Gaussian 09 GINC-KIMIK2132 CBGUSER 000049633 EM64L-G09RevD.01 17-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 322.25159999999977 0 1 AuxInfo=1/0/N:13,11,25,26,23,24,7,9,5,21,22,19,20,8,6,10,4,17,18,14,15,12,16,3,2,1/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,23.3,25.1/rA:53OO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s1s6;s3;;s10;s12;s12;s1s2s12;s14;s15s17;s14;s15;s17;s18;s19;s20;s21s23;s22s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-581.inp" -scrdir="/scratch/" chk=000049633.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049633 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 3 3 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 12 13 13 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 10 16 16 4 8 11 5 6 27 7 28 29 10 30 31 9 32 33 9 34 35 36 37 13 38 39 40 41 14 15 16 42 43 44 45 17 19 18 20 18 21 22 23 46 24 47 25 48 26 49 25 50 26 51 52 53 1.4312 1.3634 1.2236 1.4813 1.4736 1.4658 1.5422 1.5354 1.0992 1.5231 1.0935 1.0978 1.53 1.0962 1.0974 1.5207 1.0969 1.0956 1.527 1.0971 1.0983 1.0974 1.0958 1.5227 1.0942 1.0966 1.094 1.0958 1.5188 1.5185 1.4946 1.0964 1.096 1.0941 1.0951 1.4136 1.3853 1.4136 1.3852 1.4473 1.3852 1.3853 1.3961 1.0845 1.3959 1.0844 1.398 1.0848 1.3979 1.0849 1.4051 1.0868 1.405 1.0868 1.0871 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 8 3 3 3 5 5 6 4 4 4 7 7 28 4 4 4 10 10 30 5 5 5 9 9 32 3 3 3 9 9 34 7 7 7 8 8 36 1 1 1 6 6 13 3 3 3 39 39 40 14 14 14 15 15 16 10 10 10 43 43 44 12 12 17 12 12 18 1 1 2 14 14 18 15 15 17 14 14 23 15 15 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 8 11 11 5 6 27 6 27 27 7 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 9 34 35 34 35 35 8 36 37 36 37 37 6 13 38 13 38 38 39 40 41 40 41 41 15 16 42 16 42 42 43 44 45 44 45 45 17 19 19 18 20 20 2 12 12 18 21 21 17 22 22 23 46 46 24 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 115.4483 111.1726 112.5262 109.1336 110.3141 112.6785 108.4684 108.1346 108.2796 108.8674 111.9384 111.7018 110.28 105.8866 109.4342 107.4071 112.2622 109.5502 110.3887 107.1797 109.9446 107.344 110.1746 109.6394 110.1264 109.6476 110.0778 107.1225 111.8128 109.7639 110.6532 107.6781 109.61 107.1695 110.9867 109.6159 109.7459 109.6565 109.7821 106.9676 109.1206 108.8431 109.7685 111.2241 110.8453 106.9973 110.6854 111.441 112.1396 105.2299 108.0317 109.0253 101.7349 112.3828 108.2983 112.3869 110.3643 111.2412 110.9503 112.5008 110.8861 106.7435 108.403 107.1429 110.3792 128.2915 121.3252 110.3887 128.2774 121.33 126.4159 109.5339 124.0501 108.7507 120.5749 130.6743 108.746 120.5662 130.6877 118.0694 121.3091 120.6213 118.0675 121.4141 120.518 118.3013 121.6329 120.0657 118.3031 121.6259 120.071 120.7852 119.699 119.5158 120.7928 119.7003 119.5069 120.9427 119.6124 119.4448 120.9389 119.6101 119.4509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 10 10 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 3 3 6 6 6 27 27 27 3 3 3 5 5 5 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 1 1 1 6 6 6 38 38 38 15 15 16 16 42 42 14 14 16 16 42 42 14 14 15 15 42 42 12 12 19 19 12 12 17 17 12 12 20 20 12 12 18 18 14 14 21 21 14 14 18 18 15 15 17 17 14 14 46 46 15 15 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 51 51 1 1 1 1 1 3 3 3 3 3 3 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 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 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 24 24 24 24 10 10 10 16 16 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 6 13 38 2 12 5 6 27 5 6 27 9 34 35 9 34 35 39 40 41 39 40 41 7 28 29 7 28 29 7 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 1 13 38 1 13 38 1 13 38 8 36 37 8 36 37 8 36 37 7 36 37 7 36 37 7 36 37 43 44 45 43 44 45 43 44 45 17 19 17 19 17 19 18 20 18 20 18 20 1 2 1 2 1 2 18 21 18 21 23 46 23 46 17 22 17 22 24 47 24 47 15 22 15 22 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 53 179.4857 -58.9696 57.8303 -29.9941 149.9793 57.6606 178.6177 -60.7805 -179.5758 -58.6186 61.9832 -58.8539 -178.2845 63.6385 176.449 57.0184 -61.0586 -174.8618 68.3975 -54.1423 -50.9603 -167.7011 69.7591 -55.5859 -174.1351 66.5032 -179.2185 62.2323 -57.1295 62.9706 -55.5786 -174.9403 179.7311 60.7809 -57.2191 -58.075 -177.0253 64.9747 59.3583 -59.5919 -177.5919 53.3142 -67.4467 174.9267 175.2592 54.4983 -63.1283 -69.2575 169.9817 52.355 -58.2858 -178.375 62.7148 62.0475 -58.0417 -176.9519 178.4149 58.3257 -60.5845 -53.0842 68.1937 -174.6065 67.6717 -171.0504 -53.8505 -174.7255 -53.4476 63.7522 56.45 -64.8041 177.951 177.103 55.8489 -61.396 -66.6361 172.1099 54.865 -52.7271 66.7776 -173.2524 67.5263 -172.969 -52.9991 -171.283 -51.7782 68.1917 0.2071 179.4715 -120.2059 59.0585 116.505 -64.2307 -0.2025 -179.4788 120.2076 -59.0687 -114.9835 65.7402 -152.914 27.0602 93.0373 -86.9886 -31.2881 148.686 -0.1425 179.738 -179.4666 0.4139 -179.6031 0.557 -0.4104 179.7497 0.1305 -179.7818 179.4654 -0.447 179.6482 -0.581 0.4424 -179.7868 0.0075 179.9079 -179.8569 0.0435 -0.1616 179.936 179.6892 -0.2132 0.1658 -179.9295 -179.7247 0.1801 0.1731 -179.8708 -179.9858 -0.0297 -0.1766 179.8424 -179.9495 0.0695 -0.0727 -179.9781 179.8313 -0.0741 0.0968 179.9862 -179.8095 0.0799 0.0678 179.9734 -179.8884 0.0172 -0.0927 -179.9823 179.8883 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 18596 LenP2D= 56730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.66D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00327 0.00404 0.00534 0.00624 0.00703 0.00839 0.00863 0.00956 0.01333 0.01399 0.01526 0.01751 0.01800 0.01849 0.01964 0.02062 0.02063 0.02092 0.02093 0.02098 0.02100 0.02203 0.02205 0.02211 0.02213 0.02217 0.02218 0.02296 0.02935 0.03119 0.03562 0.03992 0.04135 0.04223 0.04495 0.04601 0.04781 0.04919 0.05059 0.05210 0.05298 0.05529 0.05612 0.05657 0.05684 0.05721 0.06037 0.06332 0.06828 0.07014 0.07168 0.07499 0.07910 0.08005 0.08266 0.08334 0.08914 0.09049 0.09270 0.10773 0.12042 0.12646 0.13408 0.14564 0.15671 0.15841 0.15931 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16026 0.16167 0.16273 0.17352 0.18422 0.19601 0.20202 0.20599 0.21826 0.21999 0.22000 0.22604 0.22713 0.24431 0.24462 0.24832 0.24914 0.25052 0.26175 0.27950 0.28280 0.29077 0.29267 0.29378 0.29447 0.29772 0.30158 0.30934 0.32126 0.33370 0.33771 0.33851 0.33911 0.33940 0.33973 0.34007 0.34031 0.34055 0.34077 0.34127 0.34140 0.34151 0.34181 0.34258 0.34262 0.34269 0.34341 0.34397 0.34510 0.35035 0.35159 0.35174 0.35188 0.35280 0.35416 0.35428 0.35470 0.35919 0.36303 0.37119 0.37782 0.38114 0.40389 0.40860 0.42743 0.42799 0.43710 0.44223 0.45809 0.46124 0.47349 0.47385 0.47800 0.48972 0.52911 0.92944 RFO step: Lambda=-5.41901354D-08. 1 2 0.00054488 0.00000024 0.00000019 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 2.86136 2.64457 2.36081 2.83452 2.81343 2.79897 2.92895 2.93074 2.12413 2.91599 2.08959 2.09504 2.89920 2.08917 2.09501 2.91194 2.09862 2.09078 2.90675 2.09046 2.12397 2.09204 2.09221 2.89947 2.08716 2.08729 2.08238 2.11662 2.88542 2.90610 2.89774 2.09128 2.08769 2.08356 2.08904 2.69477 2.65277 2.69527 2.65303 2.78856 2.66813 2.66825 2.67873 2.07087 2.67949 2.07075 2.67274 2.07071 2.67366 2.07054 2.67832 2.07045 2.67799 2.07093 2.07081 2.07078 2.03960 1.95180 1.98342 1.92010 1.91580 1.91838 1.91202 1.94708 1.88668 1.88314 1.96236 1.90888 1.89102 1.90822 1.91163 1.87990 2.02551 1.92094 1.88659 1.87022 1.88245 1.87240 1.92218 1.91005 1.92269 1.90737 1.93740 1.86309 1.94964 1.88223 1.93843 1.92039 1.90155 1.86992 1.91690 1.91649 1.93642 1.90053 1.91184 1.88102 1.84761 1.89668 1.86615 1.97111 1.96234 1.91472 1.89923 1.93961 1.97641 1.87298 1.88276 1.88928 1.78843 1.99520 1.94751 1.94164 1.92260 1.86875 1.93244 1.93323 1.91704 1.90536 1.88923 1.88538 1.92436 2.24994 2.10881 1.91791 2.25111 2.11417 2.16078 1.90861 2.21339 1.89654 2.10099 2.28565 1.89743 2.09649 2.28925 2.07345 2.11185 2.09786 2.07027 2.10759 2.10533 2.07292 2.11109 2.09917 2.07435 2.10965 2.09918 2.10363 2.09123 2.08832 2.10378 2.09089 2.08851 2.10655 2.09049 2.08614 2.10729 2.08959 2.08630 2.74917 -1.41209 0.65349 0.01234 -3.10066 0.99058 3.13838 -1.07850 -3.10577 -0.95797 1.10834 -1.04121 3.12968 1.08569 3.02059 0.90828 -1.13570 -3.06349 1.16098 -0.96997 -0.85983 -2.91855 1.23369 -0.95173 -3.07503 1.16351 -3.08252 1.07738 -0.96728 1.13294 -0.99036 -3.03501 -3.04434 1.11171 -0.92810 -0.91505 -3.04218 1.20119 1.15480 -0.97233 -3.01215 0.94255 -1.15460 3.08532 3.06621 0.96907 -1.07419 -1.16085 3.02519 0.98193 -1.03679 -3.11007 0.99482 1.11701 -0.95628 -3.13457 3.12795 1.05466 -1.12363 -0.94712 1.14234 -3.06334 1.15164 -3.04209 -0.96458 -3.08124 -0.99178 1.08573 1.00713 -1.09203 3.13804 3.09711 0.99794 -1.05517 -1.14087 3.04314 0.99003 -1.03746 1.07889 -3.12302 1.00710 3.12345 -1.07846 -3.07211 -0.95576 1.12552 -0.01375 3.14100 -2.11649 1.03825 2.04295 -1.08549 0.00802 -3.13412 2.14743 -0.99471 -2.06629 1.07475 -2.60942 0.56185 1.65856 -1.45335 -0.44297 2.72830 0.01459 -3.12519 -3.13893 0.00448 3.12329 -0.02598 -0.00393 3.12999 0.00019 3.13642 -3.14091 -0.00468 -3.13824 0.00340 0.00275 -3.13880 -0.00916 3.13859 3.13036 -0.00507 -0.00187 3.14146 -3.14118 0.00214 0.00425 -3.13970 3.13910 -0.00485 0.00089 3.13980 -3.13309 0.00582 -0.00054 -3.14117 3.14101 0.00038 -0.00115 -3.14039 3.13872 -0.00052 -0.00209 3.13810 -3.14134 -0.00115 0.00167 3.14091 -3.13725 0.00199 0.00023 -3.13996 3.14086 0.00067 -0.00009 0.00003 -0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 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-0.00042 -0.00033 -0.00029 -0.00049 -0.00041 -0.00036 0.00012 0.00025 0.00020 0.00014 0.00027 0.00022 0.00014 0.00027 0.00022 0.00039 0.00051 0.00068 0.00038 0.00050 0.00067 0.00037 0.00049 0.00066 -0.00032 -0.00031 -0.00034 -0.00041 -0.00040 -0.00043 -0.00043 -0.00042 -0.00045 0.00019 0.00020 0.00017 0.00013 0.00014 0.00010 0.00015 0.00016 0.00013 0.00140 0.00127 0.00160 0.00140 0.00127 0.00160 0.00132 0.00119 0.00152 0.00000 0.00000 -0.00010 -0.00010 0.00010 0.00009 0.00001 -0.00009 -0.00002 -0.00012 -0.00011 -0.00022 -0.00025 -0.00020 -0.00032 -0.00027 -0.00032 -0.00028 -0.00002 -0.00008 -0.00001 -0.00007 0.00001 0.00006 0.00001 0.00006 -0.00002 -0.00014 0.00007 -0.00005 0.00017 0.00015 0.00005 0.00004 0.00003 0.00016 0.00009 0.00023 0.00008 0.00011 0.00000 0.00004 0.00002 -0.00004 -0.00013 -0.00019 0.00005 0.00007 0.00000 0.00002 -0.00004 -0.00007 -0.00002 -0.00005 -0.00002 -0.00002 -0.00005 -0.00006 0.00000 0.00000 0.00006 0.00005 -0.00005 -0.00004 -0.00007 -0.00006 0.00001 0.00001 0.00004 0.00005 2.86097 2.64464 2.36074 2.83453 2.81344 2.79897 2.92896 2.93079 2.12409 2.91598 2.08956 2.09504 2.89926 2.08920 2.09498 2.91193 2.09863 2.09078 2.90674 2.09043 2.12391 2.09203 2.09221 2.89956 2.08712 2.08726 2.08237 2.11659 2.88536 2.90599 2.89779 2.09131 2.08771 2.08355 2.08901 2.69478 2.65279 2.69529 2.65303 2.78855 2.66812 2.66826 2.67872 2.07087 2.67949 2.07075 2.67274 2.07070 2.67366 2.07053 2.67833 2.07045 2.67801 2.07093 2.07081 2.07078 2.03962 1.95186 1.98336 1.91999 1.91589 1.91839 1.91197 1.94704 1.88661 1.88318 1.96235 1.90884 1.89105 1.90832 1.91157 1.87988 2.02564 1.92095 1.88649 1.87008 1.88254 1.87241 1.92210 1.91004 1.92279 1.90730 1.93745 1.86308 1.94961 1.88219 1.93848 1.92039 1.90154 1.86994 1.91685 1.91648 1.93640 1.90057 1.91189 1.88100 1.84776 1.89661 1.86627 1.97087 1.96244 1.91468 1.89924 1.93962 1.97639 1.87297 1.88277 1.88930 1.78848 1.99511 1.94758 1.94174 1.92263 1.86861 1.93219 1.93342 1.91712 1.90528 1.88916 1.88550 1.92435 2.24998 2.10879 1.91788 2.25113 2.11417 2.16081 1.90850 2.21347 1.89651 2.10103 2.28565 1.89744 2.09649 2.28924 2.07345 2.11186 2.09785 2.07026 2.10757 2.10536 2.07291 2.11108 2.09919 2.07435 2.10964 2.09919 2.10366 2.09120 2.08832 2.10379 2.09090 2.08849 2.10654 2.09050 2.08614 2.10729 2.08960 2.08629 2.74949 -1.41201 0.65355 0.01254 -3.10042 0.99029 3.13811 -1.07874 -3.10620 -0.95838 1.10796 -1.04107 3.12985 1.08584 3.02084 0.90857 -1.13544 -3.06297 1.16151 -0.96946 -0.85936 -2.91806 1.23415 -0.95157 -3.07496 1.16360 -3.08241 1.07739 -0.96724 1.13305 -0.99034 -3.03497 -3.04487 1.11127 -0.92849 -0.91547 -3.04251 1.20090 1.15430 -0.97274 -3.01251 0.94267 -1.15434 3.08553 3.06636 0.96934 -1.07397 -1.16072 3.02546 0.98214 -1.03639 -3.10956 0.99550 1.11739 -0.95577 -3.13390 3.12832 1.05515 -1.12297 -0.94744 1.14203 -3.06368 1.15122 -3.04249 -0.96501 -3.08167 -0.99220 1.08528 1.00733 -1.09183 3.13821 3.09723 0.99808 -1.05507 -1.14072 3.04330 0.99016 -1.03606 1.08016 -3.12142 1.00851 3.12472 -1.07686 -3.07079 -0.95457 1.12703 -0.01375 3.14100 -2.11659 1.03815 2.04305 -1.08539 0.00803 -3.13422 2.14741 -0.99484 -2.06640 1.07453 -2.60967 0.56165 1.65825 -1.45362 -0.44329 2.72803 0.01457 -3.12527 -3.13894 0.00441 3.12330 -0.02592 -0.00392 3.13004 0.00016 3.13627 -3.14083 -0.00472 -3.13806 0.00355 0.00281 -3.13876 -0.00913 3.13876 3.13045 -0.00484 -0.00179 3.14157 -3.14118 0.00218 0.00427 -3.13974 3.13896 -0.00504 0.00094 3.13988 -3.13309 0.00585 -0.00058 -3.14124 3.14099 0.00033 -0.00117 -3.14041 3.13867 -0.00057 -0.00209 3.13809 -3.14128 -0.00110 0.00162 3.14086 -3.13732 0.00193 0.00024 -3.13995 3.14090 0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000009 0.002347 0.000545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.727376e-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 1 1 2 3 3 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 12 13 13 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 10 16 16 4 8 11 5 6 27 7 28 29 10 30 31 9 32 33 9 34 35 36 37 13 38 39 40 41 14 15 16 42 43 44 45 17 19 18 20 18 21 22 23 46 24 47 25 48 26 49 25 50 26 51 52 53 1.5142 1.3994 1.2493 1.5 1.4888 1.4812 1.5499 1.5509 1.124 1.5431 1.1058 1.1086 1.5342 1.1055 1.1086 1.5409 1.1105 1.1064 1.5382 1.1062 1.124 1.1071 1.1072 1.5343 1.1045 1.1045 1.1019 1.1201 1.5269 1.5378 1.5334 1.1067 1.1048 1.1026 1.1055 1.426 1.4038 1.4263 1.4039 1.4756 1.4119 1.412 1.4175 1.0959 1.4179 1.0958 1.4144 1.0958 1.4148 1.0957 1.4173 1.0956 1.4171 1.0959 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 8 3 3 3 5 5 6 4 4 4 7 7 28 4 4 4 10 10 30 5 5 5 9 9 32 3 3 3 9 9 34 7 7 7 8 8 36 1 1 1 6 6 13 3 3 3 39 39 40 14 14 14 15 15 16 10 10 10 43 43 44 12 12 17 12 12 18 1 1 2 14 14 18 15 15 17 14 14 23 15 15 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 3 3 3 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 8 11 11 5 6 27 6 27 27 7 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 9 34 35 34 35 35 8 36 37 36 37 37 6 13 38 13 38 38 39 40 41 40 41 41 15 16 42 16 42 42 43 44 45 44 45 45 17 19 19 18 20 20 2 12 12 18 21 21 17 22 22 23 46 46 24 47 47 25 48 48 26 49 49 25 50 50 26 51 51 23 52 52 24 53 53 116.8606 111.8297 113.6417 110.0137 109.7671 109.9149 109.5508 111.5597 108.0986 107.8958 112.4349 109.3706 108.3473 109.3328 109.5285 107.7102 116.0531 110.0617 108.0938 107.1558 107.8562 107.2806 110.1328 109.4378 110.162 109.2841 111.0048 106.7471 111.7061 107.8436 111.0639 110.0303 108.9506 107.1387 109.8301 109.8066 110.9486 108.8924 109.5403 107.7743 105.8604 108.6717 106.9226 112.9361 112.4337 109.7055 108.8181 111.1314 113.2402 107.3139 107.8744 108.2477 102.4696 114.3164 111.5842 111.2477 110.1567 107.0713 110.7207 110.7659 109.8384 109.1689 108.2451 108.0243 110.2575 128.9122 120.826 109.8879 128.9791 121.1331 123.8038 109.3553 126.818 108.6638 120.378 130.9581 108.7145 120.1201 131.1645 118.7999 121.0 120.1986 118.6177 120.756 120.6263 118.7697 120.9564 120.2738 118.8516 120.8739 120.2744 120.5293 119.8187 119.6518 120.5379 119.7992 119.6628 120.6965 119.7761 119.5272 120.7391 119.7245 119.5364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 10 10 8 8 8 11 11 11 4 4 4 11 11 11 4 4 4 8 8 8 3 3 3 6 6 6 27 27 27 3 3 3 5 5 5 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 1 1 1 6 6 6 38 38 38 15 15 16 16 42 42 14 14 16 16 42 42 14 14 15 15 42 42 12 12 19 19 12 12 17 17 12 12 20 20 12 12 18 18 14 14 21 21 14 14 18 18 15 15 17 17 14 14 46 46 15 15 47 47 17 17 48 48 18 18 49 49 19 19 50 50 20 20 51 1 1 1 1 1 3 3 3 3 3 3 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 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 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 24 24 24 10 10 10 16 16 4 4 4 4 4 4 8 8 8 8 8 8 11 11 11 11 11 11 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 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 6 13 38 2 12 5 6 27 5 6 27 9 34 35 9 34 35 39 40 41 39 40 41 7 28 29 7 28 29 7 28 29 10 30 31 10 30 31 10 30 31 9 32 33 9 32 33 9 32 33 1 13 38 1 13 38 1 13 38 8 36 37 8 36 37 8 36 37 7 36 37 7 36 37 7 36 37 43 44 45 43 44 45 43 44 45 17 19 17 19 17 19 18 20 18 20 18 20 1 2 1 2 1 2 18 21 18 21 23 46 23 46 17 22 17 22 24 47 24 47 15 22 15 22 25 48 25 48 26 49 26 49 25 50 25 50 26 51 26 51 23 52 23 52 24 53 24 53 21 52 21 52 22 53 22 157.516 -80.907 37.4422 0.7068 -177.655 56.7559 179.8157 -61.7937 -177.9473 -54.8876 63.5031 -59.6567 179.3172 62.2057 173.0669 52.0408 -65.0707 -175.5249 66.5193 -55.5752 -49.2647 -167.2205 70.685 -54.5303 -176.1861 66.664 -176.6152 61.7291 -55.4208 64.9126 -56.7432 -173.8931 -174.4281 63.6963 -53.1765 -52.4285 -174.3041 68.8232 66.165 -55.7107 -172.5834 54.0039 -66.1535 176.7761 175.6811 55.5238 -61.5466 -66.512 173.3306 56.2602 -59.4035 -178.1941 56.9989 64.0 -54.7906 -179.5976 179.2182 60.4276 -64.3794 -54.2662 65.4512 -175.5163 65.9839 -174.2987 -55.2662 -176.5421 -56.8247 62.2078 57.7046 -62.5689 179.7966 177.4511 57.1776 -60.4569 -65.3672 174.3593 56.7248 -59.4419 61.8159 -178.9357 57.7029 178.9607 -61.7909 -176.0187 -54.7608 64.4875 -0.7879 179.9659 -121.2662 59.4875 117.0525 -62.1937 0.4594 -179.5721 123.0388 -56.9927 -118.39 61.5785 -149.5088 32.1917 95.0287 -83.2709 -25.3803 156.3201 0.8357 -179.0601 -179.8472 0.2569 178.9514 -1.4885 -0.2252 179.335 0.0107 179.7034 -179.9607 -0.268 -179.8077 0.1946 0.1577 -179.84 -0.5248 179.8282 179.3562 -0.2908 -0.1071 179.9922 -179.9764 0.1228 0.2436 -179.8915 179.8571 -0.2781 0.0509 179.8975 -179.5129 0.3337 -0.0311 -179.9757 179.9666 0.022 -0.0662 -179.9311 179.8353 -0.0296 -0.1196 179.7997 -179.9853 -0.0659 0.0955 179.9608 -179.7513 0.1139 0.0131 -179.9064 179.9578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.25159999999977 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-0.00606 0.02576 0.02594 -0.00584 0.03077 0.03414 0.01997 -0.00713 0.01360 0.00084 -0.04761 0.03336 0.00830 -0.02563 -0.04120 -0.00370 -0.00459 -0.07670 -0.00696 -0.01062 -0.05410 -0.02499 -0.06447 0.08083 -0.00377 0.02037 0.00399 -0.05677 -0.03318 0.07786 0.07675 -0.01609 0.02822 -0.08942 -0.03878 -0.00116 -0.00761 0.00204 0.00134 0.00416 -0.00368 0.00317 -0.00084 0.00073 0.00023 -0.00712 -0.02258 -0.00472 0.01175 -0.00779 0.14368 0.04495 0.01692 -0.12739 0.01198 0.18258 -0.56717 -0.06633 -0.13879 0.07687 -0.13818 -0.08757 -0.02665 -0.12915 0.07432 -0.14912 -0.43849 -0.34066 -0.15825 -0.03044 0.00338 0.04342 0.03483 0.19333 0.01261 -0.04468 0.24119 -0.16292 0.11975 0.37450 -0.08275 -0.03377 0.05069 -0.21132 0.12283 -0.01169 -0.08612 -0.60509 -0.14866 -0.12330 -0.09597 -0.43941 -0.91453 0.33629 0.00900 -0.12489 -0.00514 -0.32822 -0.01755 0.17039 0.25917 0.04034 0.09920 0.23634 -0.13946 0.39828 0.58637 0.47227 0.00927 0.14712 -0.01338 0.15516 -0.09856 0.05658 0.00626 0.58565 -0.14702 0.86086 0.18710 1.13153 0.24714 0.04266 1.33112 -0.69931 -0.65598 -0.74430 -0.12897 0.94975 -0.02848 0.55447 0.06876 -1.52179 -0.00015 -0.32975 -0.53839 -0.18335 0.20594 -0.28566 -0.69374 -1.09999 0.18006 -0.38756 -0.24119 0.38661 -0.02938 0.05334 0.29927 0.07306 0.02178 0.08839 0.22165 0.53650 -0.28829 -0.40936 -0.10933 0.05169 -0.54521 -0.44925 0.10844 0.14624 -0.15684 2.56633 0.26972 -1.53182 1.11163 -1.14601 -0.06739 -0.12957 0.66447 0.17459 1.10208 -0.58603 0.37085 -0.51622 -0.04310 0.22789 -0.02424 0.07156 0.40521 0.82592 -0.15939 -0.69372 0.39810 -0.29121 -0.05241 0.05992 -0.29234 0.04270 0.06526 -0.59213 -0.28547 0.00610 -0.33272 0.21211 -0.12299 -0.91291 -0.56957 -0.11823 -0.45394 0.08249 0.45095 0.53679 -0.09795 -0.12210 0.35392 0.05467 0.40896 -0.32324 -0.84972 0.63778 -1.48053 -1.25651 -0.25348 1.77352 -1.27713 0.06959 -0.74979 -0.23389 -0.07062 0.75845 -0.55549 -0.73411 -0.90502 -0.93687 -1.20949 -1.27077 0.37227 -0.57144 0.04557 -0.89051 -0.34797 -0.65787 -1.65847 -1.73654 0.97732 -0.12480 0.07181 -0.29103 0.19171 -0.08152 0.00446 0.05112 0.03180 0.03383 -0.00057 0.06446 -0.00556 -0.00879 -0.00285 -0.11704 -0.03032 0.01732 0.00644 0.02801 -0.01243 -0.00826 -0.01286 -0.08027 -0.07194 -0.00617 -0.00488 -0.04284 0.00205 -0.01013 0.01539 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 C 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.7058 -0.1052 -1.8140 1.9493 -144.7903 -140.4876 -160.5531 -0.9108 -1.2607 -3.6360 3.8200 8.1227 -11.9428 -0.9108 -1.2607 -3.6360 -174.7281 -13.4649 -5.1067 -44.8168 -29.7039 13.9084 11.7978 -0.8865 1.5409 11.0346 -11457.7040 -2996.8137 -894.8680 -130.6901 -147.0916 57.5981 1.4490 22.5313 -3.1112 -2377.0964 -2152.3623 -744.6185 -0.2924 0.0605 24.8134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.25159999999977 AuxInfo=1/0/N:13,11,25,26,23,24,7,9,5,21,22,19,20,8,6,10,4,17,18,14,15,12,16,3,2,1/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,23.3,25.1/rA:53OO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s1s6;s3;;s10;s12;s12;s1s2s12;s14;s15s17;s14;s15;s17;s18;s19;s20;s21s23;s22s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466874 0.1190688 0.0956963 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= 301 301 301 301 302 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 22155 NPrTT= 112255 LenC2= 18789 LenP2D= 57381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.09D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.86894408790 -1096.04195229943 -0.173008211525 -1096.18902218295 -0.147069883518 -1095.13040780153 1.058614381419 -1096.26569192186 -1.135284120328 -1096.36487795051 -0.099186028649 -1096.36942622273 -0.004548272223 -1096.37009021851 -0.000663995784 -1096.37018556354 -0.000095345027 -1096.37020377232 -0.000018208782 -1096.37003073252 0.000173039802 -1096.37003044521 0.000000287315 -1096.37003129052 -0.000000845311 -1096.37003142729 -0.000000136777 -1096.37003148823 -0.000000060941 -1096.37003148964 -0.000000001403 -1096.37003148975 -0.000000000110 -1096.37003148978 -0.000000000030 -1096.37003149 18 1.092387784157e+03 -7.153703718917e+03 2.663840919526e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869860. IVT= 318840 IEndB= 318840 NGot= 4160749568 MDV= 2937507489 LenX= 2937507489 LenY= 2937408452 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77702457e-01 -4.13780143e-02 -7.13688425e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005105467 -0.013832539 -0.020763980 0.000023151 0.015167185 0.036823881 0.008104085 0.006180831 0.000710818 0.004615985 0.009254987 0.014289623 0.000612686 -0.008176957 0.002286298 -0.005436040 -0.009430858 -0.007700608 0.003386057 -0.000735812 0.002409902 0.009118403 0.003363136 0.008622780 0.002963980 -0.003695235 0.000975018 0.025969093 0.030790888 0.013846308 0.006071478 0.009310067 -0.001237688 -0.021214482 -0.005395397 -0.010089892 -0.004200389 0.009044990 -0.003299587 0.006835843 -0.004303215 0.000910997 0.002751477 0.004548282 -0.000774550 -0.013963821 -0.015810724 -0.019204997 0.006537504 0.002897228 -0.002178840 0.004080302 0.005556756 -0.000968042 0.005626960 0.003615009 -0.002744183 0.008466030 0.002726606 -0.002340973 -0.012991721 -0.001679949 0.002340671 -0.007433549 -0.010307080 0.002117281 -0.009973339 0.008916517 0.000959295 0.001855382 -0.013763389 0.000644075 -0.008515466 0.005071222 0.001394055 0.000712236 -0.010280055 0.000800482 -0.011524594 -0.009111424 -0.003821723 -0.008448654 0.004068480 -0.000442528 0.003752019 0.006073898 -0.000643631 -0.001512827 0.002882110 -0.006768728 0.002900381 0.002569523 0.003746048 -0.005146024 -0.005873155 -0.001878306 0.000063504 -0.001363968 0.007335340 0.003787974 0.002246626 -0.006119826 -0.008838219 -0.012010766 -0.004682396 0.004070392 0.005165692 0.000493628 0.004108227 -0.007069791 -0.000580665 0.001411383 -0.003187434 0.007192308 0.005540700 -0.003426378 0.000230281 -0.003783629 0.005427201 -0.000849350 -0.010285119 -0.007993315 -0.007980957 0.008063236 0.000591169 -0.004071337 0.001542388 0.000633760 -0.007816275 -0.003751318 -0.000284295 0.005581898 0.004432478 0.003583192 0.000759395 0.004849038 0.005960122 -0.000868300 0.007076560 0.002286726 -0.001272196 -0.004377739 -0.005798209 0.001402434 -0.007093118 -0.000830473 0.001473621 -0.002571576 0.005677757 0.000140413 0.003703518 -0.005018134 -0.000316711 -0.005731032 0.001739945 0.001104294 -0.001345257 -0.005971348 0.000825126 0.036823881 0.007845900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1096.39735299219 -1096.39738199476 -0.000029002568 -1096.39738141366 0.000000581094 -1096.39738216091 -0.000000747245 -1096.39738217805 -0.000000017139 -1096.39738218660 -0.000000008546 -1096.39738218763 -0.000000001040 -1096.39738218763 0.000000000009 -1096.39738218767 -0.000000000043 -1096.39738219 9 1.090752454830e+03 -7.142708461390e+03 2.659407936202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869860. IVT= 318840 IEndB= 318840 NGot= 4160749568 MDV= 2937507489 LenX= 2937507489 LenY= 2937408452 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.803780 -18.759998 -13.985605 -10.029952 -9.961728 -9.931312 -9.925203 -9.919136 -9.915403 -9.915302 -9.913813 -9.912929 -9.909158 -9.908727 -9.908618 -9.908289 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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 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 C 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13227 0.85933 0.94110 0.90304 1.04164 1.16336 1.26258 0.16869 0.36836 0.40880 1.13248 0.85916 0.97511 0.84594 1.29287 1.03628 1.06820 0.41914 0.34549 0.21145 1.15938 0.83083 0.82882 0.78120 1.02333 1.05708 0.93728 0.17017 0.21365 0.08143 1.17433 0.81405 0.72959 0.55324 0.82322 0.90376 0.87625 -0.03942 0.06915 0.03827 1.17423 0.81416 0.72364 0.61790 0.92378 0.89332 0.86995 0.20780 0.14171 0.10400 1.17423 0.81407 0.72303 0.65858 0.87832 0.89447 0.91734 0.15400 0.14438 0.18030 1.17424 0.81421 0.72285 0.61413 0.88331 0.88688 0.91262 0.10302 0.13415 0.20333 1.17430 0.81416 0.73321 0.61384 0.92090 0.82128 0.90664 0.19331 0.12469 0.10555 1.17424 0.81421 0.72552 0.60103 0.89191 0.92731 0.86406 0.14430 0.17235 0.06407 1.17435 0.81403 0.74365 0.52995 0.83541 0.78898 0.95644 0.00844 -0.00575 0.15168 1.17423 0.81427 0.73517 0.68761 0.94844 0.94938 0.80623 0.23002 0.22383 0.09647 1.17415 0.81384 0.72140 0.67454 0.89515 0.88881 0.92167 0.08898 0.15483 0.24216 1.17417 0.81423 0.72363 0.70334 0.93033 0.88242 0.93044 0.22259 0.15988 0.22037 1.17434 0.81367 0.75393 0.39885 0.88010 0.94220 0.78354 -0.09334 -0.12533 0.16395 1.17434 0.81367 0.75492 0.39793 0.92762 0.88999 0.78919 -0.15304 -0.09391 0.17250 1.17452 0.81382 0.80380 0.22587 0.83801 0.76605 0.87722 0.03650 0.13871 0.06852 1.17429 0.81365 0.75719 0.42353 0.93867 0.91524 0.78816 -0.11460 -0.05908 0.19814 1.17430 0.81365 0.75759 0.41843 0.91401 0.93973 0.78715 -0.06702 -0.08857 0.18711 1.17431 0.81396 0.75076 0.54259 0.93012 0.94230 0.77686 0.11717 0.13221 0.23686 1.17431 0.81396 0.75041 0.54971 0.94915 0.92731 0.77412 0.22518 0.04983 0.23539 1.17431 0.81398 0.75021 0.53158 0.93168 0.93764 0.77766 0.10684 0.15038 0.23685 1.17431 0.81398 0.74999 0.53549 0.94209 0.92719 0.77811 0.20305 0.05042 0.23873 1.17438 0.81412 0.75554 0.51458 0.91453 0.94019 0.76747 -0.00271 0.13736 0.23169 1.17438 0.81412 0.75521 0.51201 0.92227 0.93223 0.76833 0.05050 0.07382 0.23447 1.17439 0.81410 0.75540 0.51831 0.93629 0.91731 0.76565 0.15280 -0.03028 0.23685 1.17439 0.81410 0.75540 0.52007 0.91292 0.94178 0.76444 -0.01544 0.14024 0.23418 0.52059 0.27400 0.52248 0.25393 0.51662 0.26816 0.51881 0.26479 0.51324 0.25786 0.51872 0.28362 0.52027 0.26023 0.52085 0.26237 0.52048 0.30247 0.51658 0.27418 0.51876 0.28830 0.52155 0.21999 0.51640 0.25821 0.51969 0.24482 0.51793 0.28771 0.50854 0.19810 0.51241 0.26993 0.51381 0.22697 0.51235 0.25843 0.52170 0.23289 0.51978 0.21519 0.52116 0.23256 0.52091 0.23054 0.52017 0.24925 0.52014 0.24878 0.52021 0.24965 0.52023 0.24905 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 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.249191 -0.186117 -0.083168 0.057579 -0.470490 -0.538717 -0.448738 -0.407891 -0.378988 0.002824 -0.665662 -0.575532 -0.761393 0.308079 0.326783 0.256963 0.164805 0.163618 -0.417146 -0.449388 -0.411124 -0.413346 -0.247129 -0.237351 -0.240814 -0.242085 0.205414 0.223588 0.215226 0.216398 0.228903 0.197663 0.219498 0.216777 0.177043 0.209233 0.192940 0.258454 0.225393 0.235493 0.194362 0.293358 0.217657 0.259216 0.229218 0.245405 0.265031 0.246286 0.248551 0.230571 0.231087 0.230139 0.230717 0.00000 -9.93131 -9.92520 -9.91914 -9.91540 -9.91530 -9.91381 -9.91293 -9.90916 -9.90873 -9.90862 -9.90829 -9.90757 -9.90732 -9.90723 -9.90717 -9.90681 -9.89809 -9.89147 -9.88950 -9.88732 -9.88719 -1.00460 -0.92911 -0.83638 -0.81375 -0.76913 -0.74103 -0.72794 -0.71590 -0.70011 -0.68184 -0.67528 -0.64906 -0.64511 -0.62833 -0.61230 -0.58348 -0.57069 -0.55438 -0.53732 -0.52940 -0.52196 -0.52063 -0.49956 -0.48244 -0.46912 -0.45109 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 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 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 C 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13243 0.85922 0.94969 0.92111 1.01186 1.20204 1.19277 0.19601 0.42319 0.39618 1.13253 0.85913 0.97762 0.85156 1.26265 1.06828 1.04574 0.42958 0.36012 0.22791 1.15944 0.83081 0.82981 0.78805 1.02310 0.96924 1.00430 0.19245 0.12837 0.17555 1.17440 0.81404 0.72886 0.56982 0.80659 0.88066 0.88536 -0.02869 0.04455 0.07740 1.17427 0.81417 0.72236 0.63657 0.92374 0.87546 0.86720 0.22158 0.09844 0.11594 1.17426 0.81409 0.72243 0.65999 0.87922 0.87796 0.91814 0.15430 0.12126 0.18399 1.17429 0.81421 0.72159 0.63792 0.87319 0.86938 0.91428 0.09473 0.11440 0.21408 1.17436 0.81418 0.73190 0.62825 0.92756 0.79306 0.90093 0.21255 0.08496 0.11622 1.17429 0.81423 0.72446 0.61758 0.88133 0.91531 0.86557 0.12991 0.15955 0.08671 1.17449 0.81398 0.74610 0.56747 0.76899 0.85204 0.90647 0.01293 0.01294 0.13006 1.17428 0.81430 0.73360 0.69750 0.93528 0.93221 0.81094 0.22509 0.20731 0.11306 1.17422 0.81387 0.71733 0.70952 0.88222 0.87015 0.91927 0.10002 0.13387 0.22184 1.17422 0.81428 0.72394 0.70961 0.93487 0.85798 0.92927 0.23075 0.12910 0.22377 1.17437 0.81373 0.75213 0.42798 0.87583 0.92548 0.78825 -0.07293 -0.12810 0.15105 1.17438 0.81369 0.75236 0.44028 0.92831 0.86812 0.78785 -0.13939 -0.05980 0.14557 1.17466 0.81386 0.80401 0.26445 0.81175 0.77531 0.84088 0.04676 0.12692 0.07162 1.17435 0.81371 0.75413 0.46716 0.92698 0.89631 0.78650 -0.11248 -0.06862 0.19213 1.17435 0.81371 0.75436 0.46143 0.90216 0.91932 0.78745 -0.06672 -0.08877 0.17621 1.17436 0.81401 0.74988 0.56480 0.91780 0.92701 0.77735 0.08706 0.15897 0.24437 1.17435 0.81393 0.74923 0.57607 0.93830 0.90872 0.77739 0.18165 0.06409 0.23961 1.17436 0.81402 0.74953 0.55124 0.91598 0.92335 0.77981 0.07752 0.16932 0.24139 1.17436 0.81402 0.74956 0.55253 0.93282 0.90661 0.77938 0.18644 0.06488 0.23548 1.17442 0.81416 0.75556 0.52564 0.91054 0.92106 0.76953 0.02213 0.11747 0.22734 1.17441 0.81414 0.75480 0.52637 0.92181 0.90964 0.77091 0.08311 0.05595 0.22416 1.17442 0.81414 0.75543 0.52933 0.93386 0.89931 0.76768 0.15367 -0.01956 0.22577 1.17442 0.81413 0.75523 0.53012 0.90474 0.92638 0.77002 -0.02560 0.15382 0.23388 0.51212 0.29837 0.51658 0.26780 0.51196 0.27727 0.51462 0.26636 0.50783 0.27740 0.51386 0.29789 0.51514 0.26624 0.51724 0.27429 0.51032 0.31965 0.51208 0.28319 0.51367 0.29598 0.51495 0.23150 0.51338 0.26855 0.51673 0.24661 0.50850 0.30100 0.50329 0.21361 0.50868 0.27345 0.50841 0.23796 0.50773 0.27499 0.51598 0.24105 0.51498 0.23496 0.51607 0.24443 0.51598 0.24283 0.51583 0.25789 0.51564 0.25950 0.51594 0.25784 0.51590 0.25782 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 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.284488 -0.215134 -0.101126 0.046998 -0.449732 -0.505634 -0.428074 -0.383978 -0.368939 0.014528 -0.643572 -0.542307 -0.727792 0.292213 0.288613 0.269781 0.169838 0.166516 -0.415584 -0.423331 -0.396509 -0.396086 -0.237843 -0.235310 -0.234057 -0.237132 0.189503 0.215615 0.210767 0.219021 0.214766 0.188258 0.218621 0.208465 0.170027 0.204733 0.190345 0.253544 0.218064 0.236660 0.190495 0.283099 0.217875 0.253634 0.217281 0.242973 0.250063 0.239501 0.241189 0.226279 0.224864 0.226216 0.226282 0.00000 4.21302950e-01 -1.71687627e-01 -6.51185912e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0708 -0.4364 -1.6551 2.0191 -142.1523 -141.4865 -160.5720 0.9436 -1.7382 -7.0834 5.9180 6.5838 -12.5018 0.9436 -1.7382 -7.0834 -176.5039 -25.6174 -5.6753 -33.5825 -17.2502 0.4640 4.6984 -8.0190 3.0736 18.6672 -10552.6525 -3317.5785 -821.3179 0.5720 -67.8090 163.0718 80.5496 145.2290 150.3644 -2256.5838 -2006.2842 -761.3680 -4.6890 51.1416 69.1586 0 -1096.3973822 4.402E-9 2.035E-5 4.3998868,4.8948684,-9.2947552,0.7015076,-1.2922783,-5.2663683 C01 [X(C23H27N1O2)] 0.421303 -0.1716876 -0.6511859 @ 0.000074622 0.000068382 0.000012291 0.000016178 -0.000028469 -0.000049668 0.000002235 0.000005742 0.000003007 0.000008114 -0.000001935 -0.000011470 -0.000017047 -0.000012793 0.000000944 0.000006884 0.000036259 0.000034219 0.000005539 0.000003985 0.000009814 -0.000008304 0.000005458 -0.000036945 0.000012592 0.000000289 -0.000021847 -0.000046948 -0.000120076 -0.000023274 -0.000010872 0.000002144 -0.000007047 -0.000022506 -0.000057298 0.000011526 -0.000002048 0.000008418 0.000046525 0.000029547 -0.000001498 0.000006760 0.000015604 0.000027285 -0.000015734 -0.000047428 0.000046082 0.000095551 -0.000014055 -0.000009067 -0.000004216 -0.000004696 0.000005850 0.000005856 -0.000010841 0.000006625 0.000013028 0.000000904 -0.000005764 -0.000005944 0.000004359 -0.000012658 0.000003248 -0.000001591 -0.000005632 -0.000016582 0.000006499 -0.000003166 0.000011544 0.000006201 0.000002387 -0.000012356 -0.000008189 -0.000005836 0.000009608 -0.000002650 -0.000011601 -0.000010144 0.000007406 0.000002455 0.000004302 0.000012610 0.000002234 -0.000008840 0.000001895 -0.000009034 0.000004829 -0.000006086 0.000011815 -0.000003571 0.000000036 -0.000013437 0.000000961 0.000002972 -0.000002977 -0.000016103 -0.000000483 -0.000016155 -0.000014217 -0.000006449 0.000008788 -0.000003155 0.000010918 0.000015075 0.000000275 -0.000000749 -0.000001498 -0.000010689 0.000003142 0.000003424 -0.000005851 -0.000012045 0.000015483 -0.000006687 -0.000007682 0.000015718 -0.000002953 0.000000882 0.000009255 0.000005050 0.000001425 0.000016651 0.000004736 0.000006596 0.000012858 -0.000002740 -0.000010119 -0.000004910 0.000004808 -0.000004924 0.000008677 0.000009790 -0.000003852 0.000001054 -0.000000009 -0.000003731 0.000000983 0.000012718 0.000001659 0.000005159 -0.000005046 0.000003096 -0.000004709 0.000001455 0.000004135 -0.000005440 -0.000006318 -0.000001372 -0.000002738 0.000013233 0.000001137 -0.000002680 -0.000015939 0.000001384 -0.000004988 0.000008189 0.000006096 -0.000004178 -0.000016921 322.25159999999977 AuxInfo=1/0/N:13,11,25,26,23,24,7,9,5,21,22,19,20,8,6,10,4,17,18,14,15,12,16,3,2,1/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,23.3,25.1/rA:53OO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s1s6;s3;;s10;s12;s12;s1s2s12;s14;s15s17;s14;s15;s17;s18;s19;s20;s21s23;s22s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000049633 EM64L-G09RevD.01 17-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:13,11,25,26,23,24,7,9,5,21,22,19,20,8,6,10,4,17,18,14,15,12,16,3,2,1/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,23.3,25.1/rA:53OO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s1s6;s3;;s10;s12;s12;s1s2s12;s14;s15s17;s14;s15;s17;s18;s19;s20;s21s23;s22s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2040.inp" -scrdir="/scratch/" chk=000049633-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 000049633 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000709 0.000112 0.072417 0.023748 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.652393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2296.1507011902 314 732 314 94 94 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 53 53 53 1.00e+00 60 F C23H27NO2 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 0 322.25159999999977 AuxInfo=1/0/N:13,11,25,26,23,24,7,9,5,21,22,19,20,8,6,10,4,17,18,14,15,12,16,3,2,1/E:(3,4)(5,6)(10,11)(12,13)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,18.3,19.3,20.3,21.3,23.3,25.1/rA:53OO1NCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s1s6;s3;;s10;s12;s12;s1s2s12;s14;s15s17;s14;s15;s17;s18;s19;s20;s21s23;s22s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s13;s13;s13;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466874 0.1190688 0.0956963 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= 22155 NPrTT= 112255 LenC2= 18789 LenP2D= 57381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.09D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1095.92758996353 -1096.08343284581 -0.155842882280 -1096.17013673216 -0.086703886350 -1095.36392660708 0.806210125074 -1096.32347618440 -0.959549577315 -1096.39486399422 -0.071387809819 -1096.39737611905 -0.002512124829 -1096.39749976394 -0.000123644897 -1096.39754015700 -0.000040393054 -1096.39754679633 -0.000006639332 -1096.39728143675 0.000265359576 -1096.39728227565 -0.000000838891 -1096.39728186012 0.000000415524 -1096.39728284387 -0.000000983743 -1096.39728289816 -0.000000054294 -1096.39728290077 -0.000000002609 -1096.39728290140 -0.000000000631 -1096.39728290152 -0.000000000125 -1096.39728290148 0.000000000040 -1096.39728290 19 1.090752898744e+03 -7.142709034678e+03 2.659408151842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870384. IVT= 319364 IEndB= 319364 NGot= 4160749568 MDV= 2937506965 LenX= 2937506965 LenY= 2937407928 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= 49455 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 4160748720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238566555. 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= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 5.46D+02 1.28D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.26D+02 1.81D+00. 159 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 4.72D-01 5.31D-02. 159 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.56D-04 7.19D-04. 88 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 3.66D-08 1.64D-05. 6 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 4.83D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.95D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 733 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.054 23.308 292.768 13.206 -10.672 161.092 555.509 39.710 541.720 39.808 -23.937 293.139 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5706.800S 2017-05-17T03:57:06.000+02:00 -18.80379 -18.75999 -13.98560 -10.02995 -9.96173 -9.93131 -9.92519 -9.91913 -9.91540 -9.91530 -9.91381 -9.91292 -9.90916 -9.90873 -9.90862 -9.90828 -9.90757 -9.90732 -9.90723 -9.90717 -9.90680 -9.89808 -9.89147 -9.88949 -9.88730 -9.88719 -1.00459 -0.92911 -0.83637 -0.81375 -0.76912 -0.74102 -0.72793 -0.71590 -0.70011 -0.68183 -0.67527 -0.64905 -0.64510 -0.62833 -0.61230 -0.58348 -0.57069 -0.55438 -0.53732 -0.52940 -0.52196 -0.52063 -0.49956 -0.48244 -0.46911 -0.45109 -0.44589 -0.43361 -0.43143 -0.41944 -0.41163 -0.40559 -0.40242 -0.39709 -0.39273 -0.38934 -0.38428 -0.38120 -0.37727 -0.37170 -0.36928 -0.36419 -0.35643 -0.35372 -0.34380 -0.34181 -0.33708 -0.32803 -0.32173 -0.31894 -0.31669 -0.31515 -0.31197 -0.31057 -0.29960 -0.29444 -0.29201 -0.28781 -0.27936 -0.26755 -0.26290 -0.25738 -0.25455 -0.23526 -0.22610 -0.21803 -0.19741 -0.16095 -0.06465 -0.05188 -0.04654 -0.02794 -0.00135 0.04857 0.06408 0.07339 0.07962 0.08365 0.08670 0.09796 0.10080 0.10512 0.10999 0.11212 0.11645 0.11938 0.12456 0.12678 0.12837 0.12929 0.13330 0.13689 0.13907 0.14674 0.15389 0.15477 0.16312 0.16560 0.16835 0.17189 0.17482 0.17918 0.18040 0.18386 0.18788 0.19398 0.19636 0.20354 0.20456 0.20618 0.20945 0.21231 0.21480 0.22056 0.22419 0.23049 0.23572 0.24255 0.24592 0.25039 0.25212 0.25850 0.26448 0.26915 0.27221 0.27407 0.27835 0.28570 0.28931 0.29218 0.29443 0.29961 0.30406 0.30782 0.31582 0.32519 0.32834 0.33698 0.34069 0.34999 0.35105 0.35513 0.35644 0.36158 0.36481 0.36547 0.36832 0.37178 0.37584 0.38249 0.38475 0.38721 0.39103 0.39608 0.40309 0.40938 0.41120 0.41561 0.41694 0.42203 0.42874 0.43390 0.43602 0.44143 0.44899 0.45610 0.46058 0.46445 0.46625 0.47606 0.47818 0.48936 0.49955 0.50373 0.51310 0.51833 0.52488 0.53197 0.54329 0.54535 0.55163 0.56969 0.57541 0.59255 0.59754 0.60293 0.60508 0.61048 0.61595 0.62605 0.64421 0.64801 0.65476 0.68154 0.69503 0.71191 0.72309 0.74422 0.74886 0.77835 0.78955 0.80177 0.81662 0.82445 0.84266 0.84932 0.85922 0.88096 0.89245 0.90517 0.91372 0.92015 0.92975 0.93929 0.95107 0.96123 0.97918 0.98415 0.99065 0.99327 0.99997 1.00180 1.01038 1.02190 1.03516 1.03910 1.05162 1.07336 1.07900 1.08470 1.10110 1.11637 1.12673 1.12890 1.14971 1.15208 1.15692 1.16889 1.18183 1.18781 1.18994 1.19900 1.21378 1.23131 1.23801 1.24557 1.26210 1.26781 1.28702 1.29342 1.30147 1.33914 1.38691 1.41295 1.43847 1.45512 1.47249 1.50662 1.55668 1.61231 1.73047 1.81068 22.27890 22.45092 22.46373 22.46882 22.53249 22.53855 22.57810 22.58366 22.59625 22.60819 22.61881 22.63348 22.63998 22.66884 22.67446 22.68312 22.68874 22.69351 22.71561 22.72876 22.74299 22.79393 22.81710 31.57158 41.53734 41.56643 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 O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.284416 -0.215096 -0.101020 0.047011 -0.449558 -0.505457 -0.428130 -0.383965 -0.368888 0.014255 -0.643733 -0.542029 -0.727799 0.292030 0.288613 0.269704 0.169751 0.166354 -0.415457 -0.423323 -0.396491 -0.396072 -0.237892 -0.235246 -0.234003 -0.237088 0.189446 0.215557 0.210685 0.219038 0.214755 0.188241 0.218629 0.208459 0.169988 0.204692 0.190351 0.253600 0.218057 0.236735 0.190543 0.283067 0.217871 0.253646 0.217274 0.242943 0.250070 0.239486 0.241219 0.226296 0.224837 0.226191 0.226268 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 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.284416 -0.215096 -0.101020 0.236457 -0.023316 -0.071664 -0.021260 -0.005518 0.026155 0.267855 0.001603 -0.258962 -0.039009 0.292030 0.288613 0.269704 0.169751 0.166354 -0.172514 -0.173253 -0.157005 -0.154853 -0.011596 -0.010408 -0.007813 -0.010820 0.00000 4.46494059e-01 8.29573517e-02 6.51959304e-01 3.31054230e+02 2.33083332e+01 2.92767875e+02 1.32055466e+01 -1.06718223e+01 1.61092200e+02 -18.4459 -3.4816 -0.0006 -0.0005 -0.0003 5.3292 10.8769 23.0479 32.3077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.5248 22.7138 32.0365 37.6267 50.1897 68.8951 93.8961 98.1627 119.9135 140.0407 145.1000 157.4503 182.6661 189.8225 217.5738 220.0002 238.4787 261.6635 281.2893 288.4939 292.5314 323.3478 335.8958 407.7568 410.1174 420.1422 422.5426 440.6116 446.3554 460.4409 472.7751 485.3094 501.2553 508.8491 543.5745 561.1206 568.3256 617.8050 643.1552 680.5397 697.9304 727.5569 734.3498 747.5454 750.0091 762.4289 776.3118 791.9254 818.9371 825.9253 849.5793 857.1343 878.1215 882.6411 887.4323 891.4717 928.1872 935.8540 943.9493 950.8695 954.7294 971.9667 985.0861 987.2019 996.0431 1011.7078 1021.6316 1027.8620 1030.3957 1046.2490 1074.4429 1079.3506 1089.7422 1095.0140 1105.7654 1109.4732 1113.0868 1123.8955 1136.1547 1150.7819 1161.2304 1163.3580 1169.1413 1173.1752 1181.4262 1192.6721 1207.5199 1228.2844 1244.9052 1251.4806 1260.2393 1266.2899 1273.2521 1293.3056 1297.7863 1305.8951 1309.4834 1326.2202 1334.1729 1339.9184 1345.9370 1357.6163 1363.2603 1377.3203 1377.5913 1385.2074 1403.2826 1433.5511 1438.8158 1444.5416 1448.9962 1450.7829 1459.2177 1463.9590 1467.1717 1467.9961 1471.0176 1477.8999 1480.6141 1483.7850 1486.4756 1592.3435 1593.7112 1615.8937 1621.3078 1641.1553 2810.0949 2821.7194 2858.5507 2962.3442 2977.0213 2985.3517 2985.5701 2989.7817 3010.6864 3021.1897 3031.9134 3032.4296 3034.4022 3044.1113 3052.4059 3054.8516 3085.3632 3088.5226 3103.5223 3123.0791 3124.0033 3131.0330 3132.4852 3143.2805 3144.6438 3160.8791 3162.6997 4.4280 5.3649 3.5070 5.3524 4.2801 3.6302 4.2326 4.6746 3.4389 3.5274 3.8232 3.0750 3.0454 3.3429 1.6871 1.1138 2.5089 2.2919 5.5524 4.1310 2.2105 1.8606 3.3984 3.5151 3.6325 3.2236 3.2087 2.6660 2.9714 3.1978 3.7651 3.5841 3.8066 2.7893 5.8172 1.9273 3.3411 6.9817 5.8112 5.1780 4.6386 3.6381 4.4415 1.7402 1.6163 2.7577 4.4324 2.1741 1.5777 2.0041 2.8574 2.2016 2.2481 1.5724 1.7441 2.1007 2.2854 2.3973 1.9178 1.4426 1.6082 2.1253 1.3338 1.3261 6.4376 1.6445 2.2299 1.8583 2.0269 2.0916 2.0792 2.8820 2.6480 2.0329 1.5668 1.6586 1.5751 1.7119 2.0808 1.5868 2.2744 1.2818 1.1907 1.1340 1.8970 2.0332 1.9761 1.4243 1.8710 1.9132 1.8196 1.2316 1.3382 1.4138 1.5319 1.9146 1.3123 1.2486 1.2454 1.4202 1.4816 1.5521 1.4424 1.7244 4.3634 1.2323 3.7692 1.1620 2.2378 2.7864 1.0854 1.0909 1.0881 1.0703 1.1484 2.3018 1.0859 1.0661 1.0462 3.9583 1.0495 6.7956 6.8668 7.3681 7.3041 9.8868 1.0758 1.0738 1.0575 1.0639 1.0611 1.0549 1.0614 1.0407 1.0824 1.0874 1.0886 1.0839 1.0847 1.1004 1.1029 1.0983 1.0986 1.0992 1.1003 1.0851 1.0853 1.0895 1.0896 1.0949 1.0949 1.1003 1.1003 0.0000 0.0016 0.0021 0.0045 0.0064 0.0102 0.0220 0.0265 0.0291 0.0408 0.0474 0.0449 0.0599 0.0710 0.0471 0.0318 0.0841 0.0925 0.2588 0.2026 0.1115 0.1146 0.2259 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