Gaussian 09 GINC-KIMIK2062 CBGUSER 000134740 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.22349999999983 0 1 AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:53OOCCCCC3CC3C3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24369.inp" -scrdir="/scratch/" chk=000134740.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000134740 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 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 11 14 46 4 5 6 24 7 9 25 12 13 8 26 27 11 14 10 28 29 10 30 16 15 31 32 33 34 35 36 18 17 37 38 39 40 18 19 41 20 42 43 21 44 45 22 47 48 23 49 50 51 52 53 1.4436 1.3695 1.3644 0.9727 1.5484 1.5474 1.5348 1.1033 1.5173 1.5149 1.099 1.5392 1.5369 1.5334 1.0971 1.0944 1.4041 1.4055 1.5076 1.0966 1.0975 1.3458 1.0813 1.5017 1.4005 1.0939 1.0961 1.0969 1.0943 1.0942 1.0967 1.397 1.3915 1.088 1.0949 1.0949 1.0948 1.3896 1.4908 1.0878 1.5399 1.0981 1.0983 1.5318 1.0976 1.0976 1.5291 1.0966 1.0967 1.5204 1.0961 1.0963 1.0947 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 14 4 4 4 5 5 6 3 3 3 7 7 9 1 1 1 3 3 12 3 3 3 8 8 26 4 4 11 6 6 6 10 10 28 4 4 10 8 8 9 1 1 7 5 5 5 31 31 32 5 5 5 34 34 35 2 2 7 11 11 17 10 10 10 38 38 39 15 15 18 14 14 17 17 17 17 20 20 42 19 19 19 21 21 44 20 20 20 22 22 47 21 21 21 23 23 49 22 22 22 51 51 52 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 46 5 6 24 6 24 24 7 9 25 9 25 25 3 12 13 12 13 13 8 26 27 26 27 27 11 14 14 10 28 29 28 29 29 10 30 30 9 16 16 7 15 15 31 32 33 32 33 33 34 35 36 35 36 36 7 18 18 17 37 37 38 39 40 39 40 40 18 19 19 17 41 41 20 42 43 42 43 43 21 44 45 44 45 45 22 47 48 47 48 48 23 49 50 49 50 50 51 52 53 52 53 53 117.9487 107.8078 110.5242 108.9972 107.5594 115.7636 106.2968 107.328 108.7927 110.0161 109.6333 116.4549 105.8815 105.8175 110.0827 104.3902 108.4386 110.7252 114.6612 108.0084 110.4329 110.1416 111.6999 109.3222 108.2592 106.8856 120.1165 121.8645 117.8683 114.0773 108.5398 108.887 109.9497 108.1649 106.9839 123.4277 121.2305 115.3379 122.308 115.7016 121.9904 124.5348 114.7345 120.7306 112.4247 110.8191 110.7527 108.6295 107.8216 106.1437 112.1956 111.8561 110.445 108.5138 105.5148 108.0354 123.2208 115.352 121.2016 120.3664 119.6001 120.0266 110.209 112.3448 110.2732 107.6615 108.5259 107.6991 119.646 120.1362 120.2101 120.0802 119.7437 120.1597 114.4207 109.4134 109.1608 109.1874 109.1871 105.0528 112.8112 109.3505 109.2244 109.5024 109.2412 106.5141 111.2268 109.5558 109.4045 109.7544 109.6201 107.1904 111.4889 109.8369 109.884 109.2459 109.0549 107.2288 111.0087 110.2644 110.9837 108.0794 108.3077 108.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 46 46 5 5 5 6 6 6 24 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 9 9 25 25 3 3 7 7 25 25 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 12 12 12 3 3 3 26 26 26 27 27 27 4 4 14 14 4 4 11 11 6 6 28 28 29 29 4 4 30 30 8 8 8 9 9 9 1 1 7 7 2 2 7 7 11 11 37 37 15 15 19 19 15 15 15 18 18 18 17 17 17 42 42 42 43 43 43 19 19 19 44 44 44 45 45 45 20 20 20 47 47 47 48 48 48 21 21 21 49 49 49 50 50 50 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 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 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 5 5 5 11 11 14 14 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 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 12 13 7 15 7 18 7 9 25 7 9 25 7 9 25 1 12 13 1 12 13 1 12 13 8 26 27 8 26 27 8 26 27 11 14 11 14 11 14 10 30 10 30 10 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 28 29 10 28 29 10 28 29 1 15 1 15 2 18 2 18 9 16 9 16 9 16 8 16 8 16 38 39 40 38 39 40 17 37 17 37 17 41 17 41 18 19 18 19 14 41 14 41 20 42 43 20 42 43 21 44 45 21 44 45 21 44 45 22 47 48 22 47 48 22 47 48 23 49 50 23 49 50 23 49 50 51 52 53 51 52 53 51 52 53 39.5376 158.4065 -86.6335 -10.1958 169.8819 37.6544 -136.9383 49.9258 178.5928 -65.4335 178.2228 -53.1102 62.8635 -65.7158 62.9512 178.9249 -60.4457 -175.3597 62.1306 175.0385 60.1246 -62.3851 55.9826 -58.9313 178.5589 62.885 -57.9612 -176.577 -171.8131 67.3406 -51.2751 -53.3246 -174.1708 67.2134 -21.4278 163.1311 -146.3995 38.1594 96.3354 -79.1057 22.6752 -158.0831 147.0236 -33.7347 -95.6761 83.5656 172.5539 -65.6676 51.8611 -69.0147 52.7638 170.2925 57.2917 179.0702 -63.4011 60.5348 -177.2461 -56.8792 -62.9256 59.2935 179.6604 173.1073 -64.6737 55.6933 -39.7791 -162.737 81.1361 81.5546 -41.4033 -157.5302 -162.3543 74.6878 -41.4391 0.6307 -179.4515 176.2512 -3.831 4.6281 178.9142 -170.9112 3.3749 8.3156 -171.6036 130.5031 -49.4161 -113.0004 67.0804 0.2638 -179.822 -179.0187 0.8954 -59.3039 -179.3601 60.4918 120.7766 0.7205 -119.4277 -178.1166 0.9259 1.9579 -178.9996 173.6993 -4.8328 -1.0125 -179.5446 0.5074 179.5025 -178.531 0.464 -0.9758 177.5501 -179.9701 -1.4442 -88.9982 33.8714 148.3258 89.9911 -147.1392 -32.6848 -177.287 60.6019 -55.5994 59.7212 -62.39 -178.5912 -54.6253 -176.7365 67.0623 178.9502 -59.5326 57.703 -59.0242 62.493 179.7286 57.2721 178.7893 -63.9751 -178.4165 60.3442 -57.386 60.1823 -61.0571 -178.7873 -57.2955 -178.5349 63.7349 60.3386 -179.9154 -60.1709 -178.0786 -58.3326 61.4119 -61.1745 58.5715 178.316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19701 NPrTT= 98476 LenC2= 16200 LenP2D= 49801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.51D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00239 0.00251 0.00286 0.00339 0.00375 0.00488 0.00497 0.00682 0.00868 0.00899 0.01023 0.01180 0.01219 0.01460 0.01680 0.01723 0.01828 0.02069 0.02143 0.02174 0.02190 0.02222 0.02698 0.02854 0.03267 0.03447 0.03469 0.03551 0.03635 0.03819 0.04045 0.04116 0.04745 0.04771 0.04811 0.04878 0.05050 0.05282 0.05409 0.05443 0.05455 0.05542 0.05599 0.05608 0.05621 0.05645 0.05656 0.06021 0.06861 0.07067 0.07240 0.07965 0.08336 0.08435 0.08436 0.08517 0.08800 0.09409 0.09792 0.11956 0.12218 0.12268 0.12276 0.12868 0.13306 0.14965 0.15873 0.15967 0.15985 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16015 0.16063 0.16196 0.16301 0.16612 0.16933 0.18572 0.19342 0.21107 0.21823 0.21880 0.21903 0.22168 0.22848 0.23326 0.23672 0.24644 0.24945 0.25007 0.25437 0.27170 0.27474 0.28076 0.28183 0.28629 0.28788 0.29262 0.29357 0.29546 0.29866 0.30554 0.31180 0.32264 0.32901 0.33405 0.33736 0.33863 0.33884 0.33902 0.33947 0.33956 0.33962 0.34021 0.34046 0.34055 0.34060 0.34076 0.34088 0.34109 0.34127 0.34189 0.34237 0.34255 0.34267 0.34276 0.34293 0.34316 0.34339 0.34402 0.34489 0.34591 0.35030 0.35073 0.35083 0.36134 0.39965 0.43246 0.45408 0.46367 0.46731 0.47183 0.48567 0.50149 0.52980 0.54108 RFO step: Lambda=-5.78546557D-08. 1 2 3 0.00152133 0.00000171 0.00000000 0.00000128 0.00000010 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.85769 2.66328 2.67217 1.87113 2.93966 2.92865 2.91784 2.09807 2.88298 2.90139 2.11005 2.90178 2.91572 2.93822 2.09378 2.08893 2.68624 2.68740 2.88166 2.09703 2.09990 2.57481 2.07593 2.86576 2.66948 2.08596 2.08663 2.08553 2.08534 2.08855 2.08571 2.66194 2.67175 2.06881 2.09448 2.08549 2.09433 2.67576 2.87628 2.06862 2.93756 2.09353 2.09358 2.91898 2.09522 2.09516 2.92153 2.09869 2.09852 2.91821 2.09603 2.09599 2.09105 2.08945 2.09108 2.03713 1.93954 1.95104 1.88337 1.86689 2.02669 1.83837 1.89013 1.94536 1.87229 1.86543 1.99741 1.89042 1.88786 1.85952 1.79606 1.89046 1.96313 1.99558 1.94430 1.93064 1.90627 1.93892 1.91835 1.90184 1.86675 2.11104 2.13672 2.03522 2.00369 1.91846 1.91231 1.91436 1.87159 1.83539 2.13113 2.07724 2.07168 2.13335 2.01952 2.12938 2.13704 2.02182 2.12432 1.93910 1.93482 1.91019 1.90103 1.89037 1.88705 1.94838 1.93286 1.91586 1.89237 1.88322 1.88947 2.12564 2.02502 2.13249 2.09965 2.06964 2.11379 1.93889 1.95215 1.93961 1.88566 1.85912 1.88473 2.07638 2.10386 2.10116 2.09377 2.07186 2.11750 1.96747 1.91830 1.91872 1.89529 1.89564 1.86540 1.96949 1.90277 1.90311 1.91445 1.91501 1.85545 1.97532 1.90848 1.90929 1.90633 1.90686 1.85360 1.97131 1.90473 1.90503 1.91237 1.91251 1.85420 1.93664 1.94705 1.93659 1.88161 1.87768 1.88149 0.87195 2.94027 -1.28263 -0.31138 2.82869 0.05504 -3.07819 0.74438 2.94360 -1.31810 2.99345 -1.09052 0.93096 -1.25943 0.93979 2.96127 -1.09147 -3.04675 0.99617 3.02070 1.06543 -1.17484 0.92980 -1.02547 3.01745 1.09826 -1.01538 -3.07041 -2.97950 1.19005 -0.86498 -0.91683 -3.03047 1.19769 -0.15255 3.01213 -2.28096 0.88372 1.89487 -1.22363 0.57567 -2.47983 2.74352 -0.31198 -1.43089 1.79679 2.99185 -1.17488 0.90510 -1.29704 0.81941 2.89939 0.96982 3.08628 -1.11693 1.01299 3.12340 -1.07442 -1.05722 1.05319 3.13856 2.97621 -1.19656 0.88880 -0.53880 -2.70659 1.56794 1.56766 -0.60013 -2.60879 -2.67514 1.44026 -0.56840 -0.07791 3.06530 3.04189 -0.09809 0.08162 -3.06885 -3.03782 0.09489 -0.00116 3.09489 2.16880 -1.01835 -2.13013 0.96591 -0.02721 -3.12040 3.02856 -0.06464 -1.00115 -3.10976 1.06550 2.09501 -0.01360 -2.12152 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0.00003 0.00008 -0.00006 -0.00001 -0.00012 0.00020 -0.00008 0.00010 0.00011 0.00008 -0.00012 0.00004 -0.00018 0.00027 -0.00004 -0.00012 0.00007 -0.00009 -0.00011 0.00011 -0.00008 -0.00004 0.00026 -0.00022 0.00010 -0.00016 0.00004 -0.00004 -0.00027 -0.00003 0.00031 0.00002 -0.00007 0.00005 -0.00010 0.00009 0.00000 -0.00004 0.00010 0.00006 -0.00004 0.00000 -0.00009 0.00001 0.00010 -0.00004 0.00002 -0.00006 -0.00003 -0.00008 -0.00003 0.00011 0.00002 0.00005 -0.00007 -0.00008 -0.00003 0.00012 -0.00007 0.00008 -0.00002 0.00002 -0.00003 0.00000 -0.00010 0.00012 -0.00002 -0.00005 0.00004 0.00008 -0.00002 0.00000 -0.00005 0.00007 -0.00008 -0.00004 0.00000 0.00002 0.00003 -0.00004 -0.00002 0.00004 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00036 0.00032 0.00020 -0.00058 -0.00035 0.00078 0.00057 -0.00025 -0.00038 -0.00052 -0.00041 -0.00055 -0.00068 -0.00036 -0.00050 -0.00063 0.00010 -0.00003 0.00029 0.00021 0.00008 0.00040 0.00015 0.00002 0.00034 -0.00106 -0.00129 -0.00107 -0.00122 -0.00145 -0.00122 -0.00110 -0.00134 -0.00111 -0.00005 0.00001 0.00005 0.00011 0.00009 0.00015 0.00079 0.00078 0.00076 0.00076 0.00088 0.00087 -0.00010 -0.00010 -0.00011 0.00003 0.00002 0.00002 -0.00017 -0.00018 -0.00018 -0.00041 -0.00032 -0.00032 -0.00062 -0.00053 -0.00053 -0.00033 -0.00023 -0.00023 0.00216 0.00235 0.00246 0.00233 0.00253 0.00264 0.00220 0.00239 0.00250 0.00047 0.00023 0.00042 0.00018 -0.00053 -0.00031 -0.00048 -0.00026 -0.00205 -0.00195 -0.00228 -0.00217 -0.00238 -0.00227 0.00049 0.00038 0.00048 0.00037 -0.00272 -0.00255 -0.00259 -0.00261 -0.00245 -0.00249 -0.00023 -0.00019 0.00000 0.00003 0.00038 0.00040 0.00017 0.00019 -0.00009 -0.00012 -0.00013 -0.00016 0.00001 -0.00001 0.00005 0.00002 -0.00122 -0.00126 -0.00124 -0.00126 -0.00129 -0.00128 -0.00055 -0.00054 -0.00051 -0.00056 -0.00054 -0.00051 -0.00049 -0.00047 -0.00044 -0.00054 -0.00059 -0.00054 -0.00060 -0.00065 -0.00060 -0.00056 -0.00061 -0.00056 -0.00081 -0.00080 -0.00083 -0.00075 -0.00074 -0.00077 -0.00079 -0.00077 -0.00080 -0.00009 -0.00009 -0.00012 -0.00010 -0.00010 -0.00013 -0.00008 -0.00009 -0.00011 2.85770 2.66335 2.67241 1.87111 2.93978 2.92855 2.91775 2.09804 2.88281 2.90155 2.11004 2.90177 2.91574 2.93836 2.09378 2.08893 2.68620 2.68739 2.88162 2.09704 2.09986 2.57478 2.07588 2.86577 2.66948 2.08597 2.08665 2.08554 2.08534 2.08853 2.08572 2.66191 2.67174 2.06880 2.09446 2.08549 2.09430 2.67580 2.87625 2.06859 2.93763 2.09352 2.09357 2.91895 2.09521 2.09515 2.92153 2.09867 2.09850 2.91821 2.09601 2.09597 2.09104 2.08944 2.09107 2.03703 1.93944 1.95096 1.88340 1.86690 2.02659 1.83849 1.89015 1.94543 1.87223 1.86542 1.99730 1.89061 1.88778 1.85962 1.79617 1.89054 1.96300 1.99563 1.94412 1.93092 1.90624 1.93880 1.91842 1.90176 1.86665 2.11115 2.13664 2.03518 2.00395 1.91824 1.91241 1.91420 1.87163 1.83535 2.13086 2.07721 2.07199 2.13338 2.01945 2.12943 2.13694 2.02192 2.12433 1.93906 1.93493 1.91025 1.90099 1.89037 1.88696 1.94839 1.93295 1.91583 1.89239 1.88316 1.88944 2.12556 2.02499 2.13260 2.09966 2.06969 2.11373 1.93881 1.95212 1.93973 1.88558 1.85920 1.88471 2.07640 2.10383 2.10116 2.09367 2.07197 2.11748 1.96743 1.91834 1.91879 1.89526 1.89564 1.86535 1.96956 1.90269 1.90308 1.91445 1.91503 1.85548 1.97528 1.90846 1.90933 1.90633 1.90686 1.85363 1.97130 1.90473 1.90504 1.91236 1.91249 1.85422 1.93668 1.94706 1.93658 1.88158 1.87769 1.88147 0.87231 2.94059 -1.28243 -0.31196 2.82834 0.05582 -3.07762 0.74414 2.94322 -1.31862 2.99304 -1.09107 0.93028 -1.25979 0.93929 2.96064 -1.09138 -3.04678 0.99647 3.02091 1.06551 -1.17444 0.92995 -1.02546 3.01779 1.09720 -1.01667 -3.07148 -2.98072 1.18860 -0.86621 -0.91794 -3.03181 1.19658 -0.15260 3.01214 -2.28091 0.88383 1.89496 -1.22348 0.57646 -2.47905 2.74429 -0.31122 -1.43002 1.79766 2.99175 -1.17498 0.90499 -1.29702 0.81944 2.89941 0.96965 3.08610 -1.11711 1.01257 3.12308 -1.07474 -1.05785 1.05266 3.13803 2.97588 -1.19680 0.88857 -0.53664 -2.70423 1.57040 1.56999 -0.59760 -2.60615 -2.67294 1.44265 -0.56591 -0.07743 3.06553 3.04231 -0.09792 0.08109 -3.06916 -3.03830 0.09464 -0.00321 3.09294 2.16652 -1.02052 -2.13251 0.96364 -0.02672 -3.12002 3.02904 -0.06427 -1.00387 -3.11231 1.06291 2.09239 -0.01604 -2.12401 -3.10124 0.02484 0.03907 -3.11803 3.10156 -0.02875 -0.03184 3.12102 0.02790 3.10553 -3.09778 -0.02016 -0.03147 3.09855 -3.10919 0.02082 -1.55398 0.56288 2.61153 1.52273 -2.64359 -0.59494 3.13417 1.00249 -1.01632 1.00424 -1.12744 3.13693 -1.01824 3.13327 1.11446 -3.13871 -1.00941 1.01387 -1.01366 1.11564 3.13892 1.01851 -3.13538 -1.11210 3.13847 1.00682 -1.01269 1.00798 -1.12366 3.14001 -1.01273 3.13882 1.11930 1.04130 3.13972 -1.04525 -3.11453 -1.01611 1.08211 -1.08654 1.01188 3.11010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000009 0.009378 0.001522 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.991913e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 11 14 46 4 5 6 24 7 9 25 12 13 8 26 27 11 14 10 28 29 10 30 16 15 31 32 33 34 35 36 18 17 37 38 39 40 18 19 41 20 42 43 21 44 45 22 47 48 23 49 50 51 52 53 1.5122 1.4093 1.4141 0.9902 1.5556 1.5498 1.5441 1.1102 1.5256 1.5353 1.1166 1.5356 1.5429 1.5548 1.108 1.1054 1.4215 1.4221 1.5249 1.1097 1.1112 1.3625 1.0985 1.5165 1.4126 1.1038 1.1042 1.1036 1.1035 1.1052 1.1037 1.4086 1.4138 1.0948 1.1084 1.1036 1.1083 1.4159 1.5221 1.0947 1.5545 1.1078 1.1079 1.5447 1.1087 1.1087 1.546 1.1106 1.1105 1.5443 1.1092 1.1091 1.1065 1.1057 1.1066 -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 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 5 14 4 4 4 5 5 6 3 3 3 7 7 9 1 1 1 3 3 12 3 3 3 8 8 26 4 4 11 6 6 6 10 10 28 4 4 10 8 8 9 1 1 7 5 5 5 31 31 32 5 5 5 34 34 35 2 2 7 11 11 17 10 10 10 38 38 39 15 15 18 14 14 17 17 17 17 20 20 42 19 19 19 21 21 44 20 20 20 22 22 47 21 21 21 23 23 49 22 22 22 51 51 52 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 46 5 6 24 6 24 24 7 9 25 9 25 25 3 12 13 12 13 13 8 26 27 26 27 27 11 14 14 10 28 29 28 29 29 10 30 30 9 16 16 7 15 15 31 32 33 32 33 33 34 35 36 35 36 36 7 18 18 17 37 37 38 39 40 39 40 40 18 19 19 17 41 41 20 42 43 42 43 43 21 44 45 44 45 45 22 47 48 47 48 48 23 49 50 49 50 50 51 52 53 52 53 53 116.7192 111.1273 111.7865 107.9089 106.9647 116.121 105.3308 108.2963 111.4608 107.2743 106.8814 114.4432 108.313 108.1664 106.5429 102.9067 108.3154 112.4789 114.3385 111.4004 110.6177 109.2215 111.0919 109.9135 108.9676 106.957 120.9536 122.4248 116.6093 114.803 109.9194 109.5672 109.685 107.2342 105.1599 122.105 119.0171 118.6986 122.2322 115.7098 122.0046 122.4431 115.842 121.7148 111.1023 110.8572 109.4459 108.921 108.3101 108.1199 111.634 110.7445 109.7709 108.425 107.9006 108.2589 121.79 116.0252 122.1829 120.3009 118.5817 121.1113 111.0902 111.8498 111.1315 108.0402 106.5195 107.9873 118.9678 120.5423 120.3876 119.964 118.7088 121.324 112.7279 109.9104 109.9343 108.5919 108.6123 106.8795 112.8437 109.0208 109.0403 109.6901 109.7221 106.3094 113.1778 109.3477 109.3944 109.2248 109.2547 106.2034 112.9476 109.1332 109.1501 109.5706 109.5785 106.2377 110.9616 111.558 110.9583 107.8082 107.5834 107.8013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 46 46 5 5 5 6 6 6 24 24 24 4 4 4 6 6 6 24 24 24 4 4 4 5 5 5 24 24 24 3 3 9 9 25 25 3 3 7 7 25 25 1 1 1 3 3 3 13 13 13 1 1 1 3 3 3 12 12 12 3 3 3 26 26 26 27 27 27 4 4 14 14 4 4 11 11 6 6 28 28 29 29 4 4 30 30 8 8 8 9 9 9 1 1 7 7 2 2 7 7 11 11 37 37 15 15 19 19 15 15 15 18 18 18 17 17 17 42 42 42 43 43 43 19 19 19 44 44 44 45 45 45 20 20 20 47 47 47 48 48 48 21 21 21 49 49 49 50 50 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 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 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 5 5 5 11 11 14 14 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 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 12 13 7 15 7 18 7 9 25 7 9 25 7 9 25 1 12 13 1 12 13 1 12 13 8 26 27 8 26 27 8 26 27 11 14 11 14 11 14 10 30 10 30 10 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 28 29 10 28 29 10 28 29 1 15 1 15 2 18 2 18 9 16 9 16 9 16 8 16 8 16 38 39 40 38 39 40 17 37 17 37 17 41 17 41 18 19 18 19 14 41 14 41 20 42 43 20 42 43 21 44 45 21 44 45 21 44 45 22 47 48 22 47 48 22 47 48 23 49 50 23 49 50 23 49 50 51 52 53 51 52 53 51 52 49.959 168.4653 -73.4894 -17.841 162.0718 3.1538 -176.3672 42.6501 168.656 -75.5218 171.5119 -62.4821 53.3401 -72.1601 53.8459 169.668 -62.5369 -174.5657 57.0765 173.0734 61.0445 -67.3132 53.2736 -58.7552 172.887 62.9255 -58.1769 -175.9215 -170.7129 68.1847 -49.5599 -52.5306 -173.633 68.6224 -8.7405 172.5825 -130.6896 50.6334 108.568 -70.109 32.9833 -142.084 157.1924 -17.8749 -81.9841 102.9486 171.4202 -67.3157 51.8584 -74.3151 46.9489 166.123 55.5667 176.8307 -63.9951 58.0398 178.9576 -61.5597 -60.5743 60.3434 179.8261 170.5243 -68.558 50.9247 -30.871 -155.0761 89.8361 89.8204 -34.3848 -149.4726 -153.2742 82.5206 -32.5672 -4.4636 175.6286 174.2873 -5.6204 4.6766 -175.832 -174.0545 5.437 -0.0662 177.324 124.2628 -58.347 -122.0477 55.3425 -1.5588 -178.7858 173.5235 -3.7034 -57.3618 -178.1758 61.0489 120.0349 -0.7791 -121.5544 -177.6748 1.4345 2.2387 -178.652 177.6848 -1.6706 -1.8341 178.8105 1.604 177.9406 -177.4825 -1.1458 -1.8037 177.5345 -178.1462 1.192 -88.9664 32.3229 149.7011 87.318 -151.3926 -34.0144 179.6064 57.4694 -58.2019 57.5703 -64.5667 179.7621 -58.3129 179.5501 63.8789 -179.8037 -57.8011 58.1214 -58.0437 63.9588 179.8814 58.3884 -179.6091 -63.6865 179.8672 57.7323 -57.9758 57.7959 -64.339 179.953 -57.9799 179.8852 64.1772 59.6668 179.8981 -59.8815 -178.444 -58.2128 62.0076 -62.2496 57.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 -2.5415 -1.1683 1.6442 3.2446 -124.5221 -142.0844 -138.7915 1.5177 -2.4339 0.9420 10.6106 -6.9518 -3.6588 1.5177 -2.4339 0.9420 -97.4994 -8.4984 -0.7599 -18.2146 3.6871 -7.5832 -17.0044 6.1718 2.9499 0.1276 -12833.3553 -2437.8101 -562.1082 -13.9752 7.4404 3.3376 1.8115 -7.6579 31.4369 -2455.4847 -2209.4404 -488.9683 7.9449 -22.3451 -9.6190 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:53OOCCCCC3CC3C3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5140420 0.1066998 0.0936242 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= 271 271 271 272 272 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 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= 19701 NPrTT= 98476 LenC2= 16136 LenP2D= 49548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.97D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 272 272 272 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.805582960944 -966.984063985727 -0.178481024783 -967.327650206358 -0.343586220631 -967.337163370413 -0.009513164055 -967.354177339796 -0.017013969383 -967.355321110315 -0.001143770519 -967.355369333293 -0.000048222978 -967.355386180919 -0.000016847626 -967.355246661610 0.000139519309 -967.355252483395 -0.000005821786 -967.355249935796 0.000002547599 -967.355253242663 -0.000003306867 -967.355253316039 -0.000000073376 -967.355253316723 -0.000000000683 -967.355253316836 -0.000000000113 -967.355253316833 0.000000000002 -967.355253317 16 9.636671010063e+02 -6.164253637143e+03 2.276416713116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 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. -9.99906354e-01 -4.59648559e-01 6.46888782e-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 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 0.005983185 -0.014140231 -0.011941429 -0.008292032 0.032007784 0.011256371 0.000511383 0.001727574 0.007283346 0.000852143 0.000791416 -0.005147621 -0.029080455 -0.018645179 0.008129074 0.001950147 -0.001083352 0.000369337 -0.013018107 0.006176826 0.003934943 0.002324761 -0.002259197 -0.000582000 0.001257626 0.000906938 -0.002536344 -0.008396256 -0.003317860 0.000994748 0.016305523 0.009112565 -0.003728654 0.002704384 -0.000384288 -0.005405789 0.004345647 0.003122187 0.004356816 0.027169809 -0.023567546 -0.010021099 0.001033467 -0.008306322 -0.001839380 0.003293334 0.001099262 0.001162035 0.004641867 -0.002798880 -0.006406176 0.000082303 0.010765280 -0.000874906 0.009811949 0.001088021 -0.006427978 -0.001514460 0.001675837 -0.004457855 -0.006767493 -0.002012349 0.007406583 0.001684507 0.001405193 -0.004957746 0.005566998 -0.001305705 0.003389355 0.001907239 0.001511976 -0.004573936 -0.003562910 -0.006585393 0.011601364 0.001027411 -0.000215749 0.006968834 -0.001772278 -0.006756805 -0.002174770 -0.007969534 0.002201400 0.001785875 -0.005056919 -0.000502810 -0.007613186 0.009181790 0.005869642 -0.001570920 -0.004646921 -0.000389975 0.003286668 -0.002106269 0.002878101 -0.005682364 0.004478124 -0.002560735 0.002752472 0.001766120 0.006908328 0.003479353 -0.005961409 -0.000255170 0.002080157 0.001450484 -0.005274485 -0.002483665 -0.000134100 -0.004995895 -0.001312030 -0.005906196 0.000738832 -0.006557607 0.003980860 0.004443348 0.000183663 -0.008376688 0.001633747 0.003069783 0.000461984 0.005094757 0.001641716 0.002303849 -0.005810162 -0.003809558 0.003198022 0.006556670 -0.000390417 -0.002019799 -0.006337178 0.002538129 -0.001654198 0.004217510 0.005451091 -0.012852203 0.004388717 0.012102751 0.002051130 -0.004466766 -0.006615107 0.002118168 0.007170830 -0.003336623 -0.002994264 -0.006754267 0.003255043 -0.003242557 0.004017105 0.006158743 0.002344261 0.006368991 -0.002693489 0.007043877 -0.001237539 0.004249577 0.002492696 -0.003915000 -0.005747182 0.032007784 0.007008450 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.376573589249 -967.376581733881 -0.000008144632 -967.376581668055 0.000000065826 -967.376581761354 -0.000000093299 -967.376581763497 -0.000000002143 -967.376581764480 -0.000000000983 -967.376581764502 -0.000000000022 -967.376581764549 -0.000000000047 -967.376581765 8 9.622742494570e+02 -6.122629761484e+03 2.256440761767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780513 -18.772642 -9.964815 -9.954550 -9.949500 -9.919495 -9.914508 -9.908845 -9.906363 -9.903477 -9.902699 -9.902196 -9.897764 -9.893464 -9.888028 -9.886632 -9.886317 -9.883094 -9.881934 -9.881525 -9.880937 -9.880768 -9.874942 -0.957512 -0.948893 -0.778980 -0.767513 -0.730797 -0.721697 -0.705009 -0.684158 -0.676412 -0.652287 -0.642918 -0.626925 -0.618578 -0.602662 -0.569016 -0.556194 -0.543700 -0.538802 -0.526664 -0.506119 -0.475984 -0.472008 -0.463988 -0.456059 -0.426745 -0.422782 -0.413534 -0.403765 -0.402443 -0.397313 -0.387061 -0.380598 -0.376174 -0.374277 -0.367661 -0.362563 -0.357070 -0.352158 -0.348048 -0.342001 -0.339066 -0.331400 -0.329207 -0.326247 -0.321496 -0.319055 -0.315293 -0.310322 -0.309271 -0.306081 -0.299608 -0.296239 -0.281564 -0.280158 -0.276842 -0.273854 -0.268073 -0.267499 -0.254772 -0.235703 -0.209682 -0.188243 -0.173514 -0.028595 -0.016317 -0.009294 0.053308 0.062457 0.072390 0.075838 0.090781 0.093038 0.096818 0.099894 0.105156 0.109614 0.110689 0.116505 0.118119 0.126692 0.128463 0.133941 0.139929 0.142859 0.144540 0.147643 0.152154 0.156323 0.157017 0.163181 0.166022 0.167291 0.170390 0.175058 0.177484 0.182330 0.184421 0.186064 0.188680 0.189477 0.192364 0.200299 0.203836 0.205248 0.212443 0.216194 0.221871 0.224667 0.232478 0.236043 0.240566 0.241194 0.243825 0.251323 0.254536 0.256006 0.257234 0.260731 0.271106 0.279429 0.283451 0.288340 0.289560 0.300809 0.305100 0.307216 0.310031 0.315155 0.324130 0.332915 0.335177 0.338367 0.343370 0.350736 0.354696 0.361014 0.369262 0.372789 0.377884 0.380836 0.384868 0.394227 0.397393 0.409741 0.414180 0.417837 0.419401 0.426904 0.432594 0.435795 0.440138 0.446056 0.451019 0.460729 0.462007 0.472734 0.476380 0.479670 0.492695 0.497839 0.504810 0.507927 0.521012 0.529925 0.536976 0.547915 0.555375 0.571704 0.579168 0.586703 0.604738 0.607538 0.610437 0.628353 0.635591 0.640565 0.665302 0.668215 0.677317 0.691931 0.729457 0.747228 0.765540 0.783077 0.796985 0.800970 0.821286 0.855389 0.862365 0.883133 0.885911 0.900331 0.920721 0.931173 0.937588 0.951003 0.960190 0.965959 0.977915 0.994794 1.003408 1.010182 1.013879 1.021005 1.031874 1.038807 1.046607 1.056633 1.067999 1.076053 1.081494 1.087335 1.088590 1.094533 1.097993 1.102819 1.119191 1.128835 1.135896 1.142768 1.145250 1.160441 1.161392 1.185977 1.191719 1.199709 1.206602 1.233277 1.238596 1.246534 1.258100 1.273364 1.297566 1.315029 1.349336 1.370494 1.375887 1.400375 1.433741 1.504649 1.516538 1.576506 1.737660 1.857695 22.352706 22.450438 22.517912 22.534790 22.575439 22.590596 22.607943 22.614121 22.624210 22.646695 22.651792 22.658198 22.671507 22.685312 22.690681 22.699825 22.701186 22.738797 22.754910 22.775389 22.819783 41.538198 41.610887 29.116666 29.115833 15.960482 15.955629 15.954687 15.956732 15.956670 15.956571 15.957115 15.957022 15.952749 15.955665 15.954390 15.956011 15.955260 15.955158 15.956779 15.958933 15.958156 15.953124 15.958248 15.953007 15.957759 2.560412 2.461830 1.430070 1.529131 1.508571 1.416978 1.415723 1.476332 1.422022 1.732496 1.537434 1.353785 1.440378 1.463350 1.512067 1.469227 1.517014 1.670085 1.484381 1.192366 1.462471 1.223154 1.446683 1.339362 1.216827 1.316246 0.987228 0.977208 1.150181 1.179124 1.158706 1.172488 1.126241 1.028986 1.080847 1.146798 1.085542 1.160358 1.287370 1.226737 1.227469 1.459878 1.198390 1.265949 1.562751 1.291234 1.337920 1.295118 1.449527 1.251693 1.511012 1.774819 1.341343 1.118963 1.234798 1.421872 1.234442 1.346269 1.877687 1.770344 1.224488 1.539270 1.723034 1.411797 1.569829 1.668664 1.674461 2.122832 1.269141 1.057561 1.306849 0.960918 1.086921 1.204296 1.187019 1.103516 1.177465 1.203773 1.212691 1.306767 1.228336 1.170649 1.152369 1.190292 1.235772 1.248145 1.176308 1.113168 1.183200 1.305270 1.354332 1.137583 1.115698 1.264698 1.209372 1.272083 0.980628 1.241904 1.361727 1.265626 1.331134 1.550500 1.188452 1.257334 1.332154 1.418346 1.373706 1.502524 1.508885 1.302860 1.522806 1.595802 1.653559 1.389979 1.407427 1.390915 1.783322 1.467893 1.629968 1.257622 1.743643 1.501778 1.389859 1.439559 1.514396 1.423632 1.460074 1.186299 1.269896 1.424458 1.600202 1.755207 1.675613 1.700874 1.859630 1.847856 1.864978 1.866285 2.024325 1.721545 2.015755 1.891484 1.874058 1.794003 2.163494 1.906675 2.182664 2.105652 2.080449 2.532531 2.207164 1.871143 2.013356 1.821335 2.059675 2.314154 1.899110 1.782502 2.166460 2.372823 2.026016 2.017389 2.248679 2.161042 1.970380 1.914823 1.974399 2.248541 2.184076 2.268071 2.063350 2.572036 2.163391 2.065748 2.468314 2.224566 2.147673 1.947701 2.421523 2.111549 2.100812 2.374649 2.376771 2.422337 2.316913 2.359235 2.413655 2.644501 3.077758 2.896392 2.840250 2.880947 2.959252 2.951210 3.004808 2.981677 2.916676 2.980795 3.001815 2.851845 2.819004 2.825985 2.817078 2.720485 2.844238 2.886420 2.803881 2.765459 2.774346 2.869417 2.802611 2.611212 2.590424 2.753105 2.789798 2.716846 2.708292 2.777166 2.856338 2.759623 2.609519 2.688103 2.800238 2.945683 2.605036 2.834073 2.799963 2.705087 2.774245 2.752995 2.878767 2.684877 2.961538 2.864256 2.916078 2.874028 2.839280 2.935024 2.952424 2.869925 2.957790 3.183749 5.095709 5.494240 57.408788 57.409104 57.415872 57.417854 57.414058 57.402335 57.409191 57.406651 57.395251 57.397568 57.398683 57.392018 57.397719 57.388558 57.380402 57.386990 57.387322 57.397715 57.389391 57.405026 57.385826 105.845094 105.839825 9.622742494570D+02 PT7803.300S 2017-07-11T15:44:09.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13224 0.85937 0.93794 0.91421 1.07955 1.11838 1.26965 0.23634 0.28358 0.42735 1.13222 0.85950 0.94448 0.89156 1.24738 1.13244 1.11125 0.40693 0.37017 0.31840 1.17428 0.81402 0.71813 0.61168 0.87013 0.85855 0.90952 0.02540 0.01704 0.12164 1.17421 0.81392 0.71670 0.62655 0.87137 0.88507 0.90940 0.05654 0.07568 0.14673 1.17445 0.81385 0.74357 0.47970 0.73450 0.91032 0.87191 -0.02313 -0.00368 -0.04916 1.17423 0.81413 0.72070 0.65286 0.86941 0.89841 0.91618 0.12002 0.17192 0.21785 1.17418 0.81384 0.73602 0.39334 0.89119 0.90390 0.86026 -0.02410 -0.07046 0.21257 1.17422 0.81412 0.72379 0.64324 0.90492 0.87051 0.92028 0.18724 0.07522 0.22066 1.17434 0.81388 0.74366 0.54482 0.91814 0.91484 0.79222 0.09153 0.19156 0.24926 1.17442 0.81396 0.75255 0.37764 0.92181 0.88376 0.76479 -0.07447 -0.17211 0.17423 1.17434 0.81373 0.76959 0.30590 0.92608 0.81323 0.83810 -0.03778 0.03994 0.17256 1.17421 0.81420 0.72606 0.70515 0.92440 0.89094 0.91434 0.21886 0.19326 0.22017 1.17420 0.81421 0.72512 0.69651 0.93082 0.92964 0.87417 0.23852 0.24421 0.14819 1.17434 0.81378 0.76707 0.33739 0.93743 0.81135 0.82531 -0.02016 0.05031 0.18549 1.17424 0.81396 0.74017 0.57349 0.90289 0.93287 0.83435 0.21395 0.20760 0.26928 1.17417 0.81427 0.72588 0.72424 0.92578 0.89783 0.92487 0.23368 0.17885 0.22714 1.17435 0.81389 0.75878 0.34971 0.91238 0.92126 0.77709 -0.15665 -0.34006 0.13743 1.17425 0.81395 0.74184 0.56360 0.90176 0.93027 0.83613 0.21686 0.19829 0.24730 1.17421 0.81411 0.72221 0.68370 0.87582 0.93440 0.89189 0.08151 0.24373 0.16259 1.17429 0.81418 0.72761 0.60287 0.86257 0.92229 0.88111 0.05581 0.21445 0.13444 1.17427 0.81422 0.72657 0.59578 0.86835 0.91873 0.88569 0.04664 0.19207 0.12501 1.17426 0.81425 0.72612 0.58958 0.86570 0.92132 0.88786 0.04267 0.20225 0.14697 1.17422 0.81433 0.72685 0.66878 0.88203 0.92221 0.91831 0.14350 0.23227 0.22004 0.51524 0.22421 0.51798 0.23724 0.51968 0.25422 0.52115 0.25096 0.51668 0.26797 0.51641 0.26182 0.52083 0.22275 0.51544 0.27215 0.51391 0.25529 0.51178 0.25085 0.51623 0.24800 0.51485 0.25873 0.51181 0.25047 0.51654 0.22179 0.51269 0.26353 0.51443 0.25056 0.51337 0.26751 0.51630 0.22272 0.51804 0.27294 0.51790 0.27528 0.51853 0.27083 0.51846 0.27179 0.49241 0.14681 0.51898 0.28545 0.51890 0.28808 0.51949 0.27792 0.51943 0.27886 0.51568 0.27225 0.51634 0.26661 0.51573 0.27220 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 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 -0.258606 -0.414322 -0.120398 -0.276172 0.347680 -0.555694 0.109245 -0.534194 -0.434257 0.383417 0.184325 -0.781598 -0.775595 0.117701 -0.662774 -0.826706 0.651817 -0.624239 -0.584171 -0.389623 -0.347321 -0.370984 -0.702539 0.260554 0.244770 0.226106 0.227890 0.215345 0.221769 0.256418 0.212409 0.230805 0.237371 0.235771 0.226429 0.237713 0.261678 0.223774 0.235003 0.219113 0.260980 0.209021 0.206824 0.210644 0.209756 0.360780 0.195571 0.193025 0.202589 0.201714 0.212066 0.217054 0.212066 0.00000 -9.91949 -9.91451 -9.90884 -9.90636 -9.90348 -9.90270 -9.90220 -9.89776 -9.89346 -9.88803 -9.88663 -9.88632 -9.88309 -9.88193 -9.88152 -9.88094 -9.88077 -9.87494 -0.95751 -0.94889 -0.77898 -0.76751 -0.73080 -0.72170 -0.70501 -0.68416 -0.67641 -0.65229 -0.64292 -0.62692 -0.61858 -0.60266 -0.56902 -0.55619 -0.54370 -0.53880 -0.52666 -0.50612 -0.47598 -0.47201 -0.46399 -0.45606 -0.42674 -0.42278 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280 281 282 283 284 285 286 287 288 289 290 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.78051 -18.77264 -9.96482 -9.95455 -9.94950 -9.91949 -9.91451 -9.90884 -9.90636 -9.90348 -9.90270 -9.90220 -9.89776 -9.89346 -9.88803 -9.88663 -9.88632 -9.88309 -9.88193 -9.88152 -9.88094 -9.88077 -9.87494 -0.95751 -0.94889 -0.77898 -0.76751 -0.73080 -0.72170 -0.70501 -0.68416 -0.67641 -0.65229 -0.64292 -0.62692 -0.61858 -0.60266 -0.56902 -0.55619 -0.54370 -0.53880 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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 1.13237 0.85928 0.94426 0.93032 1.09066 1.10504 1.22056 0.28469 0.30402 0.41334 1.13230 0.85945 0.94654 0.90440 1.08586 1.15056 1.21905 0.29329 0.40260 0.43827 1.17431 0.81399 0.71932 0.60959 0.86319 0.85258 0.90858 0.01776 0.01744 0.14968 1.17426 0.81396 0.71447 0.64843 0.86552 0.87351 0.90455 0.03794 0.06939 0.14954 1.17454 0.81380 0.74366 0.51346 0.73668 0.89992 0.84384 -0.00270 -0.01025 -0.05209 1.17427 0.81414 0.71986 0.66304 0.86519 0.89000 0.90754 0.12002 0.17956 0.20466 1.17421 0.81388 0.73380 0.41616 0.88425 0.88893 0.86450 -0.03742 -0.05411 0.18377 1.17427 0.81415 0.72175 0.66517 0.89511 0.85998 0.91528 0.18411 0.08089 0.21354 1.17440 0.81391 0.74367 0.56211 0.91294 0.88619 0.79838 0.08316 0.22625 0.24262 1.17446 0.81402 0.75330 0.40548 0.91878 0.86909 0.75926 -0.08525 -0.15806 0.16009 1.17442 0.81375 0.76681 0.36509 0.90926 0.79663 0.83293 -0.04122 0.04870 0.17273 1.17422 0.81423 0.72516 0.71487 0.92168 0.88713 0.91244 0.21921 0.18750 0.21508 1.17421 0.81425 0.72321 0.71098 0.92220 0.93126 0.86913 0.22582 0.24561 0.14893 1.17444 0.81381 0.76658 0.38564 0.93078 0.80050 0.79864 -0.01151 0.06393 0.15234 1.17427 0.81400 0.73941 0.58569 0.89123 0.91587 0.84343 0.20025 0.19570 0.27193 1.17421 0.81430 0.72381 0.73831 0.91906 0.89410 0.91425 0.23708 0.18346 0.22195 1.17442 0.81394 0.75671 0.39648 0.89595 0.89126 0.78542 -0.14212 -0.25774 0.09170 1.17427 0.81402 0.73977 0.57841 0.89365 0.91696 0.84043 0.19671 0.20227 0.24335 1.17426 0.81414 0.72083 0.70011 0.86022 0.92517 0.88842 0.08470 0.23377 0.16553 1.17433 0.81420 0.72618 0.61716 0.85564 0.91357 0.87731 0.05835 0.20747 0.13887 1.17432 0.81424 0.72495 0.61125 0.86077 0.90817 0.88113 0.04908 0.17894 0.13241 1.17431 0.81428 0.72442 0.60842 0.85433 0.91127 0.88309 0.04613 0.19132 0.15237 1.17427 0.81436 0.72514 0.68381 0.87126 0.91566 0.91136 0.14563 0.23264 0.22131 0.51194 0.23051 0.51086 0.25153 0.51545 0.26777 0.51625 0.25465 0.51070 0.27359 0.51070 0.27212 0.51484 0.22036 0.51082 0.28256 0.51009 0.26005 0.50815 0.25374 0.51111 0.24090 0.51013 0.27225 0.50905 0.25714 0.51266 0.23172 0.50738 0.27064 0.51060 0.25514 0.50768 0.27208 0.51196 0.23378 0.51345 0.28322 0.51333 0.28300 0.51371 0.27920 0.51370 0.27823 0.48157 0.14922 0.51344 0.30005 0.51345 0.29941 0.51412 0.28973 0.51409 0.28913 0.51094 0.27922 0.51139 0.27361 0.51096 0.27946 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 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 -0.284559 -0.432309 -0.126457 -0.251567 0.339147 -0.538282 0.132015 -0.524249 -0.443652 0.388822 0.160894 -0.771520 -0.765587 0.124844 -0.631792 -0.820531 0.593972 -0.599849 -0.567152 -0.383080 -0.335261 -0.359928 -0.695428 0.257545 0.237608 0.216781 0.229102 0.215719 0.217187 0.264801 0.206620 0.229865 0.238115 0.247990 0.217626 0.233810 0.255617 0.221985 0.234255 0.220247 0.254256 0.203334 0.203670 0.207085 0.208074 0.369210 0.186515 0.187143 0.196150 0.196779 0.209837 0.214998 0.209584 0.00000 -1.32976937e+00 -4.66092790e-01 3.47759270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3799 -1.1847 0.8839 3.6890 -119.8456 -141.3083 -142.0437 0.1487 -2.9829 -2.5101 14.5536 -6.9090 -7.6445 0.1487 -2.9829 -2.5101 -110.4440 -13.1911 -10.3120 -24.0477 10.9822 -8.5458 -17.8039 -1.9708 -6.6361 2.2842 -12904.4045 -2390.4828 -626.8879 9.4663 -8.3587 33.5698 -27.3259 -44.2386 14.1587 -2478.9363 -2254.1728 -513.0213 9.3519 -24.6944 -0.7333 0 -967.3765818 4.72E-9 1.784E-5 10.8202349,-5.136707,-5.6835279,0.1105594,-2.217721,-1.866235 C01 [X(C21H30O2)] -1.3297694 -0.4660928 0.3477593 @ 0.000064010 0.000036810 -0.000066398 -0.000040993 0.000027756 -0.000002083 -0.000013169 -0.000034712 -0.000009171 0.000049844 -0.000033092 0.000030109 -0.000062823 0.000022162 0.000079632 0.000019181 0.000002510 -0.000001699 -0.000016964 -0.000011496 -0.000029661 -0.000008084 0.000022864 -0.000015976 -0.000007216 0.000057263 -0.000030697 0.000013180 -0.000028321 -0.000000339 0.000001009 -0.000030633 0.000013689 0.000009588 0.000018915 0.000028654 -0.000022885 -0.000008184 -0.000025949 0.000013175 -0.000030062 -0.000014790 -0.000009105 0.000010832 0.000001701 -0.000032315 -0.000007212 -0.000006101 0.000013267 -0.000013674 -0.000013501 -0.000004200 0.000027895 0.000020037 -0.000030241 -0.000004637 0.000013110 0.000015300 -0.000001260 0.000006850 0.000003027 0.000005951 -0.000016440 -0.000010314 -0.000004720 0.000014735 -0.000001534 0.000002421 -0.000008015 -0.000006793 -0.000004216 0.000006348 -0.000009588 0.000011921 -0.000004437 -0.000007228 -0.000008829 0.000002084 0.000001863 -0.000001384 -0.000002878 0.000012486 0.000002119 0.000010011 -0.000003749 -0.000000472 0.000012785 -0.000000190 -0.000007503 0.000015884 -0.000003904 -0.000000505 0.000006121 -0.000004689 -0.000013231 -0.000003103 -0.000000567 -0.000002035 -0.000001663 0.000005522 -0.000003659 0.000005132 0.000002695 0.000003601 0.000010332 0.000000246 0.000001944 0.000011301 0.000009740 0.000004259 0.000002591 0.000018433 -0.000000489 -0.000003126 -0.000001891 0.000004155 -0.000000638 0.000005373 0.000000861 -0.000008322 0.000007248 -0.000011648 -0.000005909 0.000005925 -0.000002725 -0.000000383 0.000002440 -0.000003996 -0.000014259 -0.000001209 0.000003549 -0.000004901 0.000000660 0.000000848 -0.000004308 0.000018405 0.000002681 0.000001116 -0.000000192 -0.000001079 0.000007028 -0.000004066 -0.000006518 0.000003266 0.000001632 0.000005836 -0.000002501 0.000005466 0.000001724 -0.000008329 0.000002002 -0.000004051 -0.000000124 0.000001899 0.000002278 -0.000001271 0.000000294 -0.000000813 0.000004455 284.22349999999983 AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:53OOCCCCC3CC3C3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000134740 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:53OOCCCCC3CC3C3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21983.inp" -scrdir="/scratch/" chk=000134740-Freq.chk nprocshared=4 mem=7GB #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 000134740 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 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000086 0.000019 0.104787 0.023745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.715865e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1936.5381606222 290 672 290 86 86 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 C21H30O2 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 0 284.22349999999983 AuxInfo=1/0/N:23,16,12,13,22,21,20,19,8,6,9,18,15,10,17,4,3,14,11,7,5,2,1/E:(3,4)/CRV:11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3/rA:53OOCCCCC3CC3C3C3CCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s6;s4;s8s9;s1s7;s5;s5;s2s7;s11;s10;s15;s14s17;s17;s19;s20;s21;s22;s3;s4;s6;s6;s8;s8;s9;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s19;s19;s20;s20;s2;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5140420 0.1066998 0.0936242 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= 19701 NPrTT= 98476 LenC2= 16136 LenP2D= 49548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.97D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 272 272 272 272 272 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.869013453757 -967.030114190425 -0.161100736668 -967.350457151054 -0.320342960629 -967.356809359378 -0.006352208324 -967.374872434397 -0.018063075019 -967.376268950026 -0.001396515629 -967.376331454961 -0.000062504935 -967.376346454415 -0.000014999453 -967.376587279416 -0.000240825002 -967.376587136440 0.000000142976 -967.376587725551 -0.000000589111 -967.376587889522 -0.000000163971 -967.376587909029 -0.000000019508 -967.376587909706 -0.000000000677 -967.376587909823 -0.000000000116 -967.376587909890 -0.000000000067 -967.376587910 16 9.622742406865e+02 -6.122629769319e+03 2.256440780101e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825974. IVT= 274924 IEndB= 274924 NGot= 939524096 MDV= 49019063 LenX= 49019063 LenY= 48934522 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= 42195 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= 939523272 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902566551. 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= 42195 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= 1.75D-14 1.00D-09 XBig12= 4.03D+02 8.37D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 9.89D+01 2.78D+00. 159 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 2.70D-01 3.27D-02. 159 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.24D-04 5.62D-04. 76 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 8.98D-09 9.17D-06. 4 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 6.15D-13 7.70D-08. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 5.77D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 718 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.056 3.815 225.097 7.937 -5.432 165.149 468.505 19.023 408.547 24.260 -41.267 300.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6142.400S 2017-07-12T17:58:17.000+02:00 -18.78051 -18.77264 -9.96482 -9.95455 -9.94950 -9.91949 -9.91451 -9.90885 -9.90636 -9.90348 -9.90270 -9.90220 -9.89776 -9.89346 -9.88803 -9.88663 -9.88632 -9.88309 -9.88193 -9.88153 -9.88094 -9.88077 -9.87494 -0.95751 -0.94889 -0.77898 -0.76751 -0.73080 -0.72170 -0.70501 -0.68416 -0.67641 -0.65229 -0.64292 -0.62693 -0.61858 -0.60266 -0.56902 -0.55619 -0.54370 -0.53880 -0.52666 -0.50612 -0.47598 -0.47201 -0.46399 -0.45606 -0.42674 -0.42278 -0.41353 -0.40376 -0.40244 -0.39731 -0.38706 -0.38060 -0.37617 -0.37428 -0.36766 -0.36256 -0.35707 -0.35216 -0.34805 -0.34200 -0.33907 -0.33140 -0.32921 -0.32625 -0.32150 -0.31905 -0.31529 -0.31032 -0.30927 -0.30608 -0.29961 -0.29624 -0.28156 -0.28016 -0.27684 -0.27385 -0.26807 -0.26750 -0.25477 -0.23570 -0.20968 -0.18824 -0.17351 -0.02859 -0.01632 -0.00929 0.05331 0.06246 0.07239 0.07584 0.09078 0.09304 0.09682 0.09989 0.10516 0.10961 0.11069 0.11651 0.11812 0.12669 0.12846 0.13394 0.13993 0.14286 0.14454 0.14764 0.15215 0.15633 0.15702 0.16318 0.16602 0.16729 0.17039 0.17506 0.17748 0.18233 0.18442 0.18606 0.18868 0.18948 0.19236 0.20030 0.20384 0.20525 0.21244 0.21619 0.22187 0.22467 0.23248 0.23604 0.24057 0.24119 0.24383 0.25132 0.25454 0.25601 0.25724 0.26073 0.27111 0.27943 0.28345 0.28834 0.28956 0.30081 0.30510 0.30722 0.31003 0.31516 0.32413 0.33292 0.33518 0.33837 0.34337 0.35074 0.35470 0.36101 0.36926 0.37279 0.37788 0.38083 0.38487 0.39422 0.39739 0.40974 0.41418 0.41783 0.41940 0.42690 0.43259 0.43579 0.44014 0.44605 0.45102 0.46073 0.46201 0.47273 0.47638 0.47967 0.49270 0.49784 0.50481 0.50792 0.52101 0.52992 0.53698 0.54792 0.55537 0.57170 0.57917 0.58670 0.60473 0.60754 0.61044 0.62834 0.63559 0.64056 0.66530 0.66822 0.67732 0.69193 0.72946 0.74723 0.76554 0.78308 0.79699 0.80098 0.82129 0.85539 0.86237 0.88313 0.88591 0.90033 0.92072 0.93117 0.93759 0.95100 0.96019 0.96596 0.97791 0.99479 1.00341 1.01018 1.01388 1.02100 1.03187 1.03881 1.04661 1.05663 1.06800 1.07605 1.08149 1.08733 1.08859 1.09453 1.09800 1.10282 1.11919 1.12884 1.13590 1.14277 1.14525 1.16044 1.16139 1.18597 1.19172 1.19971 1.20660 1.23328 1.23860 1.24653 1.25810 1.27337 1.29757 1.31503 1.34934 1.37049 1.37589 1.40038 1.43374 1.50465 1.51654 1.57651 1.73766 1.85769 22.35271 22.45044 22.51791 22.53479 22.57544 22.59060 22.60794 22.61412 22.62421 22.64670 22.65179 22.65820 22.67151 22.68531 22.69068 22.69982 22.70119 22.73880 22.75491 22.77539 22.81978 41.53820 41.61089 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 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 -0.284560 -0.432312 -0.126531 -0.251556 0.339165 -0.538228 0.131997 -0.524249 -0.443665 0.388834 0.160906 -0.771526 -0.765597 0.124863 -0.631796 -0.820522 0.593980 -0.599860 -0.567153 -0.383083 -0.335261 -0.359929 -0.695427 0.257548 0.237613 0.216772 0.229094 0.215716 0.217185 0.264805 0.206621 0.229865 0.238115 0.247994 0.217629 0.233811 0.255617 0.221984 0.234254 0.220245 0.254258 0.203335 0.203669 0.207085 0.208078 0.369211 0.186515 0.187143 0.196150 0.196779 0.209837 0.214998 0.209584 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 O O C C C C C C C C C C C C C C C C C C C C C -0.284560 -0.063101 0.131017 -0.013944 0.339165 -0.092362 0.131997 -0.091349 -0.178860 0.388834 0.160906 -0.096924 -0.066161 0.124863 -0.376179 -0.144039 0.593980 -0.345602 -0.160149 0.032080 0.038397 0.033000 -0.061008 0.00000 1.32487233e+00 4.70413563e-01 3.60423081e-01 3.23056016e+02 3.81500835e+00 2.25097190e+02 7.93748862e+00 -5.43164460e+00 1.65148896e+02 -15.3081 -4.0468 -0.0007 -0.0004 0.0006 2.3820 5.4419 22.3258 29.5002 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 4.1994 21.7846 29.2259 59.5061 73.6519 85.5097 88.4515 113.6450 118.3069 138.0826 158.1059 166.6315 181.2147 194.2647 209.1772 225.0914 226.6892 229.1589 236.0928 255.6010 270.3018 293.1062 303.6657 312.8136 321.2488 358.1679 366.0086 383.7682 400.5676 424.0228 434.0743 457.0718 481.7820 485.3024 518.0596 524.6752 552.1065 590.6847 599.6002 612.4512 655.5625 659.7347 724.0878 725.0842 753.5356 764.1731 785.8949 802.7201 810.7263 836.5611 852.0191 863.8833 869.5797 890.5604 898.3144 920.1228 927.7211 950.7224 971.6870 980.9151 988.5622 995.8892 1002.0223 1008.1472 1017.5639 1040.6663 1045.6993 1051.5727 1075.5422 1089.3901 1097.2308 1108.9689 1116.8444 1124.7299 1137.3800 1150.1379 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