Gaussian 09 GINC-KIMIK2034 CBGUSER 000039474 EM64L-G09RevD.01 8-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 354.31659999999977 0 1 AuxInfo=1/0/N:27,26,22,9,25,24,8,23,16,17,18,14,10,20,21,15,6,11,19,7,5,13,12,4,3,2,1/E:(10,11)(14,15)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,19.3,22.3,23.3/rA:58SOONCCCCCCCC3C3CCC3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s5;s8;s2s9;s1s7;s7;s12;s4;s1s14;s12;s4;s4;s13;s3s17;s3s18;s16;s13;s19s22;s19;s23;s25s26;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s17;s18;s18;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12417.inp" -scrdir="/scratch/" chk=000039474.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000039474 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 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 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 11 15 5 10 20 21 14 17 18 6 8 28 7 29 30 11 12 31 9 32 33 10 34 35 36 37 38 39 13 16 19 23 15 40 41 42 43 22 44 20 45 46 21 47 48 24 25 49 50 51 52 24 53 26 54 55 27 56 27 57 58 1.8219 1.8064 1.4375 1.4355 1.4281 1.428 1.4615 1.4695 1.4695 1.5164 1.5188 1.0961 1.5565 1.097 1.0986 1.5535 1.4977 1.0876 1.5081 1.0935 1.0968 1.5139 1.0965 1.093 1.0936 1.0951 1.0953 1.0959 1.4045 1.3952 1.4152 1.4044 1.5236 1.0982 1.0988 1.0957 1.0908 1.3917 1.0862 1.526 1.0959 1.0979 1.526 1.098 1.0943 1.4045 1.4044 1.0947 1.0969 1.0969 1.0947 1.3951 1.0862 1.3951 1.0822 1.088 1.3951 1.088 1.3918 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A111 A112 A113 A114 11 5 20 14 14 17 2 2 2 6 6 8 5 5 5 7 7 29 6 6 6 11 11 12 5 5 5 9 9 32 8 8 8 10 10 34 2 2 2 9 9 36 1 1 1 7 7 38 7 7 13 12 12 19 4 4 4 15 15 40 1 1 1 14 14 42 12 12 22 4 4 4 20 20 45 4 4 4 21 21 47 13 13 24 3 3 3 17 17 49 3 3 3 18 18 51 16 16 24 13 13 26 19 19 22 19 19 27 23 23 27 25 25 26 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 10 21 17 18 18 6 8 28 8 28 28 7 29 30 29 30 30 11 12 31 12 31 31 9 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 7 38 39 38 39 39 13 16 16 19 23 23 15 40 41 40 41 41 14 42 43 42 43 43 22 44 44 20 45 46 45 46 46 21 47 48 47 48 48 24 25 25 17 49 50 49 50 50 18 51 52 51 52 52 24 53 53 26 54 54 22 55 55 27 56 56 27 57 57 26 58 58 98.1561 108.425 110.8165 110.7906 110.7957 110.0434 109.8479 106.1821 107.0653 113.5115 111.4502 108.4572 112.9507 109.4547 109.0385 110.3731 108.1211 106.6928 107.6491 112.785 103.691 113.496 105.2835 113.1685 101.4892 112.9214 111.0549 113.4215 109.5707 108.279 101.9254 109.8226 113.785 109.9566 112.9889 108.2373 106.9601 109.6761 107.6462 112.5827 111.2202 108.6277 112.3495 107.2326 108.8303 110.9644 110.8705 106.3428 122.0115 117.3023 120.6862 119.2637 121.4605 119.2758 109.8538 111.3168 109.4172 111.6946 107.6628 106.7614 110.3484 108.9115 108.4208 109.9864 110.8952 108.2177 120.0467 121.6769 118.2763 109.8178 110.4627 110.2077 108.6807 109.5128 108.121 109.8443 110.3243 111.6696 109.1482 107.8456 107.9317 119.2827 119.2782 121.4391 110.3784 107.6843 109.5006 109.8996 111.6609 107.5966 110.3938 109.5091 107.6477 111.6637 109.9076 107.5967 120.0419 120.0266 119.9316 120.6748 124.46 114.8645 120.6788 120.5397 118.7815 120.681 120.5388 118.7802 120.0496 120.0061 119.9444 120.0406 119.9528 120.0067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 15 15 15 11 11 11 10 10 10 5 5 5 21 21 21 20 20 20 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 2 2 2 8 8 8 28 28 28 2 2 2 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 12 12 12 31 31 31 6 6 11 11 31 31 5 5 5 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 7 7 16 16 7 7 13 13 12 12 23 23 12 12 19 19 4 4 4 40 40 40 41 41 41 12 12 44 44 4 4 4 45 45 45 46 46 46 4 4 4 47 47 47 48 48 48 13 13 25 25 13 13 24 24 16 16 53 53 13 13 54 54 19 19 56 56 23 23 57 57 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 11 11 11 15 15 15 5 5 5 10 10 10 20 20 20 21 21 21 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 19 19 19 19 23 23 23 23 15 15 15 15 15 15 15 15 15 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 27 7 38 39 14 42 43 6 8 28 9 36 37 17 49 50 18 51 52 15 40 41 15 40 41 20 45 46 20 45 46 21 47 48 21 47 48 7 29 30 7 29 30 7 29 30 9 32 33 9 32 33 9 32 33 11 12 31 11 12 31 11 12 31 1 38 39 1 38 39 1 38 39 13 16 13 16 13 16 10 34 35 10 34 35 10 34 35 2 36 37 2 36 37 2 36 37 19 23 19 23 22 44 22 44 24 25 24 25 26 54 26 54 1 42 43 1 42 43 1 42 43 24 53 24 53 3 49 50 3 49 50 3 49 50 3 51 52 3 51 52 3 51 52 22 55 22 55 27 56 27 56 19 55 19 55 27 57 27 57 26 58 26 58 25 58 25 58 78.3456 -159.4762 -44.8281 -179.9963 59.1792 -58.3642 -138.5819 -15.4634 100.2533 -9.2137 -131.5865 110.3972 59.7683 179.7383 -63.5483 -59.7251 63.6111 -179.6912 159.0779 -76.6736 41.0875 -78.4871 45.7615 163.5226 179.5208 -60.6208 58.7916 56.6486 176.5071 -64.0805 -179.4824 -59.1148 60.9157 -56.6132 63.7543 -176.2152 -64.6036 171.9931 55.624 176.7009 53.2976 -63.0715 53.8887 -69.5146 174.1163 33.6402 155.3988 -82.7524 154.423 -83.8184 38.0304 -81.1309 40.6277 162.4765 176.5218 -57.503 65.2858 -60.5844 65.3908 -171.8204 55.7705 -178.2543 -55.4655 -175.0743 64.8894 -53.0525 59.3723 -60.6639 -178.6058 -64.9278 175.036 57.0941 117.8774 -62.1173 -119.358 60.6473 0.5548 -179.4399 -37.7351 78.8123 -159.6934 -159.1455 -42.5981 78.8962 79.7389 -163.7137 -42.2194 29.9951 150.5312 -87.2879 -86.455 34.0811 156.2619 152.4994 -86.9645 35.2164 179.996 -0.0032 -0.0095 179.9913 -179.9819 0.1531 0.0233 -179.8418 -0.0116 -179.9899 179.9876 0.0093 -179.9994 -0.3297 0.0014 179.6711 -179.9812 -59.8011 59.8641 55.9898 176.1699 -64.1649 -60.9085 59.2716 178.9368 -0.0157 -179.9822 179.8539 -0.1126 -58.0224 -176.6489 64.0299 -178.9608 62.4127 -56.9085 63.1255 -55.501 -174.8222 57.9431 -64.1327 176.5388 -63.1345 174.7897 55.4613 179.8537 57.7779 -61.5505 0.0192 -179.9985 179.997 -0.0207 -0.0217 179.9925 -179.9994 0.0147 -0.0057 -179.9883 179.9609 -0.0217 -0.0002 179.9593 -179.6999 0.2596 0.0231 -179.9777 -179.9908 0.0084 -0.012 179.9888 -179.9716 0.0292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 348 348 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= 26106 NPrTT= 129945 LenC2= 21743 LenP2D= 64892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 3.71D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 348 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00315 0.00357 0.00415 0.00495 0.00633 0.00702 0.00740 0.00760 0.00836 0.01023 0.01052 0.01383 0.01632 0.01952 0.02000 0.02054 0.02084 0.02094 0.02097 0.02106 0.02140 0.02167 0.02171 0.02173 0.02178 0.02184 0.02259 0.02321 0.02971 0.03219 0.03345 0.03589 0.04172 0.04227 0.04486 0.04746 0.04827 0.04832 0.04978 0.05001 0.05166 0.05171 0.05220 0.05241 0.05311 0.05497 0.05587 0.05618 0.05668 0.05791 0.05811 0.05891 0.06292 0.06332 0.06349 0.06807 0.06928 0.07583 0.08242 0.08395 0.08671 0.08918 0.09005 0.09209 0.09279 0.09637 0.10892 0.11066 0.11241 0.11461 0.11563 0.11663 0.11684 0.12230 0.12549 0.13230 0.13413 0.14059 0.15148 0.15347 0.15547 0.15995 0.15998 0.16001 0.16013 0.16040 0.16072 0.16328 0.16856 0.18424 0.18847 0.19873 0.20871 0.21390 0.21651 0.22000 0.22087 0.22306 0.22707 0.23123 0.23469 0.23814 0.24531 0.25029 0.25206 0.25580 0.27366 0.27856 0.28303 0.28458 0.28907 0.29793 0.30074 0.30440 0.30688 0.31169 0.32195 0.32839 0.33830 0.33869 0.33915 0.33925 0.33982 0.34022 0.34036 0.34051 0.34066 0.34077 0.34120 0.34124 0.34150 0.34170 0.34225 0.34273 0.34283 0.34310 0.34378 0.34404 0.34444 0.34483 0.34687 0.34830 0.34980 0.35044 0.35113 0.35247 0.35263 0.35277 0.35421 0.35860 0.36211 0.36427 0.37124 0.38833 0.39485 0.40115 0.40187 0.41842 0.43286 0.43846 0.45393 0.45700 0.45854 0.46335 0.46656 0.48056 0.55953 RFO step: Lambda=-5.31720683D-08. 1 2 3 0.00137291 0.00000173 0.00000000 0.00000086 0.00000011 0.00000011 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 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 3.57473 3.58505 2.83627 2.80627 2.78279 2.78419 2.80449 2.80783 2.81052 2.90098 2.91940 2.09584 2.94880 2.09547 2.09537 2.92781 2.89828 2.08328 2.92862 2.08475 2.09248 2.91682 2.08842 2.08537 2.08635 2.09627 2.08748 2.08870 2.73799 2.64996 2.74919 2.72087 2.90786 2.11418 2.08975 2.08485 2.08297 2.69498 2.07260 2.90643 2.09106 2.11564 2.90464 2.11563 2.08937 2.70658 2.71235 2.08393 2.10070 2.10046 2.08363 2.63548 2.07042 2.64022 2.06838 2.07227 2.63594 2.07288 2.70344 2.07097 2.07051 1.73613 1.90078 1.91160 1.97450 1.97570 1.91869 1.89015 1.83901 1.86755 2.01152 1.92232 1.92582 1.96785 1.90423 1.88457 1.91641 1.90967 1.87880 1.90476 1.95266 1.84701 1.97609 1.86439 1.91243 1.79827 1.95671 1.92266 1.96929 1.92542 1.89069 1.78313 1.92344 1.97093 1.92827 1.96460 1.89218 1.84908 1.88314 1.90193 1.98048 1.94269 1.90366 2.01364 1.81260 1.88003 1.95399 1.91203 1.88504 2.12998 2.08193 2.07123 2.07849 2.15046 2.05419 1.93694 1.95280 1.89148 1.91488 1.89921 1.86632 1.89725 1.89950 1.88939 1.92566 1.94104 1.91014 2.13165 2.08509 2.06607 1.91490 1.90298 1.95070 1.90784 1.90088 1.88598 1.91787 1.93850 1.91605 1.90478 1.90591 1.88011 2.09001 2.08728 2.10587 1.94201 1.84160 1.91412 1.94117 1.90853 1.91549 1.94195 1.91365 1.84081 1.91003 1.94037 1.91602 2.09519 2.08667 2.10117 2.11659 2.09181 2.07349 2.09853 2.07735 2.10731 2.11321 2.06793 2.10203 2.10641 2.08916 2.08749 2.08790 2.10241 2.09276 1.02791 -3.11028 -1.11373 2.94807 0.85013 -1.22455 -2.33923 -0.17785 1.87209 -0.24557 -2.37211 1.84634 1.00935 3.11670 -1.10450 -1.00577 1.10962 -3.11164 2.69305 -1.44488 0.60861 -1.39272 0.75254 2.80603 -3.04322 -0.95432 1.12953 1.01238 3.10128 -1.09806 3.04559 -1.12824 0.94917 -1.01068 1.09868 -3.10710 -1.06297 3.08609 1.04888 -3.11693 1.03213 -1.00508 0.97384 -1.16028 3.08569 0.52530 2.64759 -1.52875 2.60776 -1.55314 0.55371 -1.48481 0.63747 2.74432 2.88029 -1.20219 0.87964 -1.27563 0.92507 3.00691 0.78282 2.98352 -1.21783 3.13705 1.06910 -1.02162 0.94989 -1.11807 3.07440 -1.15676 3.05847 0.96775 1.87694 -1.27491 -2.24508 0.88625 -0.16589 2.96545 -0.66172 1.38793 -2.77629 -2.77546 -0.72581 1.39316 1.39039 -2.84314 -0.72418 0.56449 2.62739 -1.50055 -1.48170 0.58120 2.73645 2.68342 -1.53686 0.61839 3.07679 -0.07457 -0.05461 3.07722 -3.09940 0.01217 0.03228 -3.13934 0.03806 -3.11137 -3.09430 0.03945 3.11616 -0.08065 -0.03507 3.05130 3.04343 -1.15811 0.96496 0.87643 2.95808 -1.20204 -1.15995 0.92170 3.04476 0.00847 3.13116 -3.10341 0.01928 -1.02101 -3.06877 1.09612 -3.10694 1.12849 -0.98980 1.11925 -0.92851 -3.04681 1.01468 -1.10282 3.06091 -1.11487 3.05081 0.93136 3.11724 0.99974 -1.11971 0.00241 3.14144 -3.13126 0.00778 -0.01471 3.13215 3.11897 -0.01736 -0.02597 3.11822 3.13469 -0.00430 0.00530 3.13020 -3.08163 0.04326 -0.01586 3.14146 3.12037 -0.00550 0.02091 -3.13632 -3.10400 0.02195 0.00000 0.00000 0.00002 0.00000 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0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00033 -0.00024 -0.00026 0.00007 0.00031 0.00029 0.00334 0.00331 0.00351 -0.00307 -0.00305 -0.00307 0.00012 0.00013 0.00008 -0.00009 0.00004 -0.00006 0.00113 0.00135 0.00131 0.00071 0.00094 0.00090 -0.00048 -0.00040 -0.00050 -0.00004 0.00003 -0.00006 0.00058 0.00056 0.00058 0.00008 0.00006 0.00008 0.00043 0.00051 0.00058 0.00015 0.00023 0.00030 0.00006 0.00014 0.00021 -0.00223 -0.00212 -0.00230 -0.00188 -0.00177 -0.00195 -0.00197 -0.00186 -0.00204 0.00057 0.00067 0.00063 0.00040 0.00050 0.00046 0.00037 0.00047 0.00043 0.00021 0.00032 0.00001 0.00011 0.00023 -0.00009 0.00019 0.00031 -0.00001 0.00002 -0.00008 0.00014 0.00004 0.00004 -0.00006 0.00039 0.00037 0.00042 0.00027 0.00026 0.00031 0.00055 0.00053 0.00058 0.00157 0.00125 0.00132 0.00149 0.00117 0.00123 0.00145 0.00113 0.00120 -0.00004 -0.00010 0.00006 0.00000 0.00008 0.00022 -0.00001 0.00012 -0.00010 -0.00014 -0.00003 -0.00007 0.00019 0.00033 0.00012 0.00026 0.00135 0.00123 0.00136 0.00121 0.00110 0.00123 0.00125 0.00114 0.00127 -0.00001 -0.00003 -0.00014 -0.00016 -0.00010 -0.00007 -0.00013 -0.00012 -0.00009 -0.00015 -0.00013 -0.00010 -0.00016 0.00003 0.00000 0.00002 0.00006 0.00004 0.00005 0.00000 -0.00003 -0.00001 0.00007 0.00014 0.00012 0.00018 -0.00003 -0.00005 -0.00007 -0.00009 -0.00002 -0.00009 0.00000 -0.00007 -0.00007 -0.00003 -0.00021 -0.00017 0.00009 0.00003 0.00011 0.00006 -0.00004 0.00002 -0.00008 -0.00003 3.57489 3.58503 2.83647 2.80619 2.78289 2.78422 2.80455 2.80787 2.81059 2.90107 2.91942 2.09575 2.94888 2.09547 2.09536 2.92765 2.89832 2.08330 2.92859 2.08474 2.09247 2.91663 2.08840 2.08538 2.08631 2.09631 2.08746 2.08867 2.73790 2.64999 2.74916 2.72085 2.90784 2.11418 2.08975 2.08484 2.08294 2.69494 2.07258 2.90634 2.09106 2.11561 2.90456 2.11561 2.08934 2.70653 2.71234 2.08392 2.10067 2.10043 2.08364 2.63551 2.07041 2.64023 2.06837 2.07226 2.63594 2.07287 2.70342 2.07095 2.07050 1.73611 1.90075 1.91154 1.97425 1.97556 1.91863 1.89044 1.83920 1.86714 2.01126 1.92224 1.92608 1.96784 1.90409 1.88469 1.91643 1.90972 1.87874 1.90481 1.95268 1.84701 1.97613 1.86432 1.91239 1.79859 1.95666 1.92269 1.96924 1.92532 1.89056 1.78304 1.92357 1.97086 1.92825 1.96465 1.89219 1.84889 1.88289 1.90225 1.98067 1.94263 1.90364 2.01348 1.81247 1.87990 1.95421 1.91215 1.88511 2.13000 2.08185 2.07129 2.07848 2.15043 2.05424 1.93705 1.95278 1.89144 1.91500 1.89903 1.86632 1.89716 1.89953 1.88929 1.92550 1.94132 1.91019 2.13160 2.08513 2.06609 1.91494 1.90295 1.95064 1.90790 1.90090 1.88595 1.91793 1.93845 1.91600 1.90475 1.90590 1.88018 2.09002 2.08727 2.10587 1.94197 1.84158 1.91408 1.94121 1.90861 1.91548 1.94193 1.91361 1.84082 1.91017 1.94036 1.91594 2.09518 2.08671 2.10113 2.11656 2.09195 2.07339 2.09854 2.07738 2.10727 2.11319 2.06799 2.10199 2.10641 2.08916 2.08749 2.08793 2.10240 2.09275 1.02758 -3.11051 -1.11399 2.94815 0.85044 -1.22426 -2.33589 -0.17454 1.87560 -0.24863 -2.37516 1.84327 1.00948 3.11684 -1.10442 -1.00586 1.10966 -3.11170 2.69417 -1.44353 0.60992 -1.39200 0.75348 2.80692 -3.04370 -0.95473 1.12903 1.01234 3.10131 -1.09811 3.04617 -1.12768 0.94975 -1.01060 1.09873 -3.10702 -1.06254 3.08660 1.04946 -3.11678 1.03236 -1.00478 0.97390 -1.16015 3.08590 0.52307 2.64547 -1.53105 2.60587 -1.55492 0.55175 -1.48678 0.63561 2.74228 2.88086 -1.20152 0.88027 -1.27523 0.92557 3.00737 0.78319 2.98400 -1.21740 3.13726 1.06942 -1.02161 0.95000 -1.11784 3.07431 -1.15657 3.05878 0.96775 1.87697 -1.27498 -2.24494 0.88629 -0.16585 2.96539 -0.66133 1.38830 -2.77586 -2.77519 -0.72555 1.39346 1.39094 -2.84261 -0.72360 0.56606 2.62864 -1.49923 -1.48022 0.58237 2.73768 2.68487 -1.53573 0.61959 3.07675 -0.07468 -0.05455 3.07721 -3.09931 0.01239 0.03227 -3.13921 0.03797 -3.11151 -3.09433 0.03937 3.11635 -0.08033 -0.03494 3.05156 3.04478 -1.15688 0.96632 0.87765 2.95918 -1.20081 -1.15870 0.92283 3.04603 0.00846 3.13113 -3.10355 0.01912 -1.02111 -3.06884 1.09599 -3.10705 1.12840 -0.98995 1.11912 -0.92861 -3.04697 1.01471 -1.10283 3.06093 -1.11481 3.05085 0.93141 3.11724 0.99971 -1.11972 0.00248 3.14158 -3.13114 0.00796 -0.01474 3.13209 3.11890 -0.01746 -0.02599 3.11814 3.13469 -0.00437 0.00523 3.13017 -3.08185 0.04309 -0.01578 3.14149 3.12048 -0.00545 0.02088 -3.13630 -3.10408 0.02193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.007210 0.001373 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.352066e-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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 11 15 5 10 20 21 14 17 18 6 8 28 7 29 30 11 12 31 9 32 33 10 34 35 36 37 38 39 13 16 19 23 15 40 41 42 43 22 44 20 45 46 21 47 48 24 25 49 50 51 52 24 53 26 54 55 27 56 27 57 58 1.8917 1.8971 1.5009 1.485 1.4726 1.4733 1.4841 1.4858 1.4873 1.5351 1.5449 1.1091 1.5604 1.1089 1.1088 1.5493 1.5337 1.1024 1.5498 1.1032 1.1073 1.5435 1.1051 1.1035 1.104 1.1093 1.1046 1.1053 1.4489 1.4023 1.4548 1.4398 1.5388 1.1188 1.1059 1.1033 1.1023 1.4261 1.0968 1.538 1.1065 1.1195 1.5371 1.1195 1.1056 1.4323 1.4353 1.1028 1.1116 1.1115 1.1026 1.3946 1.0956 1.3971 1.0945 1.0966 1.3949 1.0969 1.4306 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A111 A112 A113 A114 11 5 20 14 14 17 2 2 2 6 6 8 5 5 5 7 7 29 6 6 6 11 11 12 5 5 5 9 9 32 8 8 8 10 10 34 2 2 2 9 9 36 1 1 1 7 7 38 7 7 13 12 12 19 4 4 4 15 15 40 1 1 1 14 14 42 12 12 22 4 4 4 20 20 45 4 4 4 21 21 47 13 13 24 3 3 3 17 17 49 3 3 3 18 18 51 16 16 24 13 13 26 19 19 22 19 19 27 23 23 27 25 25 26 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 15 10 21 17 18 18 6 8 28 8 28 28 7 29 30 29 30 30 11 12 31 12 31 31 9 32 33 32 33 33 10 34 35 34 35 35 9 36 37 36 37 37 7 38 39 38 39 39 13 16 16 19 23 23 15 40 41 40 41 41 14 42 43 42 43 43 22 44 44 20 45 46 45 46 46 21 47 48 47 48 48 24 25 25 17 49 50 49 50 50 18 51 52 51 52 52 24 53 53 26 54 54 22 55 55 27 56 56 27 57 57 26 58 58 99.4729 108.9068 109.5265 113.1308 113.1993 109.9327 108.2977 105.3675 107.003 115.2513 110.1408 110.3413 112.7495 109.1043 107.9776 109.8023 109.4161 107.6474 109.1345 111.8791 105.8259 113.2219 106.8216 109.574 103.0335 112.111 110.1603 112.8319 110.3182 108.3287 102.166 110.2051 112.9261 110.4819 112.5633 108.4142 105.9443 107.896 108.9723 113.4733 111.3077 109.0716 115.3732 103.8545 107.7179 111.9552 109.5512 108.0047 122.0391 119.2857 118.6727 119.0889 123.2126 117.6963 110.9786 111.8872 108.3738 109.7144 108.8167 106.9324 108.7044 108.8334 108.2542 110.3322 111.2134 109.4432 122.1344 119.4671 118.3769 109.7154 109.0329 111.7668 109.3114 108.9124 108.0586 109.8858 111.0678 109.7814 109.1358 109.2005 107.7225 119.7487 119.5925 120.6573 111.2691 105.5156 109.6713 111.2209 109.3506 109.7495 111.2658 109.6439 105.4707 109.4368 111.1752 109.7798 120.0454 119.5576 120.3881 121.2719 119.8519 118.8023 120.2369 119.0231 120.7398 121.078 118.4839 120.4375 120.6886 119.7002 119.6044 119.6281 120.4592 119.9066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 15 15 15 11 11 11 10 10 10 5 5 5 21 21 21 20 20 20 17 17 17 18 18 18 14 14 14 18 18 18 14 14 14 17 17 17 2 2 2 8 8 8 28 28 28 2 2 2 6 6 6 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 12 12 12 31 31 31 6 6 11 11 31 31 5 5 5 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 7 7 16 16 7 7 13 13 12 12 23 23 12 12 19 19 4 4 4 40 40 40 41 41 41 12 12 44 44 4 4 4 45 45 45 46 46 46 4 4 4 47 47 47 48 48 48 13 13 25 25 13 13 24 24 16 16 53 53 13 13 54 54 19 19 56 56 23 23 57 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 11 11 11 15 15 15 5 5 5 10 10 10 20 20 20 21 21 21 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 16 16 16 16 19 19 19 19 23 23 23 23 15 15 15 15 15 15 15 15 15 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 24 24 24 24 26 26 26 26 27 27 27 27 27 27 27 7 38 39 14 42 43 6 8 28 9 36 37 17 49 50 18 51 52 15 40 41 15 40 41 20 45 46 20 45 46 21 47 48 21 47 48 7 29 30 7 29 30 7 29 30 9 32 33 9 32 33 9 32 33 11 12 31 11 12 31 11 12 31 1 38 39 1 38 39 1 38 39 13 16 13 16 13 16 10 34 35 10 34 35 10 34 35 2 36 37 2 36 37 2 36 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.31659999999977 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5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -2.9614 2.2629 0.3951 3.7479 -164.9090 -159.8327 -168.0247 -4.9317 4.8738 4.0200 -0.6535 4.4228 -3.7692 -4.9317 4.8738 4.0200 -147.0453 -7.3642 -83.6063 -62.7726 -1.2676 80.1240 -43.0722 -1.0386 -44.4059 7.1685 -11756.4898 -3651.2968 -2676.9787 -53.3471 588.9401 96.3191 64.7029 -110.2226 78.2137 -2371.8917 -2419.3095 -1041.0395 -48.7044 17.2451 24.0328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.31659999999977 AuxInfo=1/0/N:27,26,22,9,25,24,8,23,16,17,18,14,10,20,21,15,6,11,19,7,5,13,12,4,3,2,1/E:(10,11)(14,15)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,19.3,22.3,23.3/rA:58SOONCCCCCCCC3C3CCC3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s5;s8;s2s9;s1s7;s7;s12;s4;s1s14;s12;s4;s4;s13;s3s17;s3s18;s16;s13;s19s22;s19;s23;s25s26;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s17;s18;s18;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2041561 0.0988404 0.0933056 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= 325 325 325 325 325 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 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= 26106 NPrTT= 129945 LenC2= 21851 LenP2D= 65016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.00D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 327 327 327 327 327 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1496.24856939949 -1496.39092194228 -0.142352542789 -1496.66803046870 -0.277108526420 -1496.67112813166 -0.003097662961 -1496.68704798287 -0.015919851206 -1496.68914522436 -0.002097241493 -1496.68928645931 -0.000141234950 -1496.68929939490 -0.000012935596 -1496.68933420980 -0.000034814894 -1496.68934421758 -0.000010007780 -1496.68934204002 0.000002177562 -1496.68934471038 -0.000002670365 -1496.68934476615 -0.000000055772 -1496.68934476720 -0.000000001050 -1496.68934476743 -0.000000000222 -1496.68934476741 0.000000000021 -1496.68934477 16 1.492005371729e+03 -8.857245427794e+03 3.191924414124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16508996e+00 8.90290185e-01 1.55429017e-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 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 1 1 -0.001796830 -0.031818957 0.021206503 0.026695173 -0.009295560 -0.006550962 0.020807499 -0.008837782 -0.024017321 -0.000629785 0.005581612 0.004976229 -0.009673092 -0.010140552 0.020805557 0.004453637 -0.007966261 0.000470134 0.003347915 0.024064501 0.015941774 -0.007197868 0.004847469 0.011563739 -0.014508544 0.003876366 -0.012248835 0.004798227 0.016590766 -0.017964584 -0.016798347 0.003844227 -0.004147211 -0.004450512 0.014573010 0.024818985 0.005721973 0.010612280 0.001783760 -0.003745613 0.008026240 0.010930401 0.009694029 0.009482413 -0.009070655 0.005497269 0.009816206 -0.000111023 0.004837237 0.009802047 0.001735133 0.002729811 0.012339658 -0.004177928 -0.005371453 -0.009969660 -0.002034997 0.006670862 -0.005262253 0.012954243 -0.013266533 0.000682461 -0.006660695 -0.009768732 -0.020853345 -0.006057453 0.017980264 0.000261443 -0.025644978 -0.015177600 -0.007138695 0.015463047 0.007166020 -0.009408321 -0.020252482 0.008764890 0.018903173 0.006383503 -0.012138981 -0.023200843 -0.004623480 -0.003633389 -0.010536361 0.002143776 -0.005524490 -0.002663120 0.004811052 0.001971856 0.006170996 -0.000121791 0.004437158 -0.001554252 -0.009705440 -0.004490702 -0.002591440 0.002845612 0.002991991 0.003872809 0.005736778 -0.004419288 -0.002987199 -0.003733336 -0.002460189 0.005692323 -0.001454387 0.001721486 -0.001583571 -0.007429218 0.003426546 0.010250935 -0.001019045 -0.003324692 -0.003732717 0.004227975 0.002663516 0.006589177 -0.000652287 -0.005229165 -0.011106213 -0.004742101 0.003718531 -0.000746403 0.004166959 0.004006782 0.004570468 0.001280666 -0.001627986 0.002649106 -0.008297916 0.000704050 0.005468283 0.004718030 -0.001188966 0.000547603 0.007120327 0.004364514 -0.012850598 -0.003775771 -0.000087999 -0.012321263 -0.006392091 -0.007303622 0.001889173 0.002243821 0.005591865 -0.003054916 -0.002348989 -0.003055839 0.008773785 0.006470116 -0.003859641 0.009053745 0.005537951 0.001448897 -0.002085978 -0.006235505 -0.004442522 -0.003066888 0.003957993 -0.001420770 0.007144274 0.006731054 -0.001139545 -0.005322732 -0.003360014 -0.003855575 -0.004900911 0.001129597 0.004255436 0.002914215 -0.003811230 0.001120837 -0.003893972 -0.005512991 0.031818957 0.009329136 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1496.72024926200 -1496.72026975659 -0.000020494592 -1496.72026964618 0.000000110413 -1496.72026998098 -0.000000334809 -1496.72027000739 -0.000000026411 -1496.72027001112 -0.000000003728 -1496.72027001140 -0.000000000282 -1496.72027001154 -0.000000000135 -1496.72027001147 0.000000000071 -1496.72027001 9 1.489957292906e+03 -8.804896588901e+03 3.167144420369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369546 IEndB= 369546 NGot= 939524096 MDV= 939287131 LenX= 939287131 LenY= 939171090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.753445 -18.751972 -13.990106 -9.945463 -9.940974 -9.933376 -9.932670 -9.920281 -9.919776 -9.917745 -9.914701 -9.912818 -9.911958 -9.910970 -9.910812 -9.908316 -9.905964 -9.904500 -9.903167 -9.902147 -9.902070 -9.902062 -9.900310 -9.899689 -9.898769 -9.897827 -7.660989 -5.684499 -5.679861 -5.669609 -0.925129 -0.923709 -0.835268 -0.791488 -0.753850 -0.734009 -0.716567 -0.710367 -0.692653 -0.692341 -0.678175 -0.666199 -0.650601 -0.633817 -0.609772 -0.580506 -0.575818 -0.561431 -0.552251 -0.546308 -0.536783 -0.525609 -0.509088 -0.497284 -0.494064 -0.463122 -0.450129 -0.448887 -0.444284 -0.436534 -0.431295 -0.423405 -0.414063 -0.412754 -0.407233 -0.393661 -0.392018 -0.389492 -0.379520 -0.378435 -0.370798 -0.368800 -0.364371 -0.362364 -0.357870 -0.353273 -0.345364 -0.342687 -0.339476 -0.335175 -0.328742 -0.319743 -0.316801 -0.314262 -0.313410 -0.308242 -0.305467 -0.296437 -0.294139 -0.291450 -0.285205 -0.281731 -0.275689 -0.263539 -0.257335 -0.250025 -0.243328 -0.217571 -0.197054 -0.196561 -0.187293 -0.174287 -0.164294 -0.066122 -0.037766 -0.006494 0.017385 0.029399 0.049324 0.056388 0.063004 0.078615 0.081900 0.088359 0.089985 0.094200 0.097746 0.105800 0.106693 0.111793 0.114574 0.116375 0.121743 0.124607 0.127260 0.128701 0.131085 0.136525 0.137263 0.140192 0.142394 0.144777 0.147054 0.155875 0.157880 0.159678 0.165935 0.169114 0.171142 0.172045 0.177789 0.181708 0.185537 0.188945 0.193278 0.197995 0.201491 0.205218 0.206755 0.208638 0.212605 0.213611 0.214767 0.221336 0.225289 0.229563 0.232370 0.238477 0.239418 0.245465 0.253566 0.254755 0.257365 0.266637 0.269899 0.274555 0.280391 0.284358 0.294626 0.300923 0.303201 0.310137 0.314089 0.318301 0.323307 0.324913 0.330381 0.334238 0.336699 0.339554 0.344448 0.348129 0.350847 0.357234 0.359753 0.369380 0.370683 0.371667 0.375029 0.378312 0.382111 0.383757 0.389774 0.392532 0.396937 0.403859 0.409747 0.412084 0.414995 0.417441 0.420575 0.423216 0.424075 0.434058 0.437920 0.439959 0.447142 0.453708 0.459275 0.463805 0.467815 0.480199 0.482578 0.490559 0.494962 0.499406 0.505418 0.514366 0.525891 0.539339 0.550425 0.554518 0.576585 0.585803 0.596273 0.601180 0.605034 0.614514 0.619950 0.623324 0.636226 0.648525 0.675405 0.680941 0.689851 0.713142 0.734354 0.744634 0.751174 0.761715 0.776978 0.801960 0.816064 0.822872 0.842474 0.855278 0.864863 0.867031 0.883908 0.891205 0.901071 0.907543 0.910064 0.918958 0.929118 0.931274 0.944598 0.958780 0.959001 0.964362 0.968767 0.969325 0.984842 0.993500 1.004136 1.007362 1.014501 1.028665 1.039005 1.051367 1.060077 1.075954 1.087059 1.093585 1.101101 1.103795 1.115744 1.121537 1.127643 1.136154 1.139721 1.146545 1.152748 1.168186 1.182055 1.186430 1.194892 1.203025 1.207496 1.212941 1.231983 1.236296 1.274853 1.278236 1.297519 1.308250 1.344020 1.357894 1.388476 1.411401 1.455388 1.472799 1.491545 1.517779 1.547219 1.571546 1.714007 1.767051 5.176734 5.196044 5.306693 7.453791 22.304425 22.468124 22.471991 22.484766 22.533201 22.551787 22.557232 22.579619 22.583555 22.595226 22.604613 22.611786 22.638205 22.655057 22.658961 22.665048 22.669484 22.685045 22.712377 22.715873 22.754000 22.780800 22.809612 31.538281 41.529548 41.558134 191.696205 121.096290 29.118216 29.118368 22.049521 15.959498 15.959714 15.958503 15.958557 15.958151 15.957180 15.957666 15.957281 15.953571 15.953383 15.956609 15.954409 15.956890 15.957542 15.956766 15.955431 15.954424 15.955298 15.955241 15.954243 15.956161 15.954010 15.953653 18.393064 17.452904 17.460299 17.473775 2.391446 2.361193 1.820444 1.462277 1.453640 1.514679 1.626068 1.583597 1.563427 1.501256 1.521567 1.636351 1.698774 1.655744 1.587984 1.541290 1.648863 1.596002 1.422650 1.488024 1.426147 1.480343 1.621433 1.325666 1.417948 1.050166 1.301955 1.199505 1.176756 1.191527 1.156327 1.186613 1.273461 1.095806 1.083966 1.145301 1.302350 1.246871 1.341521 1.230089 1.177996 1.367414 1.173694 1.442954 1.420918 1.300924 1.211824 1.337151 1.044616 1.274685 1.295142 1.433685 1.268935 1.315257 1.300293 1.188240 1.363286 1.311766 1.380988 1.396974 1.270657 1.361824 1.463599 2.047481 1.634181 2.024605 1.299394 1.171677 2.209055 2.108554 1.368744 1.813145 1.713341 1.392202 1.424244 1.424388 1.875360 2.170083 1.596269 1.797774 1.964886 1.190181 1.175158 1.418092 1.106309 1.238157 1.188485 1.319065 1.206486 1.244977 1.189466 1.235580 1.223386 1.299130 1.340130 1.236320 1.441344 1.409958 1.498768 1.199387 1.236225 1.304461 1.316994 1.343614 1.229734 1.323205 1.298543 1.263001 1.320921 1.489716 1.293902 1.233689 1.382305 1.355418 1.394996 1.379606 1.330116 1.260065 1.522242 1.120820 1.410642 1.438613 1.267503 1.283219 1.328015 1.509188 1.440460 1.546479 1.307512 1.524129 1.410106 1.223348 1.270496 1.308304 1.319962 1.628649 1.449791 1.371090 1.537933 1.743752 1.328971 1.605713 1.663626 1.503558 1.790100 1.668455 1.705633 1.754929 1.725200 2.215146 1.739329 1.702774 1.897094 1.762357 1.633129 2.008692 1.833716 1.648659 1.659843 1.835152 1.904597 1.876009 1.846117 1.522889 1.753291 1.820868 1.793996 2.238492 2.173822 2.315472 1.869590 2.168013 1.817635 2.170731 2.113784 2.375907 1.994337 1.952439 2.186858 2.181849 1.983134 2.021853 1.738271 1.964858 2.194288 1.963160 2.078341 2.004533 2.089300 2.053297 2.260820 2.001726 1.984422 1.856401 2.294744 1.906083 1.992410 2.406033 1.991113 2.242130 2.229873 3.384295 2.653280 2.355246 2.376106 2.891229 2.471327 2.243388 2.375093 2.499839 2.160570 2.493903 2.156239 2.557985 2.659949 2.661708 2.570481 2.867330 2.716827 2.838569 2.921346 2.841174 2.842249 2.798302 2.905796 2.991964 2.937106 2.978420 2.963138 2.947828 2.932534 2.944278 2.859593 2.918727 2.966159 2.972732 3.054023 2.847590 2.910171 2.902875 2.722570 2.686772 2.808773 2.775129 2.781941 2.593408 2.802146 2.649619 2.696174 2.779594 2.686135 2.747810 2.739551 2.679562 2.736015 2.675909 2.760292 2.849716 2.841077 2.742940 2.690343 2.716389 2.980948 2.947183 3.036125 2.677994 3.005270 2.871154 3.122353 2.966014 3.005348 2.932712 3.003775 2.990034 3.529141 3.065732 5.179129 5.201160 13.885660 13.845880 13.871846 29.733563 57.409762 57.406251 57.407237 57.406491 57.411616 57.409018 57.411723 57.403012 57.404059 57.398918 57.390796 57.390646 57.404496 57.390892 57.393388 57.376098 57.386497 57.399865 57.383879 57.407482 57.400237 57.391417 57.381049 80.072308 105.847413 105.845219 495.214074 1.489957292906D+03 PT15354.900S Mon May 8 02:34:58 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74100 1.22741 0.97697 1.00849 1.06627 0.85352 1.79213 1.79852 1.80688 0.21181 0.21121 0.20970 0.62081 0.69820 0.80732 0.37875 0.57253 0.78164 1.13228 0.85944 0.93877 0.90156 1.17144 1.17825 1.10026 0.38363 0.31842 0.27696 1.13229 0.85947 0.94230 0.87988 1.07807 1.31621 1.05556 0.25838 0.45217 0.24895 1.15938 0.83086 0.83306 0.74609 0.90511 1.18608 0.93365 0.04528 0.36677 0.06047 1.17437 0.81399 0.74481 0.53222 0.83152 0.93619 0.81331 0.03917 0.07521 0.04058 1.17427 0.81406 0.72652 0.63628 0.89069 0.89498 0.89027 0.12572 0.18135 0.14079 1.17424 0.81393 0.71871 0.60040 0.88588 0.87169 0.89486 0.10937 0.04644 0.05827 1.17422 0.81417 0.72668 0.61155 0.91413 0.89874 0.88867 0.21083 0.16492 0.08822 1.17422 0.81422 0.72801 0.59954 0.89024 0.93493 0.87554 0.10714 0.27652 0.09252 1.17435 0.81419 0.74806 0.57704 0.86701 0.84176 0.90857 0.09752 0.11385 0.16531 1.17430 0.81408 0.71134 0.83738 0.87085 0.88945 0.90495 0.20158 0.22232 0.19981 1.17432 0.81373 0.75443 0.38567 0.83885 0.88141 0.89373 0.05636 -0.09265 -0.16053 1.17425 0.81363 0.75701 0.42122 0.85584 0.89885 0.90492 0.06453 -0.09342 0.02923 1.17428 0.81415 0.73189 0.62515 0.85312 0.88899 0.91548 0.02906 0.15205 0.14495 1.17424 0.81411 0.71745 0.77409 0.86926 0.90099 0.92065 0.10198 0.17635 0.26190 1.17430 0.81397 0.75014 0.52679 0.85067 0.89825 0.90243 0.16576 0.13572 0.20689 1.17428 0.81417 0.73545 0.59516 0.80996 0.91333 0.93785 0.04610 0.15476 0.18945 1.17427 0.81416 0.73503 0.59717 0.92645 0.93528 0.80351 0.13872 0.17252 0.05182 1.17427 0.81372 0.75891 0.38793 0.85259 0.89676 0.90312 0.03086 -0.20761 -0.02856 1.17433 0.81414 0.74518 0.59389 0.93685 0.95323 0.73049 0.16316 0.16871 0.05281 1.17433 0.81415 0.74475 0.59764 0.74418 0.92021 0.95638 0.04908 0.15389 0.18470 1.17436 0.81407 0.75226 0.52775 0.84532 0.89194 0.89486 0.20520 0.06147 0.11461 1.17433 0.81387 0.75550 0.52972 0.83844 0.90911 0.88816 0.18106 0.18352 0.08411 1.17433 0.81395 0.75035 0.56750 0.84255 0.90202 0.88993 0.18558 0.20945 0.14841 1.17434 0.81395 0.75150 0.55246 0.84396 0.90106 0.88694 0.21096 0.20198 0.11670 1.17436 0.81405 0.75306 0.51923 0.84486 0.88905 0.89746 0.20929 0.05868 0.13640 1.17437 0.81410 0.75444 0.52220 0.83677 0.89147 0.90072 0.12098 0.07660 0.16042 0.52454 0.23338 0.51812 0.27828 0.51635 0.26982 0.52618 0.21620 0.51741 0.24029 0.51803 0.26301 0.51821 0.25154 0.51730 0.24357 0.52214 0.25922 0.52323 0.28026 0.51577 0.22091 0.51457 0.22287 0.51766 0.27373 0.51763 0.25842 0.51325 0.21364 0.52083 0.22302 0.52288 0.24047 0.51823 0.26263 0.51822 0.28530 0.51718 0.28384 0.51975 0.27442 0.52005 0.26257 0.51859 0.28596 0.51862 0.28595 0.52010 0.26308 0.52165 0.25079 0.52269 0.26037 0.52013 0.23883 0.52026 0.24004 0.52138 0.24902 0.52114 0.24745 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 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 H H 0.236849 -0.261000 -0.223280 -0.066750 -0.001383 -0.474927 -0.173786 -0.492119 -0.492886 -0.307663 -0.826061 0.454684 0.173944 -0.329117 -0.711005 -0.424921 -0.370504 -0.348923 0.418018 -0.332789 -0.339304 -0.281834 -0.357812 -0.484082 -0.453860 -0.296434 -0.252067 0.242083 0.203593 0.213824 0.257620 0.242291 0.218965 0.230244 0.239126 0.218636 0.196514 0.263323 0.262560 0.208614 0.223946 0.273118 0.256151 0.236649 0.219140 0.196480 0.198983 0.205831 0.217374 0.195455 0.195434 0.216819 0.227561 0.216939 0.241034 0.239701 0.229601 0.231406 0.00000 -9.94097 -9.93338 -9.93267 -9.92028 -9.91978 -9.91775 -9.91470 -9.91282 -9.91196 -9.91097 -9.91081 -9.90832 -9.90596 -9.90450 -9.90317 -9.90215 -9.90207 -9.90206 -9.90031 -9.89969 -9.89877 -9.89783 -7.66099 -5.68450 -5.67986 -5.66961 -0.92513 -0.92371 -0.83527 -0.79149 -0.75385 -0.73401 -0.71657 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0.22134 0.22529 0.22956 0.23237 0.23848 0.23942 0.24547 0.25357 0.25475 0.25736 0.26664 0.26990 0.27456 0.28039 0.28436 0.29463 0.30092 0.30320 0.31014 0.31409 0.31830 0.32331 0.32491 0.33038 0.33424 0.33670 0.33955 0.34445 0.34813 0.35085 0.35723 0.35975 0.36938 0.37068 0.37167 0.37503 0.37831 0.38211 0.38376 0.38977 0.39253 0.39694 0.40386 0.40975 0.41208 0.41500 0.41744 0.42058 0.42322 0.42408 0.43406 0.43792 0.43996 0.44714 0.45371 0.45927 0.46381 0.46782 0.48020 0.48258 0.49056 0.49496 0.49941 0.50542 0.51437 0.52589 0.53934 0.55042 0.55452 0.57659 0.58580 0.59627 0.60118 0.60503 0.61451 0.61995 0.62332 0.63623 0.64852 0.67540 0.68094 0.68985 0.71314 0.73435 0.74463 0.75117 0.76171 0.77698 0.80196 0.81606 0.82287 0.84247 0.85528 0.86486 0.86703 0.88391 0.89120 0.90107 0.90754 0.91006 0.91896 0.92912 0.93127 0.94460 0.95878 0.95900 0.96436 0.96877 0.96932 0.98484 0.99350 1.00414 1.00736 1.01450 1.02867 1.03901 1.05137 1.06008 1.07595 1.08706 1.09359 1.10110 1.10379 1.11574 1.12154 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 0.74104 1.22735 0.97778 1.00839 1.07039 0.86324 1.79207 1.80218 1.80078 0.21212 0.21094 0.21103 0.61537 0.74022 0.72371 0.44038 0.70905 0.68011 1.13241 0.85936 0.94459 0.92091 1.11968 1.08026 1.19818 0.38443 0.27987 0.38179 1.13243 0.85935 0.94999 0.90149 1.02852 1.25835 1.11349 0.26183 0.42240 0.32069 1.15941 0.83089 0.83049 0.75219 0.91154 1.18503 0.90965 0.07608 0.36901 0.07105 1.17449 0.81400 0.74361 0.56530 0.77365 0.90052 0.85623 0.01679 0.07122 0.08500 1.17431 0.81407 0.72629 0.64792 0.88017 0.90260 0.87457 0.14102 0.18133 0.11678 1.17428 0.81397 0.71671 0.61959 0.88082 0.86483 0.88888 0.08594 0.03910 0.05956 1.17429 0.81420 0.72498 0.63746 0.90176 0.88273 0.88135 0.19745 0.16256 0.10134 1.17430 0.81425 0.72731 0.62146 0.86557 0.91640 0.88052 0.09640 0.23760 0.13236 1.17445 0.81422 0.74743 0.60285 0.86632 0.79822 0.90681 0.09981 0.09183 0.18713 1.17437 0.81411 0.71142 0.84180 0.83713 0.89010 0.89767 0.19104 0.26236 0.18377 1.17440 0.81380 0.75232 0.42463 0.79814 0.88534 0.89161 0.10157 -0.10081 -0.16989 1.17436 0.81371 0.74962 0.50952 0.80435 0.89644 0.90038 0.17341 -0.15835 0.00227 1.17434 0.81418 0.73042 0.63868 0.85247 0.92477 0.85119 0.03395 0.18834 0.10276 1.17435 0.81411 0.71662 0.79227 0.85061 0.91743 0.86580 0.09926 0.23185 0.20556 1.17435 0.81400 0.74941 0.56122 0.81095 0.90029 0.91086 0.20312 0.09774 0.18903 1.17434 0.81421 0.73454 0.60643 0.79267 0.93425 0.90615 0.05954 0.19488 0.13588 1.17432 0.81418 0.73338 0.61598 0.93439 0.88200 0.82124 0.16335 0.15872 0.04897 1.17436 0.81379 0.75489 0.44967 0.80577 0.89819 0.89981 0.12272 -0.27686 -0.04789 1.17441 0.81414 0.74460 0.61071 0.94512 0.87757 0.76247 0.17901 0.14573 0.05999 1.17441 0.81415 0.74471 0.61229 0.71388 0.95548 0.91619 0.05309 0.18781 0.14645 1.17439 0.81411 0.75236 0.53606 0.80461 0.90205 0.90451 0.22161 0.06607 0.09249 1.17437 0.81392 0.75331 0.55410 0.78328 0.93939 0.89379 0.22163 0.18307 0.07586 1.17437 0.81399 0.75122 0.57334 0.80147 0.91632 0.89781 0.21251 0.17857 0.14720 1.17438 0.81398 0.75205 0.56135 0.79990 0.92111 0.89106 0.22534 0.19437 0.10200 1.17440 0.81410 0.75199 0.54374 0.79543 0.90289 0.90885 0.24005 0.03680 0.12634 1.17441 0.81414 0.75334 0.53645 0.79495 0.90030 0.91146 0.19430 0.02172 0.14831 0.51792 0.24459 0.51208 0.27732 0.51162 0.28372 0.51842 0.21684 0.51319 0.25174 0.51338 0.27223 0.51400 0.25779 0.51270 0.25845 0.51674 0.26574 0.51628 0.28807 0.51182 0.23970 0.51081 0.22784 0.51003 0.29083 0.51431 0.26930 0.50984 0.23296 0.51474 0.20308 0.51819 0.26150 0.51394 0.27478 0.50955 0.29909 0.50904 0.29608 0.51397 0.26608 0.51592 0.27185 0.51205 0.29616 0.51211 0.29614 0.51586 0.27102 0.51673 0.26018 0.51353 0.21488 0.51605 0.24636 0.51621 0.24748 0.51655 0.25560 0.51632 0.25633 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 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 H H 0.173851 -0.301493 -0.248534 -0.095338 -0.000815 -0.459048 -0.143681 -0.478115 -0.466165 -0.289080 -0.803781 0.428892 0.134307 -0.311107 -0.667859 -0.410961 -0.352892 -0.346543 0.405534 -0.313744 -0.318466 -0.268256 -0.392731 -0.466811 -0.435529 -0.294610 -0.249375 0.237492 0.210601 0.204668 0.264741 0.235073 0.214384 0.228210 0.228846 0.217523 0.195651 0.248472 0.261354 0.199141 0.216396 0.257205 0.282178 0.220302 0.211278 0.191365 0.194880 0.219946 0.212231 0.191792 0.191749 0.213115 0.223087 0.271581 0.237584 0.236314 0.227843 0.227350 0.00000 -1.46583535e+00 9.35364707e-01 2.84470908e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7258 2.3775 0.0723 4.4203 -169.1060 -156.2980 -168.5141 -2.8776 5.4068 2.7588 -4.4666 8.3414 -3.8747 -2.8776 5.4068 2.7588 -165.0423 -19.8059 -106.8116 -70.7600 43.7591 77.7313 -50.6851 -5.7031 -43.7346 11.9553 -11083.7914 -3692.5290 -3119.0146 501.2811 656.9282 395.6359 -6.9304 -54.7334 28.1662 -2267.0121 -2373.0756 -1123.5477 -76.6800 33.9483 144.1325 0 -1496.72027 4.725E-9 1.007E-5 -3.3208288,6.2016011,-2.8807723,-2.1394125,4.0198398,2.0511083 C01 [X(C23H31N1O2S1)] -1.4658353 0.9353647 0.0284471 @ 0.000009046 -0.000013444 0.000001187 0.000001628 -0.000008391 -0.000036283 0.000002821 -0.000007945 -0.000010075 -0.000010440 0.000050672 -0.000004462 -0.000025147 -0.000012244 0.000022880 -0.000006095 0.000009801 -0.000008088 0.000003241 -0.000018990 0.000005525 0.000013614 0.000002330 0.000005012 0.000010813 -0.000004820 0.000000369 -0.000003835 0.000006643 0.000013466 -0.000037186 0.000014756 0.000001967 0.000003325 0.000007507 0.000006074 -0.000015133 0.000004311 -0.000007489 -0.000014799 -0.000018737 0.000011493 0.000000511 -0.000018227 -0.000013771 0.000001249 -0.000013823 0.000002044 0.000025242 -0.000019010 0.000002906 0.000005024 -0.000017236 -0.000024516 -0.000003015 -0.000011992 -0.000009967 -0.000008636 0.000005958 0.000032026 -0.000003206 0.000006509 0.000008520 0.000000486 0.000003535 -0.000006377 0.000006616 0.000008353 -0.000000423 0.000007077 0.000006552 -0.000015003 0.000002459 0.000004513 -0.000002003 -0.000000983 -0.000002696 -0.000005202 0.000002720 0.000013709 -0.000003381 0.000009314 0.000006110 0.000001845 0.000003169 -0.000010557 0.000001617 -0.000001117 -0.000000426 0.000003150 0.000012293 -0.000008033 0.000010336 0.000001255 -0.000002409 -0.000003421 -0.000007159 -0.000005200 0.000006110 -0.000001219 0.000008972 0.000002496 0.000000848 0.000004401 0.000007678 0.000005141 0.000006330 0.000006849 -0.000003883 0.000003511 0.000006664 0.000007807 0.000000743 -0.000001321 0.000003401 -0.000005766 0.000009377 0.000012041 -0.000011080 0.000000925 -0.000011695 0.000010456 -0.000000056 -0.000004710 0.000000676 0.000008200 -0.000006785 -0.000000861 0.000003868 0.000002041 -0.000010297 -0.000006505 -0.000000787 -0.000000823 0.000003690 -0.000005217 -0.000003491 0.000002356 -0.000001988 0.000005299 -0.000000182 0.000003935 0.000007137 -0.000002886 -0.000000117 0.000004575 0.000005700 0.000003636 -0.000000556 0.000003195 0.000004550 0.000004003 0.000002176 -0.000001965 0.000007041 0.000000692 -0.000001368 -0.000006000 -0.000011760 0.000004719 0.000003261 -0.000006259 -0.000001773 -0.000000835 -0.000007753 0.000001274 0.000004761 -0.000009675 0.000003930 0.000005168 0.000000915 0.000003032 0.000006296 -0.000004449 354.31659999999977 AuxInfo=1/0/N:27,26,22,9,25,24,8,23,16,17,18,14,10,20,21,15,6,11,19,7,5,13,12,4,3,2,1/E:(10,11)(14,15)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,19.3,22.3,23.3/rA:58SOONCCCCCCCC3C3CCC3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s5;s8;s2s9;s1s7;s7;s12;s4;s1s14;s12;s4;s4;s13;s3s17;s3s18;s16;s13;s19s22;s19;s23;s25s26;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s17;s18;s18;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000039474 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C23H31NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.31659999999977 0 1 AuxInfo=1/0/N:27,26,22,9,25,24,8,23,16,17,18,14,10,20,21,15,6,11,19,7,5,13,12,4,3,2,1/E:(10,11)(14,15)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,19.3,22.3,23.3/rA:58SOONCCCCCCCC3C3CCC3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s5;s8;s2s9;s1s7;s7;s12;s4;s1s14;s12;s4;s4;s13;s3s17;s3s18;s16;s13;s19s22;s19;s23;s25s26;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s17;s18;s18;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24440.inp" -scrdir="/scratch/" chk=000039474-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 000039474 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 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 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000354 0.000082 0.085794 0.022721 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.426733e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2651.0746681658 340 784 340 104 104 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 C23H31NO2S 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 0 354.31659999999977 AuxInfo=1/0/N:27,26,22,9,25,24,8,23,16,17,18,14,10,20,21,15,6,11,19,7,5,13,12,4,3,2,1/E:(10,11)(14,15)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,19.3,22.3,23.3/rA:58SOONCCCCCCCC3C3CCC3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s6;s5;s8;s2s9;s1s7;s7;s12;s4;s1s14;s12;s4;s4;s13;s3s17;s3s18;s16;s13;s19s22;s19;s23;s25s26;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s17;s17;s18;s18;s20;s20;s21;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2041561 0.0988404 0.0933056 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= 26106 NPrTT= 129945 LenC2= 21851 LenP2D= 65016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 4.00D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 325 327 327 327 327 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1496.32098394143 -1496.44213949472 -0.121155553288 -1496.69597329844 -0.253833803714 -1496.70472472963 -0.008751431192 -1496.71841948544 -0.013694755818 -1496.71977200285 -0.001352517410 -1496.71991157906 -0.000139576206 -1496.71993016048 -0.000018581416 -1496.72014380158 -0.000213641102 -1496.72015242969 -0.000008628116 -1496.72015067399 0.000001755709 -1496.72015284842 -0.000002174434 -1496.72015288902 -0.000000040596 -1496.72015289045 -0.000000001431 -1496.72015289079 -0.000000000345 -1496.72015289091 -0.000000000118 -1496.72015289096 -0.000000000049 -1496.72015289 17 1.489957814427e+03 -8.804898006616e+03 3.167145371132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370114 IEndB= 370114 NGot= 402653184 MDV= 402415651 LenX= 402415651 LenY= 402299610 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= 402652260 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. 174 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 4.44D+02 1.16D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.17D+02 2.15D+00. 174 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 4.20D-01 5.38D-02. 174 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.20D-04 8.76D-04. 98 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 2.32D-08 1.43D-05. 5 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.39D-12 6.95D-08. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 1.42D-15 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 802 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.836 11.663 269.431 35.187 -0.375 282.410 409.434 39.788 505.879 111.938 7.457 556.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15247.200S Mon May 8 03:38:48 2017 -88.06016 -18.75343 -18.75198 -13.99012 -9.94545 -9.94096 -9.93338 -9.93267 -9.92029 -9.91976 -9.91775 -9.91470 -9.91283 -9.91196 -9.91096 -9.91082 -9.90832 -9.90595 -9.90449 -9.90316 -9.90214 -9.90206 -9.90205 -9.90031 -9.89969 -9.89876 -9.89781 -7.66095 -5.68447 -5.67983 -5.66957 -0.92513 -0.92370 -0.83527 -0.79149 -0.75385 -0.73401 -0.71656 -0.71036 -0.69265 -0.69234 -0.67817 -0.66620 -0.65060 -0.63381 -0.60977 -0.58051 -0.57582 -0.56143 -0.55225 -0.54631 -0.53678 -0.52561 -0.50908 -0.49729 -0.49406 -0.46312 -0.45012 -0.44888 -0.44429 -0.43653 -0.43128 -0.42341 -0.41406 -0.41275 -0.40723 -0.39366 -0.39202 -0.38949 -0.37952 -0.37843 -0.37080 -0.36880 -0.36437 -0.36236 -0.35786 -0.35327 -0.34536 -0.34268 -0.33946 -0.33517 -0.32874 -0.31974 -0.31680 -0.31426 -0.31341 -0.30824 -0.30546 -0.29643 -0.29413 -0.29145 -0.28520 -0.28172 -0.27569 -0.26353 -0.25733 -0.25003 -0.24333 -0.21758 -0.19705 -0.19655 -0.18729 -0.17426 -0.16430 -0.06612 -0.03776 -0.00650 0.01740 0.02940 0.04932 0.05640 0.06300 0.07863 0.08191 0.08836 0.08999 0.09423 0.09775 0.10581 0.10670 0.11181 0.11459 0.11638 0.12175 0.12461 0.12726 0.12871 0.13109 0.13653 0.13727 0.14020 0.14240 0.14478 0.14705 0.15588 0.15789 0.15968 0.16593 0.16912 0.17115 0.17205 0.17780 0.18172 0.18554 0.18895 0.19328 0.19801 0.20150 0.20522 0.20675 0.20864 0.21261 0.21361 0.21477 0.22133 0.22531 0.22957 0.23238 0.23848 0.23944 0.24547 0.25357 0.25477 0.25737 0.26667 0.26990 0.27458 0.28046 0.28439 0.29464 0.30094 0.30320 0.31021 0.31412 0.31833 0.32333 0.32495 0.33041 0.33425 0.33671 0.33957 0.34446 0.34813 0.35085 0.35724 0.35977 0.36939 0.37069 0.37167 0.37502 0.37833 0.38215 0.38381 0.38977 0.39259 0.39704 0.40387 0.40974 0.41208 0.41500 0.41743 0.42055 0.42318 0.42407 0.43408 0.43792 0.43995 0.44716 0.45369 0.45927 0.46382 0.46783 0.48018 0.48261 0.49056 0.49497 0.49939 0.50543 0.51437 0.52589 0.53935 0.55044 0.55454 0.57660 0.58582 0.59629 0.60118 0.60503 0.61453 0.61995 0.62328 0.63623 0.64851 0.67543 0.68091 0.68983 0.71314 0.73434 0.74462 0.75118 0.76169 0.77685 0.80199 0.81604 0.82286 0.84247 0.85528 0.86484 0.86703 0.88391 0.89120 0.90110 0.90753 0.91008 0.91896 0.92912 0.93128 0.94462 0.95879 0.95902 0.96440 0.96879 0.96933 0.98488 0.99353 1.00414 1.00739 1.01450 1.02866 1.03900 1.05136 1.06007 1.07594 1.08706 1.09360 1.10108 1.10381 1.11575 1.12154 1.12764 1.13617 1.13973 1.14655 1.15276 1.16820 1.18206 1.18645 1.19493 1.20309 1.20753 1.21294 1.23198 1.23630 1.27486 1.27827 1.29759 1.30827 1.34405 1.35790 1.38847 1.41139 1.45538 1.47280 1.49154 1.51777 1.54721 1.57153 1.71400 1.76706 5.17674 5.19607 5.30669 7.45383 22.30443 22.46812 22.47199 22.48477 22.53321 22.55178 22.55723 22.57963 22.58356 22.59523 22.60461 22.61179 22.63821 22.65505 22.65896 22.66505 22.66948 22.68505 22.71239 22.71587 22.75400 22.78081 22.80961 31.53827 41.52955 41.55815 191.69624 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 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 H H 0.173994 -0.301570 -0.248485 -0.095383 -0.000919 -0.458964 -0.143216 -0.477947 -0.466173 -0.288882 -0.804076 0.428684 0.134409 -0.311104 -0.667800 -0.411082 -0.352856 -0.346517 0.405625 -0.313844 -0.318510 -0.268245 -0.392661 -0.466940 -0.435639 -0.294627 -0.249341 0.237546 0.210600 0.204637 0.264659 0.235038 0.214314 0.228175 0.228821 0.217504 0.195593 0.248490 0.261354 0.199145 0.216387 0.257211 0.282053 0.220323 0.211268 0.191381 0.194897 0.219904 0.212233 0.191835 0.191772 0.213125 0.223089 0.271588 0.237626 0.236325 0.227840 0.227332 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 S 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 0.173994 -0.301570 -0.248485 -0.095383 0.236627 -0.043726 0.121444 -0.028596 -0.009178 0.124215 -0.294232 0.428684 0.134409 0.104428 -0.128535 -0.190758 0.049793 0.068285 0.405625 0.090224 0.086387 -0.045156 -0.121073 -0.229313 -0.199313 -0.066787 -0.022009 0.00000 1.57832169e+00 -7.28019788e-01 4.12803531e-02 2.68836297e+02 1.16630416e+01 2.69431427e+02 3.51866074e+01 -3.74511566e-01 2.82410478e+02 -12.5443 -7.4314 -2.3520 0.0011 0.0012 0.0015 8.2873 13.9538 15.8884 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 -8.1269 11.1995 15.6511 20.3129 24.7485 45.4591 48.0815 61.6585 70.7257 87.3019 90.9864 123.9012 125.7022 147.1122 173.1901 178.6918 191.2250 218.3244 234.9960 241.9685 254.3506 278.6037 290.2908 319.3399 351.7279 375.6142 400.0641 409.8037 422.2010 447.8599 454.2818 468.8079 472.0400 481.6302 492.0406 523.6678 560.0993 583.0257 588.3847 592.5720 631.6455 660.1378 683.6812 691.4862 710.9775 745.2836 760.6209 767.6982 785.1082 788.8825 790.3415 809.4653 814.1094 825.8709 840.7132 848.4002 858.2367 879.4920 893.6197 896.6218 905.0815 916.7731 924.1139 948.1149 964.3259 979.8364 982.6289 990.9257 993.2165 998.5310 1017.9207 1026.8035 1027.4004 1033.9319 1041.1697 1049.7207 1054.0950 1067.9529 1082.0798 1083.8447 1098.8393 1103.3896 1120.4349 1122.1543 1132.7617 1142.4864 1152.0984 1160.5374 1170.1325 1176.4982 1184.4720 1189.3685 1192.9681 1198.5678 1218.9042 1235.0840 1236.9866 1245.2596 1250.0075 1265.0219 1269.6466 1272.0469 1275.8816 1292.9868 1294.1429 1297.6221 1312.6467 1315.0070 1318.0490 1328.2475 1340.4293 1342.4603 1348.6031 1357.7589 1364.7014 1370.7366 1385.5737 1390.5806 1404.8012 1420.3217 1433.7888 1442.4103 1443.7484 1446.2059 1447.3714 1450.6080 1457.4548 1458.6650 1460.3078 1460.8212 1467.0234 1479.3509 1489.9362 1519.7821 1588.6519 1598.9906 1631.2981 2860.6215 2865.8830 2879.4418 2953.7305 2957.6134 2966.2136 2969.1277 2975.5657 2997.1683 3003.3884 3012.3093 3018.5386 3026.7765 3028.5114 3034.6757 3035.8700 3052.6800 3055.0721 3074.2128 3077.9047 3078.8029 3082.7493 3088.3064 3096.2232 3115.9392 3118.0957 3125.7021 3130.3279 3150.3649 3152.5924 3163.4552 3.8079 3.6449 5.3427 2.9553 5.1470 3.9450 4.4731 4.3816 4.8982 5.4789 3.1670 4.6721 2.7008 4.7084 4.0801 4.1426 2.3579 3.0146 2.5579 2.1725 3.3563 3.0441 3.6909 2.3497 3.5095 2.5238 2.7049 2.8381 3.2909 5.4190 3.4288 2.7791 3.2723 3.2348 5.4610 5.6760 2.1667 3.1322 3.2960 1.9810 3.4688 3.1614 4.1700 4.5927 5.4676 1.3194 3.4064 2.5511 5.2899 1.8908 1.5597 2.9935 1.6317 4.0046 1.6009 1.9521 1.5649 1.7161 1.6978 2.2207 2.4635 1.4558 2.5381 2.0639 1.3902 3.2612 1.4001 1.6864 1.3990 2.1272 2.9601 3.6852 2.1877 2.3803 2.0627 2.7776 2.1588 3.0542 2.2420 3.0419 2.0970 1.8301 1.8889 2.1323 2.7080 1.4131 1.4589 1.2987 1.3873 1.1614 1.2984 1.0640 1.2170 1.4722 1.3080 1.8367 1.2597 1.4341 1.4469 1.3807 1.2917 1.6540 1.3401 1.2490 1.2898 1.2451 1.3466 1.2049 1.2363 1.2725 1.2805 1.2460 1.7709 1.4013 1.5819 1.2655 1.4290 1.7560 3.2736 2.9959 1.1208 1.0839 1.9211 1.2326 1.0864 1.0958 2.3133 1.0941 1.0905 1.0926 1.0986 1.0926 1.0914 3.4678 7.5157 5.1456 6.2295 1.0704 1.0703 1.0693 1.0663 1.0664 1.0621 1.0639 1.0829 1.0638 1.0583 1.0627 1.0569 1.0898 1.0992 1.0886 1.0892 1.0889 1.0988 1.1001 1.1007 1.0965 1.0978 1.1056 1.1085 1.0855 1.0860 1.0907 1.0892 1.0946 1.0989 1.0985 0.0001 0.0003 0.0008 0.0007 0.0019 0.0048 0.0061 0.0098 0.0144 0.0246 0.0154 0.0423 0.0251 0.0600 0.0721 0.0779 0.0508 0.0847 0.0832 0.0749 0.1279 0.1392 0.1833 0.1412 0.2558 0.2098 0.2551 0.2808 0.3456 0.6404 0.4169 0.3599 0.4296 0.4421 0.7790 0.9171 0.4005 0.6273 0.6723 0.4098 0.8154 0.8117 1.1484 1.2939 1.6284 0.4318 1.1611 0.8858 1.9211 0.6933 0.5740 1.1557 0.6372 1.6093 0.6667 0.8278 0.6791 0.7821 0.7988 1.0519 1.1890 0.7209 1.2771 1.0931 0.7617 1.8447 0.7965 0.9756 0.8131 1.2496 1.8071 2.2892 1.3605 1.4992 1.3175 1.8033 1.4132 2.0523 1.5467 2.1054 1.4918 1.3128 1.3971 1.5820 2.0473 1.0868 1.1409 1.0306 1.1192 0.9471 1.0733 0.8868 1.0205 1.2461 1.1450 1.6508 1.1357 1.3103 1.3320 1.3018 1.2269 1.5768 1.2853 1.2302 1.2728 1.2352 1.3671 1.2276 1.2654 1.3227 1.3556 1.3230 1.8976 1.5221 1.7359 1.4009 1.6163 2.0006 3.8064 3.5608 1.3575 1.3287 2.3593 1.5189 1.3409 1.3586 2.8952 1.3716 1.3702 1.3737 1.3930 1.4088 1.4275 4.7192 11.1758 7.7514 9.7672 5.1606 5.1795 5.2237 5.4811 5.4963 5.5057 5.5262 5.6492 5.6302 5.6242 5.6816 5.6739 5.8826 5.9398 5.9067 5.9147 5.9784 6.0423 6.1258 6.1438 6.1237 6.1467 6.2129 6.2612 6.2096 6.2210 6.2786 6.2884 6.4007 6.4348 6.4768 0.0691 0.3241 0.0479 0.0363 0.5524 0.4774 0.6326 4.7829 1.4328 3.2782 0.8166 0.6842 0.2385 0.7307 4.7322 1.9715 0.7600 2.2200 2.3799 1.6074 2.5017 0.0611 0.6130 10.5762 1.6745 2.8352 3.0751 0.5415 3.4923 3.0423 6.0577 0.8006 1.3672 20.9979 1.7888 1.1526 0.6267 0.8877 1.9254 5.5859 3.1705 1.3180 3.4487 4.0115 4.6846 11.0865 19.2650 6.1430 0.4693 63.4899 6.0537 19.8985 88.6408 3.4571 0.3291 12.2967 0.4207 0.6831 1.6961 14.6856 29.8406 0.8539 9.1898 6.1836 1.1765 9.6135 5.6881 15.1163 1.0280 12.6571 39.4611 47.9920 8.1346 7.1557 11.5617 20.5232 4.2282 4.9290 8.3961 25.2228 17.5040 3.6214 3.2822 33.7568 47.3988 0.7276 2.7161 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