1780.1173 192.9730 936.7068 -133.9464 -32.2858 194.7687 -94.0217 -3086.0896 -2125.4718 -987.4442 -24.3308 31.7551 55.6814 0 -1604.890517 3.954E-9 1.524E-5 2.6407175,-13.8084049,11.1676874,-4.1748961,8.6226196,3.5588872 C01[X(C23H29N3O2S1)] -0.6064745 -1.9060415 -0.3584661 @ 0.000010626 0.000019963 0.000013632 -0.000004682 0.000038747 0.000014783 -0.000000365 -0.000000654 0.000008197 0.000012219 -0.000038587 0.000015700 -0.000011013 0.000009170 0.000028729 0.000026615 -0.000025189 0.000031575 -0.000006851 0.000018506 0.000008911 -0.000011300 0.000005816 -0.000031041 -0.000016787 0.000006885 -0.000034044 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0.000005531 -0.000006839 -0.000003272 0.000000233 -0.000011485 0.000012128 -0.000007799 0.000002932 -0.000016754 0.000000572 -0.000000333 0.000007325 0.000006271 0.000009484 0.000016478 -0.000000303 0.000006621 -0.000001700 0.000006021 -0.000005957 -0.000001769 0.000011772 0.000011022 -0.000010816 -0.000002231 0.000019982 0.000003474 0.000001066 0.000007291 0.000006859 0.000011215 0.000000975 -0.000002477 -0.000009993 0.000005121 0.000000779 0.000000135 -0.000003684 0.000002457 -0.000000564 -0.000002271 -0.000006948 -0.000000054 0.000001825 0.000001461 -0.000005919 0.000004143 -0.000028481 -0.000008340 0.000005665 -0.000007113 -0.000005149 0.000008230 0.000004742 -0.000005944 0.000007750 -0.000001212 -0.000000203 0.000001064 -0.000001927 0.000002514 -0.000002167 -0.000000039 -0.000006305 -0.000007396 -0.000010893 0.000002684 382.3299999999997 AuxInfo=1/0/N:29,26,27,12,21,24,25,22,11,14,7,8,9,10,13,15,20,28,23,17,16,19,18,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58SOO1NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s6s12;s2s13;s6;s6;s1s16;s1s17;s16;s17;s18;s20;s19;s22s23;s21;s24s26;s3s23;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s2;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000017676 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H29N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.3299999999997 0 1 AuxInfo=1/0/N:29,26,27,12,21,24,25,22,11,14,7,8,9,10,13,15,20,28,23,17,16,19,18,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58SOO1NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s6s12;s2s13;s6;s6;s1s16;s1s17;s16;s17;s18;s20;s19;s22s23;s21;s24s26;s3s23;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s2;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23346.inp" -scrdir="/scratch/" chk=000017676-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000017676 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 32 16 16 14 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 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 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| 0.000250 0.000062 0.088859 0.022593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.846801e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2948.8601629927 356 824 356 110 110 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 58 58 58 1.00e+00 60 F C23H29N3O2S 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 0 0 0 382.3299999999997 AuxInfo=1/0/N:29,26,27,12,21,24,25,22,11,14,7,8,9,10,13,15,20,28,23,17,16,19,18,4,5,6,2,3,1/E:(11,12)(13,14)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1/rA:58SOO1NNNCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s6s12;s2s13;s6;s6;s1s16;s1s17;s16;s17;s18;s20;s19;s22s23;s21;s24s26;s3s23;s28;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s20;s21;s22;s24;s2;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2187752 0.0911919 0.0756382 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= 27966 NPrTT= 140351 LenC2= 23203 LenP2D= 69378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 4.38D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 324 325 327 329 329 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1604.36075041673 -1603.67051630331 0.690234113421 -1603.32196185575 0.348554447552 -1604.66799185368 -1.346029997931 -1604.83261761656 -0.164625762880 -1604.86900851620 -0.036390899641 -1604.88859505306 -0.019586536853 -1604.89000298982 -0.001407936758 -1604.89040035517 -0.000397365350 -1604.89042079832 -0.000020443151 -1604.89043353983 -0.000012741517 -1604.89037239825 0.000061141584 -1604.89038184725 -0.000009448999 -1604.89037357149 0.000008275763 -1604.89038499644 -0.000011424958 -1604.89038536079 -0.000000364345 -1604.89038536932 -0.000000008531 -1604.89038536976 -0.000000000443 -1604.89038537000 -0.000000000239 -1604.89038537004 -0.000000000038 -1604.89038537 20 1.597734251719e+03 -9.652206710001e+03 3.500721909919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403738 IEndB= 403738 NGot= 402653184 MDV= 402393179 LenX= 402393179 LenY= 402266002 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652244 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 177 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.71D-14 1.00D-09 XBig12= 6.92D+02 9.01D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.71D-14 1.00D-09 XBig12= 1.19D+02 1.59D+00. 176 vectors produced by pass 2 Test12= 2.71D-14 1.00D-09 XBig12= 1.25D+00 1.36D-01. 175 vectors produced by pass 3 Test12= 2.71D-14 1.00D-09 XBig12= 6.30D-04 1.63D-03. 111 vectors produced by pass 4 Test12= 2.71D-14 1.00D-09 XBig12= 9.66D-08 2.01D-05. 8 vectors produced by pass 5 Test12= 2.71D-14 1.00D-09 XBig12= 9.74D-12 3.21D-07. 3 vectors produced by pass 6 Test12= 2.71D-14 1.00D-09 XBig12= 4.16D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 827 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.091 -83.540 283.698 -25.074 -25.373 251.635 610.860 -187.743 530.093 -77.684 -68.625 530.157 (Enter /mnt/data/applications/G09/g09/l716.exe) PT20251.300S 2017-04-22T19:41:05.000+02:00 -88.10616 -18.75688 -18.74835 -14.04166 -13.99110 -13.99016 -9.98729 -9.96564 -9.96226 -9.95039 -9.94496 -9.93972 -9.93698 -9.92147 -9.92076 -9.92053 -9.92038 -9.91971 -9.91893 -9.91759 -9.91720 -9.91700 -9.91530 -9.91498 -9.91460 -9.91130 -9.91046 -9.90378 -9.89838 -7.70764 -5.73059 -5.72603 -5.71684 -0.94263 -0.92177 -0.89188 -0.85893 -0.82239 -0.79492 -0.78844 -0.74309 -0.71615 -0.70065 -0.70034 -0.69151 -0.68092 -0.67358 -0.66173 -0.64136 -0.62612 -0.59954 -0.57946 -0.57804 -0.56214 -0.55638 -0.53977 -0.53330 -0.52167 -0.50789 -0.49215 -0.47262 -0.46426 -0.45706 -0.44009 -0.43921 -0.43466 -0.43042 -0.42613 -0.41809 -0.41365 -0.41034 -0.40617 -0.40220 -0.39985 -0.39801 -0.39555 -0.39275 -0.37549 -0.37238 -0.36888 -0.36786 -0.36154 -0.35711 -0.34770 -0.34037 -0.33872 -0.33452 -0.33404 -0.32650 -0.32248 -0.31886 -0.31670 -0.31408 -0.31158 -0.30815 -0.30136 -0.29717 -0.28964 -0.28862 -0.27519 -0.27294 -0.26657 -0.23965 -0.23591 -0.21572 -0.20850 -0.19838 -0.17022 -0.16855 -0.16604 -0.09263 -0.05159 -0.04624 -0.03557 -0.00734 0.00492 0.02374 0.03285 0.06360 0.07333 0.07740 0.08205 0.08694 0.08917 0.09274 0.09607 0.10028 0.10466 0.10949 0.11306 0.11813 0.11935 0.12104 0.12499 0.12658 0.13203 0.13491 0.13720 0.14108 0.14581 0.14850 0.14923 0.15041 0.15203 0.15580 0.16246 0.16699 0.17181 0.17394 0.18024 0.18695 0.18743 0.18923 0.19277 0.19683 0.20212 0.20431 0.20608 0.20845 0.21134 0.21832 0.22298 0.22612 0.23089 0.23209 0.23618 0.24099 0.24637 0.25561 0.25889 0.26317 0.27151 0.27334 0.27700 0.28121 0.28533 0.28786 0.29169 0.29223 0.29977 0.31007 0.31409 0.31631 0.32342 0.32832 0.33364 0.33542 0.33991 0.34299 0.34744 0.34955 0.35412 0.35519 0.35554 0.35821 0.36367 0.36972 0.37465 0.37747 0.38089 0.38656 0.38919 0.38991 0.39176 0.39714 0.40410 0.40498 0.41384 0.41515 0.41686 0.42548 0.42931 0.43740 0.44006 0.44298 0.44707 0.45607 0.46022 0.46645 0.47069 0.48331 0.48769 0.48917 0.49423 0.50572 0.50957 0.51924 0.52622 0.53303 0.54476 0.54604 0.55829 0.56278 0.57068 0.58443 0.60414 0.60870 0.61301 0.61604 0.61929 0.63039 0.64358 0.65209 0.65667 0.66690 0.67936 0.68545 0.70378 0.72017 0.72797 0.73148 0.74156 0.74898 0.75914 0.76908 0.78579 0.81412 0.81939 0.82262 0.83815 0.84045 0.86306 0.86606 0.87413 0.87981 0.89423 0.90036 0.90719 0.91925 0.92318 0.93656 0.94550 0.94963 0.95194 0.96340 0.96611 0.97467 0.98523 0.99504 1.00445 1.01198 1.02420 1.03288 1.03835 1.04581 1.06130 1.06754 1.07979 1.08328 1.09666 1.10778 1.11098 1.11965 1.12508 1.13321 1.14273 1.14489 1.15857 1.16104 1.17109 1.18946 1.20865 1.21281 1.22960 1.23033 1.24214 1.25528 1.27044 1.28662 1.29503 1.30698 1.34121 1.37090 1.39675 1.41106 1.45863 1.48325 1.51515 1.53516 1.59008 1.61370 1.65400 1.66765 5.12393 5.15516 5.25801 7.50589 22.27599 22.33013 22.47683 22.51220 22.51533 22.54102 22.55188 22.56720 22.57982 22.58805 22.59596 22.60664 22.62416 22.63359 22.64754 22.65404 22.66821 22.67873 22.68073 22.69429 22.72366 22.77483 22.78725 31.53648 31.54307 31.57511 41.47889 41.54584 191.77454 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 56 57 58 S O O N 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 H 0.232214 -0.456928 -0.226822 -0.106184 -0.087668 -0.299100 -0.358236 -0.367191 -0.375776 -0.368129 -0.333219 -0.430762 -0.316081 -0.405482 -0.335314 0.560310 0.476086 -0.400581 -0.344286 -0.481216 -0.323322 -0.274984 0.375804 -0.268743 -0.412169 -0.242763 -0.254098 0.092704 -0.793243 0.192989 0.196647 0.217487 0.191089 0.209677 0.174769 0.187081 0.199597 0.190160 0.224818 0.206325 0.240363 0.201564 0.219189 0.246244 0.209092 0.205982 0.193074 0.246449 0.244439 0.250340 0.248381 0.346273 0.283379 0.228870 0.233674 0.237243 0.236752 0.263229 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 29 S O O N N N C C C C C C C C C C C C C C C C C C C C C C C 0.232214 -0.110655 -0.226822 -0.106184 -0.087668 -0.299100 0.031400 0.041386 0.008671 0.018549 0.081760 0.015926 0.104672 0.049853 0.063742 0.560310 0.476086 -0.400581 -0.344286 -0.234767 -0.078884 -0.024644 0.375804 -0.020362 -0.128790 -0.013893 -0.020424 0.092704 -0.056019 0.00029 5.30206851e-01 -1.94888970e+00 2.22503968e-01 3.73091433e+02 -8.35398190e+01 2.83698326e+02 -2.50744082e+01 -2.53725537e+01 2.51635054e+02 -12.3541 -5.8488 -1.9929 -0.5986 -0.0127 2.7116 4.7038 10.8160 22.8490 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.4906 10.0421 22.7994 29.9988 39.0318 45.1134 49.5300 54.6485 68.9271 86.5196 100.3302 115.1318 130.7033 140.3429 159.8916 181.5063 196.9656 224.6294 247.4216 253.4173 256.0361 260.5726 275.1211 285.1968 296.3545 316.6074 328.5919 342.1233 353.1029 374.5571 388.3492 398.2392 409.5556 427.5723 434.0537 446.8405 457.7601 480.6152 485.8265 492.7996 513.7249 529.7239 548.2659 585.0133 607.7758 612.8922 619.2835 644.5033 663.1452 696.2888 718.3573 728.1147 735.9168 753.7391 768.5381 779.8763 818.7720 832.7942 842.9292 846.9894 847.8219 866.5455 876.3054 916.2569 929.9000 930.6435 947.0391 972.3386 974.9966 975.7828 980.7355 995.6496 998.4618 1021.2047 1025.5112 1029.7620 1036.9980 1040.1097 1052.4978 1056.0318 1071.5787 1085.5330 1089.8076 1096.8624 1104.8794 1125.9783 1135.8667 1139.4116 1142.4766 1146.6868 1156.5658 1174.2880 1191.7530 1195.1618 1210.8851 1212.7932 1235.2777 1249.7066 1252.4222 1268.4210 1272.1156 1278.4006 1281.2660 1288.6518 1299.3929 1305.4125 1322.2736 1329.7227 1333.5255 1345.3263 1351.7086 1363.1489 1366.7178 1367.2293 1374.9523 1380.2923 1387.7067 1388.1869 1405.8421 1416.7312 1430.3378 1447.6575 1453.3541 1453.7859 1457.0148 1460.8025 1463.4191 1464.0798 1465.4419 1473.7479 1476.7687 1480.2217 1484.0996 1486.3830 1555.0953 1572.6718 1583.6867 1600.3375 1608.1368 2836.5606 2847.0013 2866.3025 2872.8291 2887.4732 2892.9900 2950.2142 2969.8579 2979.7263 2993.4460 3006.8561 3029.3075 3030.2377 3034.8818 3037.6905 3045.8220 3048.8420 3052.6931 3063.7343 3086.5201 3123.7494 3133.5414 3143.0175 3143.5030 3160.2661 3168.7207 3171.4742 3172.4507 3577.1696 5.4118 5.8733 3.2149 4.4101 4.1332 3.1465 4.4900 4.0478 4.6133 6.6674 3.3290 4.2281 4.6502 3.9876 1.0537 3.3782 4.2955 2.8552 4.2284 2.0194 1.2064 3.3683 4.3192 6.1862 3.5834 2.6261 2.5968 3.1423 5.6980 2.6791 3.2439 4.0339 2.2350 3.6602 3.2877 3.8248 3.6720 3.9238 3.2445 4.2196 3.6834 3.5724 4.0279 4.4211 2.4152 4.7736 4.3308 3.2477 6.1045 5.3937 3.4017 3.3147 2.6249 1.4042 4.1019 3.4502 1.1642 1.9060 1.3292 1.5160 1.3993 2.5739 1.6369 3.2347 1.3995 2.3761 2.0026 1.3302 1.3513 5.5534 2.2113 2.5435 2.5281 5.8128 1.8625 2.5064 3.4471 2.1702 1.8368 1.8877 2.0065 2.2482 2.4164 2.6556 2.1802 1.5827 2.1972 2.2610 1.4916 2.8006 1.7303 1.0655 1.0764 1.2167 1.3628 1.2767 2.1485 1.5127 1.7688 1.4395 1.3636 1.8382 2.1038 1.2872 1.3529 1.2763 1.9945 1.3278 1.3729 1.3891 1.3832 1.4646 1.4179 1.4027 4.4803 1.4455 1.8185 3.8601 3.1112 1.4840 2.3032 1.1159 1.0826 1.0805 1.0956 1.1354 1.0780 1.4669 1.4551 1.0829 1.1048 1.8552 1.3946 1.0831 7.1542 6.1986 6.8322 7.6140 6.9928 1.0711 1.0700 1.0703 1.0698 1.0699 1.0694 1.0563 1.0678 1.0378 1.0643 1.1024 1.0895 1.0899 1.0872 1.0907 1.0880 1.0931 1.0984 1.0970 1.0924 1.0987 1.0852 1.0904 1.0889 1.0933 1.0919 1.0938 1.0999 1.0666 0.0000 0.0003 0.0010 0.0023 0.0037 0.0038 0.0065 0.0071 0.0129 0.0294 0.0197 0.0330 0.0468 0.0463 0.0159 0.0656 0.0982 0.0849 0.1525 0.0764 0.0466 0.1347 0.1926 0.2965 0.1854 0.1551 0.1652 0.2167 0.4186 0.2215 0.2882 0.3769 0.2209 0.3943 0.3649 0.4499 0.4533 0.5340 0.4512 0.6038 0.5727 0.5906 0.7134 0.8915 0.5256 1.0565 0.9786 0.7948 1.5817 1.5407 1.0343 1.0354 0.8376 0.4700 1.4275 1.2364 0.4598 0.7788 0.5564 0.6408 0.5926 1.1387 0.7406 1.6000 0.7130 1.2125 1.0583 0.7410 0.7568 3.1154 1.2531 1.4855 1.4849 3.5716 1.1540 1.5659 2.1840 1.3833 1.1988 1.2403 1.3575 1.5609 1.6909 1.8824 1.5681 1.1823 1.6702 1.7295 1.1471 2.1697 1.3637 0.8656 0.9008 1.0240 1.1773 1.1064 1.9316 1.3920 1.6347 1.3646 1.3002 1.7700 2.0348 1.2594 1.3459 1.2814 2.0546 1.3832 1.4384 1.4813 1.4890 1.6035 1.5605 1.5449 4.9904 1.6226 2.0633 4.3827 3.6228 1.7549 2.7763 1.3779 1.3473 1.3455 1.3703 1.4276 1.3602 1.8526 1.8411 1.3857 1.4196 2.3950 1.8098 1.4098 10.1935 9.0328 10.0960 11.4892 10.6548 5.0777 5.1100 5.1809 5.2021 5.2557 5.2734 5.4166 5.5489 5.4291 5.6190 5.8724 5.8906 5.8963 5.8997 5.9299 5.9469 5.9865 6.0306 6.0665 6.1313 6.3168 6.2783 6.3465 6.3399 6.4336 6.4596 6.4817 6.5221 8.0417 0.1898 0.1348 3.0319 0.7799 0.2001 9.6757 1.9444 2.2655 0.5710 3.7376 0.1015 1.6668 0.4035 0.9286 0.3816 5.9639 2.7546 1.9292 3.1071 28.3108 119.6424 5.4985 2.7033 0.6494 6.3127 8.1561 6.6915 4.3789 1.4491 12.9467 7.5828 4.1352 0.1281 9.3051 2.2033 0.9750 12.8985 6.0644 3.0682 4.8040 0.0597 1.5035 0.2145 9.2007 1.7032 6.0731 4.1237 12.0942 3.9547 4.6869 1.5611 0.8396 38.6533 79.8908 5.8896 22.9411 0.4818 3.8662 33.2171 0.7997 0.5230 6.3751 28.7389 9.9688 2.3771 10.2924 28.2290 0.8228 3.2971 110.2130 44.7705 3.0846 24.4628 39.0992 3.2479 14.2366 6.3154 0.8788 0.6149 0.4648 6.3877 5.2176 1.8487 18.5124 3.1772 14.7899 24.0516 22.1300 19.5192 46.8746 9.2704 0.7611 5.4980 15.2769 36.5034 47.1618 123.0013 60.8219 14.1929 17.7923 20.1096 36.8995 42.2275 5.2837 45.4697 2.0952 204.1604 6.0519 13.4883 8.0185 1.4663 6.4920 31.8435 32.9459 16.0615 2.5429 1.6781 3.3718 68.9974 0.2664 20.6428 67.5554 1.1320 0.0796 4.7248 42.5836 12.6190 128.8239 63.3823 8.8695 1.8144 19.6971 28.7346 5.7013 207.9960 17.4290 15.1946 68.4273 43.8085 59.5722 74.1028 47.2588 62.7915 174.6194 138.4486 59.4132 37.1483 3.6890 47.1842 43.7476 9.3183 19.1610 64.7726 44.5840 21.0692 67.4329 44.6597 11.6819 6.4482 18.0455 2.0092 8.4451 3.8278 21.6233 7.9184 0.4562 22.7440 3.7996 16 8 8 7 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 1 0.10 0.03 0.03 -0.02 0.10 0.22 -0.09 -0.09 -0.11 -0.01 0.01 -0.05 -0.02 0.02 0.03 0.02 -0.02 -0.02 0.00 -0.02 -0.07 -0.04 0.05 -0.02 0.01 -0.03 -0.01 -0.03 0.04 0.04 -0.01 0.02 -0.09 0.00 -0.03 -0.10 0.00 0.03 0.10 0.00 -0.04 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