Gaussian 09 GINC-KIMIK2023 CBGUSER 000236105 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 314.2295999999998 0 1 AuxInfo=1/0/N:25,15,16,8,9,14,23,19,11,20,18,24,12,17,7,13,22,21,6,10,5,4,1,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,20.3,23.1/rA:54O1OONCCCCCC3C3C3C3CCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s4s6;s7;s11;s4;s4;s12;s12;s13;s13;s17;s17;s2s18;s3s20s21;s19;s2s3;s23;s6;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s19;s20;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2818.inp" -scrdir="/scratch/" chk=000236105.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000236105 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 16 16 16 14 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 15.9949146 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 23 23 23 24 24 25 25 25 10 21 24 22 24 10 13 14 6 7 8 9 7 10 26 11 27 28 29 30 31 32 33 12 34 15 16 17 18 35 36 37 38 39 40 41 42 43 19 20 21 44 23 45 46 22 47 22 25 48 49 50 51 52 53 54 1.2218 1.3904 1.4658 1.3904 1.4651 1.4085 1.4472 1.4832 1.5434 1.5307 1.5103 1.5102 1.5334 1.4951 1.0961 1.4788 1.1059 1.1015 1.0964 1.0966 1.0978 1.0958 1.0979 1.3432 1.089 1.4981 1.4966 1.4066 1.4265 1.1028 1.1036 1.1038 1.0989 1.0985 1.0973 1.0961 1.1 1.0994 1.5029 1.4225 1.3716 1.0861 1.5364 1.1091 1.1145 1.3732 1.0874 1.4261 1.5263 1.1075 1.1077 1.098 1.0975 1.0961 1.0966 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 10 10 13 6 6 7 7 8 5 5 7 7 10 5 5 6 6 11 5 5 5 28 28 29 5 5 5 31 31 32 1 1 4 7 7 12 11 11 15 4 4 17 4 4 4 35 35 36 12 12 12 38 38 39 12 12 12 41 41 42 13 13 19 13 13 21 17 17 17 23 23 45 17 17 22 2 2 18 3 3 20 19 19 19 25 25 48 2 2 2 3 3 50 23 23 23 52 52 53 2 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 24 13 14 14 8 9 8 9 9 10 26 10 26 26 11 27 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 6 6 12 34 34 15 16 16 17 18 18 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 20 20 21 44 44 23 45 46 45 46 46 22 47 47 18 22 22 20 21 21 25 48 49 48 49 49 3 50 51 50 51 51 52 53 54 53 54 54 105.8918 105.9752 121.554 121.9529 116.1594 118.4306 117.2595 118.0256 119.917 113.3873 119.4893 117.9137 117.9805 117.4384 113.9453 121.9461 117.1286 119.7413 115.8544 112.4306 112.3385 111.536 111.1467 106.9717 106.8962 107.6797 110.8813 111.397 112.2084 107.6978 106.6073 107.8085 119.7136 123.8414 116.4434 123.6821 114.9688 121.3266 121.457 123.0865 115.4527 121.5511 116.2114 122.2317 111.0892 111.0322 110.3387 108.0872 107.5201 108.6579 111.1123 111.0242 112.8811 107.2983 107.0311 107.2145 112.6682 110.4316 111.8678 107.3596 107.3543 106.8721 122.5336 120.0594 117.4061 116.3284 121.3646 122.3002 111.6481 110.5681 109.838 109.767 110.6143 104.1555 117.4028 120.8709 121.7263 128.0885 109.9956 121.9159 128.0524 109.89 122.0575 111.497 109.7205 109.6289 109.8941 109.9824 105.9672 108.2293 107.8554 107.8308 107.9139 107.8287 116.9139 111.6691 111.5518 111.2373 107.2028 107.4196 107.5282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 21 21 21 24 24 22 22 22 13 13 14 14 10 10 14 14 10 10 10 13 13 13 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 26 26 5 5 7 7 26 26 5 5 6 6 27 27 7 7 34 34 11 11 11 16 16 16 11 11 11 15 15 15 4 4 18 18 4 4 17 17 13 13 13 20 20 20 13 13 19 19 13 13 44 44 17 17 17 45 45 45 46 46 46 17 17 47 47 2 2 18 18 19 19 19 48 48 48 49 49 49 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 21 21 24 24 24 22 22 24 24 24 10 10 10 10 13 13 13 13 14 14 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 18 22 3 50 51 20 21 2 50 51 1 6 1 6 17 18 17 18 35 36 37 35 36 37 10 26 10 26 11 27 11 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 27 11 27 1 4 1 4 1 4 12 34 12 34 12 34 15 16 15 16 38 39 40 38 39 40 41 42 43 41 42 43 19 20 19 20 21 44 21 44 23 45 46 23 45 46 22 47 22 47 2 22 2 22 25 48 49 25 48 49 25 48 49 3 21 3 21 3 20 3 20 52 53 54 52 53 54 52 53 54 179.3328 -0.6957 1.2575 -115.2505 117.6523 -179.1233 0.9282 -1.3471 115.1229 -117.7433 -3.0428 177.3967 -176.1536 4.2859 68.707 -112.1498 -117.8038 61.3394 174.7356 54.4183 -66.117 1.2746 -119.0427 120.422 0.5892 -145.2298 142.4696 -3.3495 143.0763 -2.4856 -2.5215 -148.0835 -36.7915 83.3032 -156.5174 32.1712 152.2659 -87.5547 179.9258 -59.9795 60.1999 158.5365 -81.534 39.448 89.3622 -150.7083 -29.7264 -57.7232 62.2063 -176.8118 -138.2906 1.634 4.2399 144.1645 76.376 -104.0837 7.2644 -173.1952 -136.5254 43.0149 -83.2096 98.5001 -155.0124 26.6973 63.8002 -114.4901 -178.5251 0.7384 -0.3396 178.9239 126.3176 -114.3499 6.0705 -52.999 66.3335 -173.2461 155.0122 -84.9455 33.9521 -25.6836 94.3587 -146.7437 -1.9148 178.4553 178.9939 -0.636 -178.3661 2.5624 0.7707 -178.3007 77.4773 -160.0046 -45.6075 -102.8836 19.6345 134.0316 0.09 -179.9441 -179.5585 0.4074 179.5781 -0.3904 -1.3599 178.6716 179.6157 -58.4 57.5827 56.6401 178.6244 -65.393 -57.7423 64.242 -179.7753 -179.6582 0.2846 0.3763 -179.681 -0.1508 179.8971 179.8228 -0.1293 -60.6475 59.2925 179.3518 177.4685 -62.5915 57.4678 61.1812 -178.8788 -58.8195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18033 LenP2D= 54949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.07D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00146 0.00169 0.00225 0.00268 0.00378 0.00453 0.00547 0.00660 0.00781 0.00795 0.01166 0.01263 0.01346 0.01581 0.01736 0.01816 0.01831 0.01882 0.01944 0.01962 0.02043 0.02087 0.02140 0.02197 0.02207 0.02328 0.02568 0.02945 0.03335 0.03645 0.03759 0.04132 0.04383 0.04709 0.04826 0.05401 0.05492 0.05510 0.05579 0.05642 0.05785 0.05824 0.06418 0.07025 0.07071 0.07124 0.07271 0.07429 0.07496 0.08211 0.08427 0.09408 0.09789 0.10032 0.11127 0.11519 0.11757 0.12054 0.12939 0.14970 0.15377 0.15655 0.15658 0.15797 0.15885 0.15933 0.15987 0.15993 0.16000 0.16005 0.16011 0.16013 0.16027 0.16040 0.16041 0.16066 0.16087 0.16144 0.16186 0.16231 0.16376 0.18299 0.18395 0.21551 0.22155 0.22308 0.22562 0.23090 0.23442 0.23987 0.24179 0.24708 0.24788 0.24937 0.25050 0.25221 0.25867 0.26383 0.27814 0.28331 0.29017 0.29828 0.30698 0.31129 0.31251 0.31888 0.32362 0.32643 0.32713 0.32770 0.32875 0.33069 0.33122 0.33241 0.33313 0.33365 0.33436 0.33571 0.33608 0.33659 0.33759 0.33807 0.33840 0.33855 0.33919 0.33933 0.33949 0.34003 0.34004 0.34076 0.34092 0.34127 0.34185 0.34213 0.34370 0.34748 0.34815 0.35116 0.35248 0.35380 0.35721 0.35926 0.37419 0.38415 0.39752 0.40425 0.41086 0.44506 0.44574 0.46464 0.48636 0.50231 0.54363 0.59242 0.87231 RFO step: Lambda=-4.53156574D-08. 1 2 0.00071914 0.00000024 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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-0.00028 -0.00026 -0.00027 -0.00031 -0.00029 -0.00030 -0.00022 -0.00020 -0.00021 0.00002 -0.00008 -0.00006 -0.00016 -0.00016 -0.00015 -0.00019 -0.00018 -0.00008 -0.00007 0.00066 0.00073 0.00071 0.00079 0.00091 0.00098 0.00032 0.00028 0.00024 0.00020 -0.00097 -0.00095 -0.00091 -0.00093 -0.00092 -0.00087 -0.00022 -0.00038 -0.00015 -0.00026 -0.00042 -0.00019 0.00032 0.00036 0.00010 0.00014 -0.00032 -0.00021 -0.00011 -0.00001 -0.00011 -0.00023 -0.00022 -0.00014 -0.00027 -0.00026 -0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00003 -0.00007 -0.00013 -0.00057 -0.00056 -0.00050 -0.00048 -0.00047 -0.00041 -0.00045 -0.00044 -0.00038 -0.00003 -0.00010 -0.00006 -0.00013 0.00002 0.00008 0.00008 0.00014 0.00028 0.00035 0.00034 0.00016 0.00022 0.00021 0.00017 0.00023 0.00022 2.41117 2.68630 2.81076 2.68532 2.80954 2.65248 2.74620 2.80108 2.95697 2.89911 2.88661 2.88874 2.96381 2.83199 2.06742 2.81147 2.07291 2.08342 2.09223 2.09121 2.09139 2.09048 2.08721 2.58410 2.07909 2.87194 2.86949 2.69503 2.69463 2.08035 2.08627 2.09385 2.09516 2.09517 2.08646 2.09439 2.09600 2.08177 2.87548 2.69684 2.63079 2.06565 2.93659 2.09230 2.08779 2.63497 2.06645 2.66215 2.91725 2.09162 2.09384 2.09223 2.07914 2.09109 2.09148 2.08921 1.82284 1.82497 2.09088 2.13579 2.05368 2.08141 2.02151 2.05438 2.08890 1.98517 2.13683 1.99458 2.03728 2.00824 2.03791 2.16628 1.96958 2.10902 1.92499 2.02668 1.94439 1.93533 1.91689 1.88811 1.89552 1.88196 1.92771 1.92424 1.96764 1.88007 1.88205 1.87918 2.11342 2.12972 2.03978 2.19959 2.03675 2.04683 2.10941 2.16907 2.00469 2.11756 2.04184 2.12365 1.89481 1.94424 1.95272 1.89132 1.88062 1.89812 1.93898 1.93770 1.95400 1.85783 1.88733 1.88424 1.93372 1.92542 1.97627 1.85639 1.88852 1.87871 2.13296 2.07577 2.07442 2.05281 2.10780 2.12220 1.98738 1.90129 1.91578 1.88933 1.90857 1.85680 2.07219 2.10030 2.11069 2.23658 1.92793 2.11847 2.23447 1.92490 2.12341 1.95474 1.90791 1.90807 1.91188 1.91918 1.85960 1.87618 1.90165 1.90294 1.90211 1.90281 1.97562 1.93826 1.93398 1.94497 1.87900 1.88160 1.88345 2.99041 -0.17280 0.27934 -1.77951 2.33971 -2.99427 0.17827 -0.28169 1.77686 -2.34215 0.05136 -3.06577 -3.00739 0.15866 1.19074 -1.96785 -2.02984 1.09475 2.86713 0.78591 -1.34290 -0.19330 -2.27453 1.87985 0.06303 -2.56691 2.53453 -0.09541 2.46102 -0.15008 -0.07617 -2.68726 -0.60546 1.49853 -2.70640 0.62116 2.72515 -1.47977 -3.09008 -0.98610 1.09217 2.64931 -1.55807 0.54256 1.43394 -2.77344 -0.67281 -1.12574 0.95007 3.05070 -2.30818 0.13747 0.17683 2.62248 0.84857 -2.31772 -0.34269 2.77420 -2.81645 0.30043 -2.96291 0.17119 2.04043 -1.10866 -0.36734 2.76676 3.11721 -0.03022 -0.01685 3.11890 2.11913 -2.10018 0.00705 -1.01714 1.04673 -3.12922 2.12679 -2.10540 0.00133 -1.02033 1.03066 3.13739 -0.00247 3.13018 -3.12626 0.00639 -3.12056 0.04994 0.00397 -3.10872 1.28967 -2.88305 -0.85641 -1.84299 0.26748 2.29411 -0.01096 3.13492 3.12200 -0.01531 3.10806 -0.00982 -0.06269 3.10262 -3.11835 -0.99615 1.03327 1.04770 -3.11329 -1.08386 -0.96834 1.15386 -3.09990 -3.10205 0.00543 0.03523 -3.14047 -0.00345 -3.11640 3.11823 0.00528 -1.03208 1.05543 -3.13019 3.13118 -1.06450 1.03307 1.09312 -3.10256 -1.00499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.003280 0.000719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.450896e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 23 23 23 24 24 25 25 25 10 21 24 22 24 10 13 14 6 7 8 9 7 10 26 11 27 28 29 30 31 32 33 12 34 15 16 17 18 35 36 37 38 39 40 41 42 43 19 20 21 44 23 45 46 22 47 22 25 48 49 50 51 52 53 54 1.2759 1.4216 1.4874 1.421 1.4867 1.4036 1.4533 1.4823 1.5648 1.5341 1.5275 1.5287 1.5684 1.4986 1.094 1.4878 1.0969 1.1025 1.1072 1.1066 1.1067 1.1062 1.1045 1.3675 1.1002 1.5197 1.5185 1.4261 1.4259 1.1009 1.104 1.108 1.1087 1.1087 1.1041 1.1083 1.1091 1.1016 1.5216 1.4271 1.3922 1.0931 1.554 1.1072 1.1048 1.3944 1.0935 1.4087 1.5437 1.1068 1.108 1.1072 1.1002 1.1066 1.1068 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 10 10 13 6 6 7 7 8 5 5 7 7 10 5 5 6 6 11 5 5 5 28 28 29 5 5 5 31 31 32 1 1 4 7 7 12 11 11 15 4 4 17 4 4 4 35 35 36 12 12 12 38 38 39 12 12 12 41 41 42 13 13 19 13 13 21 17 17 17 23 23 45 17 17 22 2 2 18 3 3 20 19 19 19 25 25 48 2 2 2 3 3 50 23 23 23 52 52 53 2 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 24 13 14 14 8 9 8 9 9 10 26 10 26 26 11 27 11 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 6 6 12 34 34 15 16 16 17 18 18 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 19 20 20 21 44 44 23 45 46 45 46 46 22 47 47 18 22 22 20 21 21 25 48 49 48 49 49 3 50 51 50 51 51 52 53 54 53 54 54 104.4413 104.5633 119.8011 122.3719 117.665 119.2595 115.8192 117.7143 119.6818 113.7401 122.4297 114.2814 116.7289 115.0666 116.7628 124.1212 112.8459 120.8409 110.3021 116.1143 111.4059 110.8846 109.8308 108.1803 108.6062 107.8286 110.4497 110.2504 112.7351 107.7195 107.8353 107.6712 121.0905 122.0278 116.8662 126.0237 116.6997 117.2753 120.86 124.2731 114.8662 121.3265 116.9895 121.6765 108.5675 111.3965 111.8809 108.3622 107.7531 108.7541 111.0967 111.0202 111.9559 106.4455 108.1377 107.9578 110.8032 110.3138 113.2265 106.3679 108.2047 107.6374 122.2019 118.9342 118.862 117.6169 120.7673 121.5946 113.8546 108.9417 109.7669 108.2597 109.3551 106.3831 118.7259 120.3386 120.9351 128.1464 110.4625 121.3795 128.0248 110.2885 121.6629 112.0011 109.3064 109.3282 109.5454 109.9604 106.5465 107.4993 108.9553 109.0301 108.9807 109.0232 113.196 111.0536 110.8056 111.443 107.6578 107.8082 107.9136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 24 24 21 21 21 24 24 22 22 22 13 13 14 14 10 10 14 14 10 10 10 13 13 13 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 26 26 5 5 7 7 26 26 5 5 6 6 27 27 7 7 34 34 11 11 11 16 16 16 11 11 11 15 15 15 4 4 18 18 4 4 17 17 13 13 13 20 20 20 13 13 19 19 13 13 44 44 17 17 17 45 45 45 46 46 46 17 17 47 47 2 2 18 18 19 19 19 48 48 48 49 49 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 21 21 24 24 24 22 22 24 24 24 10 10 10 10 13 13 13 13 14 14 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 18 22 3 50 51 20 21 2 50 51 1 6 1 6 17 18 17 18 35 36 37 35 36 37 10 26 10 26 11 27 11 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 11 27 11 27 1 4 1 4 1 4 12 34 12 34 12 34 15 16 15 16 38 39 40 38 39 40 41 42 43 41 42 43 19 20 19 20 21 44 21 44 23 45 46 23 45 46 22 47 22 47 2 22 2 22 25 48 49 25 48 49 25 48 49 3 21 3 21 3 20 3 20 52 53 54 52 53 54 52 53 171.3477 -9.8939 15.9957 -101.9655 134.0477 -171.5602 10.2094 -16.1311 101.8136 -134.1877 2.9441 -175.654 -172.3198 9.082 68.2315 -112.7543 -116.2844 62.7298 164.2565 45.012 -76.9579 -11.1035 -130.348 107.6821 3.6164 -147.0631 145.2173 -5.4622 141.0009 -8.589 -4.3716 -153.9615 -34.7242 85.8243 -155.1005 35.5614 156.1099 -84.8149 -177.0756 -56.5272 62.548 151.8103 -89.2561 31.1018 82.1763 -158.8901 -38.5321 -64.4874 54.4462 174.8042 -132.2499 7.8807 10.1353 150.2659 48.6287 -132.7873 -19.6238 158.9602 -161.3665 17.2175 -169.7997 9.7665 116.8673 -63.5665 -21.099 158.4672 178.5849 -1.7476 -0.9791 178.6884 121.4727 -120.2769 0.456 -58.2245 60.026 -179.2412 121.869 -120.6088 0.0848 -58.4456 59.0766 179.7702 -0.1598 179.326 -179.1276 0.3582 -178.7765 2.8735 0.234 -178.116 73.8986 -165.1734 -49.0561 -105.5874 15.3405 131.4578 -0.6261 179.6179 178.877 -0.879 178.0763 -0.5612 -3.5882 177.7744 -178.6357 -57.043 59.2308 60.0561 -178.3511 -62.0773 -55.4562 66.1365 -177.5897 -177.7325 0.3173 2.0219 -179.9282 -0.1991 -178.5614 178.6572 0.2949 -59.1501 60.4516 -179.3664 179.3946 -61.0037 59.1783 62.6215 -177.7767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 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-0.73365 -0.54728 0.60562 -0.69383 -0.44684 -0.00225 -0.63376 -1.03066 1.14925 -0.98355 0.37799 -0.37579 0.88561 0.33953 -0.00701 0.60842 0.49751 0.38327 0.26461 0.14991 0.35845 -0.23226 0.19002 -0.23474 -0.10437 0.06876 0.37241 -0.04427 -0.17957 -0.00480 0.20361 -0.26838 -0.01905 0.06127 0.11581 0.06192 -0.06878 -0.00769 -0.01163 0.00277 -0.03821 -0.01867 -0.03801 -0.04233 0.00430 -0.00580 0.00805 -0.01406 -0.03024 -0.10646 -0.01021 -0.01049 -0.02778 -0.01265 0.01361 0.00490 -0.01256 -0.01061 0.00255 0.00869 0.00539 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 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 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 54 H 1S 2S 1 0.7072 -0.1427 3.2023 3.2826 -132.8385 -146.0996 -150.2926 -2.3486 -0.1180 -0.0034 10.2384 -3.0227 -7.2157 -2.3486 -0.1180 -0.0034 -50.7497 36.2875 -44.9981 -25.7890 67.6053 -18.8958 -12.4268 7.4398 -25.6050 -3.2795 -11606.9115 -2780.0691 -1059.1706 -116.0470 -157.6180 220.5055 -273.5343 42.2989 -243.5105 -2395.7927 -2300.1601 -632.9581 -97.0616 80.6750 109.5168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:25,15,16,8,9,14,23,19,11,20,18,24,12,17,7,13,22,21,6,10,5,4,1,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,20.3,23.1/rA:54O1OONCCCCCC3C3C3C3CCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s4s6;s7;s11;s4;s4;s12;s12;s13;s13;s17;s17;s2s18;s3s20s21;s19;s2s3;s23;s6;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s19;s20;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3763984 0.1117811 0.0951882 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= 290 291 291 291 291 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 18343 LenP2D= 55763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.26D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 288 290 291 291 292 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1095.97320670572 -1096.01425970786 -0.041053002144 -1096.35469133893 -0.340431631065 -1094.49371750630 1.860973832627 -1096.30494371843 -1.811226212126 -1096.52672530191 -0.221781583487 -1096.53097325869 -0.004247956776 -1096.53238593574 -0.001412677049 -1096.53284023180 -0.000454296057 -1096.53286589159 -0.000025659794 -1096.53307392381 -0.000208032216 -1096.53308280297 -0.000008879165 -1096.53307734226 0.000005460707 -1096.53308444964 -0.000007107375 -1096.53308470635 -0.000000256710 -1096.53308471368 -0.000000007328 -1096.53308471385 -0.000000000170 -1096.53308471393 -0.000000000080 -1096.53308471389 0.000000000039 -1096.53308471 19 1.092114738350e+03 -7.006497793838e+03 2.591780867819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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. 2.78237540e-01 -5.61590517e-02 1.25987646e+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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005716411 0.016999328 -0.069184592 -0.000845450 0.014163456 0.009736988 -0.013701925 -0.004745853 -0.008127142 -0.000340641 -0.001998403 0.012016669 0.000300698 0.006350776 0.003917551 -0.002353421 -0.005465659 -0.004015084 -0.004306714 -0.000868485 -0.008768078 -0.006801534 0.003830567 -0.007376353 0.005759153 -0.004658657 0.002521898 -0.004708864 -0.013583741 0.055301893 -0.013065448 -0.005257933 0.005614587 0.013478420 -0.005031193 0.000468484 0.008141899 0.004749112 0.002358999 0.004445443 0.000264913 -0.000172508 0.003691826 -0.007583739 -0.000503896 -0.003298523 0.011196104 -0.000580238 -0.003146913 -0.002111064 -0.009903955 0.007933673 -0.005819923 0.000050529 0.011344166 0.001305538 -0.006903668 0.004663917 -0.003461182 -0.001231564 -0.007296367 -0.013994001 -0.011650284 0.009932458 0.011030353 0.012345865 -0.000732788 -0.002371841 0.003260643 -0.005545859 0.003872068 0.000117530 0.001936287 -0.004635320 0.001741892 0.004195780 0.001468001 0.002494232 -0.005312947 0.002734025 0.006691887 -0.000834688 -0.001210524 -0.001802115 -0.003331412 0.002899013 0.006350879 0.005598297 0.003540965 0.000142342 0.004111441 0.004519527 -0.000593765 -0.004387488 0.002804626 0.005105163 0.001117789 -0.004045777 0.000344895 0.003974649 -0.008281629 0.001139289 -0.000131001 0.000393077 -0.004156161 0.001542858 0.000116199 0.001685538 0.001023340 -0.001502696 0.002513028 0.004255871 0.000758833 -0.004733317 0.005437425 0.002580667 0.003257146 -0.002970418 -0.004010034 0.001342667 0.006030569 -0.000570118 0.000775621 0.000147375 0.001597655 -0.005790134 -0.002857971 0.002188296 0.000384786 0.002284416 0.002685176 0.002274187 -0.002706879 -0.000322238 0.003053253 -0.004450758 -0.002772213 0.004179744 -0.001324725 -0.002205952 -0.002597832 0.000286457 0.000603009 -0.000573857 -0.000738340 0.000020435 -0.000341212 -0.006761474 0.004012301 0.000695388 -0.006530595 0.004817019 -0.000256698 -0.003878669 -0.001696442 -0.005243539 0.005694139 0.002393522 -0.001734756 0.000749873 -0.005689943 0.004357174 0.069184592 0.008787120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1096.55119570178 -1096.55121014791 -0.000014446139 -1096.55120995586 0.000000192051 -1096.55121019174 -0.000000235873 -1096.55121020353 -0.000000011791 -1096.55121020676 -0.000000003229 -1096.55121020724 -0.000000000485 -1096.55121020722 0.000000000019 -1096.55121021 8 1.091026267137e+03 -7.010610587383e+03 2.594488711379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808373 -18.808355 -18.719544 -14.032938 -10.015541 -9.991142 -9.966719 -9.966039 -9.944428 -9.935466 -9.924057 -9.915816 -9.913895 -9.909967 -9.909078 -9.904462 -9.903969 -9.890201 -9.889364 -9.888979 -9.887714 -9.885145 -9.882818 -9.879684 -9.873954 -1.025635 -0.941717 -0.935042 -0.854329 -0.794569 -0.783002 -0.724768 -0.720662 -0.691162 -0.681575 -0.660855 -0.646329 -0.632336 -0.624662 -0.619022 -0.616254 -0.603341 -0.575726 -0.557645 -0.543397 -0.518919 -0.503421 -0.484027 -0.470892 -0.467581 -0.462049 -0.451710 -0.440552 -0.434584 -0.416997 -0.415625 -0.407199 -0.401883 -0.397808 -0.390518 -0.382943 -0.378056 -0.377565 -0.372095 -0.366866 -0.360979 -0.359277 -0.351929 -0.345773 -0.345652 -0.334423 -0.333742 -0.331978 -0.323797 -0.323348 -0.319742 -0.316297 -0.314627 -0.312728 -0.304235 -0.302353 -0.297282 -0.291839 -0.281980 -0.278944 -0.271716 -0.260469 -0.235567 -0.221712 -0.203741 -0.194186 -0.187503 -0.177342 -0.043854 -0.033515 -0.021357 0.001657 0.029147 0.053079 0.063949 0.065805 0.075286 0.079170 0.086997 0.093077 0.096069 0.102637 0.106271 0.108823 0.110790 0.113922 0.117402 0.123577 0.124911 0.127815 0.136511 0.137373 0.142966 0.147057 0.148050 0.151140 0.153051 0.164255 0.166129 0.170961 0.176288 0.177416 0.179665 0.183453 0.187677 0.189654 0.190996 0.196243 0.202202 0.206166 0.207114 0.212908 0.213662 0.217531 0.221243 0.224074 0.228240 0.235144 0.236087 0.238972 0.244578 0.244958 0.247903 0.252439 0.255659 0.263120 0.265705 0.273268 0.279702 0.282449 0.286345 0.290504 0.305849 0.307968 0.314140 0.316412 0.319328 0.322848 0.335374 0.340566 0.344205 0.349569 0.351545 0.362073 0.363781 0.366049 0.372546 0.377971 0.381963 0.384636 0.392418 0.397612 0.399408 0.402440 0.411173 0.415648 0.419108 0.426522 0.429669 0.438265 0.442865 0.445510 0.448914 0.452243 0.462833 0.466862 0.475084 0.481440 0.489881 0.507752 0.520141 0.520791 0.523224 0.527897 0.538430 0.544050 0.546589 0.553212 0.566602 0.576126 0.590615 0.597709 0.606249 0.618351 0.628880 0.642403 0.657055 0.664660 0.680767 0.698888 0.713204 0.741833 0.751990 0.755391 0.774925 0.784816 0.802115 0.810702 0.828383 0.843807 0.853236 0.855313 0.875934 0.880256 0.889922 0.903336 0.912329 0.934396 0.939574 0.953755 0.959141 0.966911 0.981632 0.990276 0.994984 1.016417 1.024554 1.029004 1.037712 1.039985 1.056104 1.065870 1.071001 1.077802 1.082399 1.087585 1.100278 1.106612 1.110776 1.120858 1.129154 1.135535 1.139005 1.154691 1.164317 1.172287 1.188249 1.199360 1.219282 1.225319 1.231633 1.244048 1.256365 1.267772 1.286911 1.303217 1.309617 1.325296 1.349041 1.380445 1.405864 1.443854 1.466301 1.497087 1.562158 1.750553 1.773315 1.814774 22.306751 22.393084 22.460202 22.472215 22.528375 22.556194 22.560643 22.569277 22.580446 22.610299 22.641863 22.651888 22.657572 22.668665 22.684790 22.688569 22.695796 22.703476 22.719148 22.780922 22.793804 31.576677 41.531907 41.552504 41.620349 29.116365 29.116521 29.116964 22.045781 15.959580 15.957252 15.953408 15.953623 15.956135 15.957196 15.959038 15.954978 15.953524 15.953889 15.954590 15.957514 15.955851 15.958709 15.956456 15.955126 15.956089 15.956359 15.956045 15.957484 15.956148 2.303800 2.814636 2.377375 2.071873 1.468898 1.603392 1.457978 1.486868 1.684229 1.556790 1.442890 1.594860 1.584072 1.515483 1.351046 1.398968 1.605861 1.746216 1.489429 1.679880 1.402723 1.601090 1.496543 1.220549 1.313765 1.240375 1.666119 1.446601 1.338397 1.261253 1.226449 1.230161 1.192307 1.309378 1.143722 1.236718 0.978924 1.081382 1.200052 1.199098 1.195575 1.177845 1.378421 1.283286 1.186185 1.011469 1.161039 1.435970 2.282847 1.340057 1.588402 1.251037 1.298672 1.579424 2.165255 1.249595 1.297080 1.380283 1.344158 1.143148 1.300006 1.449500 1.471669 1.546345 1.915560 2.262000 1.415121 1.908407 1.700826 1.643082 1.778592 1.705809 2.129747 2.366762 1.615635 1.068568 1.556535 1.446099 1.132930 1.246466 1.426395 1.254712 1.354465 1.142122 1.127828 1.189280 1.167139 1.445532 1.216545 1.031032 1.148168 1.291092 1.183717 1.082070 1.163630 1.223009 1.146461 1.322220 1.167167 1.152166 1.156270 1.005331 1.660963 1.441002 1.140763 1.342922 1.476612 1.217245 1.205026 1.539896 1.989325 1.175261 1.230406 1.491861 1.308428 1.538656 1.316428 1.373436 1.379601 1.330501 1.441717 1.360716 1.492804 1.570521 1.703308 1.477051 1.607483 1.451096 1.645245 1.527202 1.640541 1.674593 1.564440 1.564138 1.752404 1.345335 1.670209 1.446260 1.390125 1.474443 1.316799 1.560289 1.496601 1.822646 1.778193 1.732867 2.489715 2.314324 1.991280 2.123677 2.211649 2.161538 2.459544 2.025579 1.900407 2.412349 1.951369 2.172043 1.958015 1.862896 1.891876 2.018342 2.325817 2.134363 1.991820 2.105988 2.112386 1.911913 2.211752 2.521389 2.181087 2.006812 2.049163 2.074766 2.352514 1.955758 1.949940 1.868551 1.976278 2.088703 1.866108 2.082529 2.240692 1.917131 3.365987 2.466467 2.296453 2.131927 2.012752 2.181345 2.264849 2.265046 2.453072 2.344096 2.459222 2.301962 2.421796 2.633053 2.498502 2.807993 2.735022 2.727860 2.877136 2.858071 2.877250 3.006133 2.965474 2.858409 2.854832 2.912325 2.923761 2.901970 2.957806 2.825245 2.860369 2.852308 2.917533 2.984940 2.729140 2.710618 2.861835 2.739846 2.771287 2.685414 2.657992 2.631224 2.744182 2.657547 2.716018 2.696181 2.759599 2.705837 2.746158 2.676530 2.892345 2.840566 2.679749 2.902132 2.729888 2.726742 2.766949 2.827526 2.763350 2.643193 2.860942 2.772976 2.832447 2.631036 2.817375 2.928932 2.934265 2.883424 2.867080 2.977484 4.315376 5.334608 5.529706 5.303557 57.407279 57.417644 57.394074 57.407633 57.411148 57.401073 57.405075 57.407005 57.406046 57.389482 57.398726 57.395415 57.392449 57.392310 57.383310 57.386500 57.393881 57.392733 57.398076 57.397480 57.387163 80.071415 105.844498 105.838089 105.841269 1.091026267137D+03 PT37853.600S 2017-12-16T17:19:19.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 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|54 H 1S|2S 1.13241 0.85925 0.96631 0.84795 1.31500 1.03540 1.07001 0.41213 0.37072 0.21198 1.13234 0.85931 0.94992 0.89808 0.99296 1.18774 1.25272 0.18073 0.38326 0.41692 1.13234 0.85931 0.95011 0.89892 1.08856 1.09429 1.25023 0.30027 0.26779 0.41010 1.15917 0.83098 0.80957 0.77628 0.94854 1.18948 0.94369 0.09246 0.46555 0.06616 1.17430 0.81404 0.73863 0.42516 0.87258 0.84421 0.88028 0.06856 -0.09102 -0.04230 1.17415 0.81402 0.72541 0.59597 0.85498 0.90172 0.93136 0.06641 0.15671 0.13653 1.17420 0.81410 0.73019 0.56976 0.87435 0.89923 0.89452 0.06459 0.09302 0.12794 1.17419 0.81425 0.72482 0.70895 0.92223 0.88025 0.93307 0.21307 0.15427 0.23611 1.17421 0.81425 0.72605 0.70477 0.90950 0.93479 0.88724 0.19624 0.23928 0.17260 1.17447 0.81390 0.78848 0.25700 0.89937 0.75240 0.86195 0.11869 0.14817 0.07375 1.17436 0.81399 0.74916 0.50129 0.90967 0.90546 0.81154 0.04113 0.21466 0.26608 1.17442 0.81406 0.75716 0.33528 0.92154 0.87716 0.77311 -0.06160 -0.20688 0.17479 1.17432 0.81393 0.75192 0.38897 0.80214 0.89841 0.88276 -0.10392 -0.05038 0.11590 1.17426 0.81429 0.73365 0.71726 0.96453 0.94667 0.77397 0.22452 0.21460 0.10131 1.17419 0.81428 0.72630 0.72501 0.90842 0.91044 0.92187 0.20519 0.21669 0.22943 1.17417 0.81425 0.72433 0.73428 0.93162 0.89312 0.92268 0.23186 0.16667 0.23385 1.17436 0.81381 0.75464 0.40086 0.89226 0.87305 0.82989 -0.14955 -0.10251 0.01379 1.17426 0.81402 0.74410 0.54041 0.90227 0.89179 0.86922 0.11688 0.17696 0.24053 1.17422 0.81409 0.71850 0.71408 0.93802 0.86725 0.88683 0.25331 0.06603 0.15405 1.17427 0.81402 0.74426 0.55406 0.91063 0.88716 0.86177 0.15947 0.22322 0.24753 1.17433 0.81389 0.77071 0.31546 0.91298 0.79808 0.87491 -0.04596 0.07962 0.12867 1.17434 0.81389 0.77342 0.29840 0.76005 0.93820 0.88337 0.01301 0.04968 0.12646 1.17430 0.81424 0.72636 0.60298 0.90987 0.86339 0.88456 0.17852 0.06797 0.14711 1.17458 0.81395 0.77896 0.60796 0.81887 0.81286 0.88122 0.07215 0.10220 0.15584 1.17422 0.81434 0.72667 0.67368 0.91256 0.89333 0.91424 0.21507 0.17165 0.21156 0.51455 0.25368 0.50583 0.22127 0.50988 0.23483 0.51395 0.28315 0.51369 0.27043 0.51297 0.27107 0.51462 0.27431 0.51313 0.25244 0.52119 0.24926 0.51020 0.23847 0.51343 0.24990 0.51370 0.25952 0.51168 0.26567 0.51202 0.26426 0.51449 0.25327 0.51392 0.26330 0.50906 0.25600 0.51276 0.24434 0.51350 0.21770 0.51463 0.27699 0.50647 0.22347 0.51452 0.21750 0.51640 0.27440 0.51496 0.27570 0.51717 0.24477 0.51753 0.24620 0.51488 0.26987 0.51437 0.26581 0.51582 0.26367 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 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.221148 -0.253972 -0.251923 -0.281880 0.315568 -0.357264 -0.241895 -0.761207 -0.758927 0.111823 -0.387331 0.440975 0.325960 -0.665064 -0.831806 -0.826831 0.499415 -0.470424 -0.586381 -0.576389 0.177300 0.169194 -0.369298 -0.218582 -0.707319 0.231764 0.272901 0.255285 0.202901 0.215885 0.215958 0.211070 0.234422 0.229557 0.251327 0.236669 0.226773 0.222649 0.223726 0.232237 0.222777 0.234943 0.242898 0.268796 0.208384 0.270064 0.267976 0.209197 0.209343 0.238064 0.236268 0.215246 0.219818 0.220511 0.00000 -9.99114 -9.96672 -9.96604 -9.94443 -9.93547 -9.92406 -9.91582 -9.91389 -9.90997 -9.90908 -9.90446 -9.90397 -9.89020 -9.88936 -9.88898 -9.88771 -9.88515 -9.88282 -9.87968 -9.87395 -1.02563 -0.94172 -0.93504 -0.85433 -0.79457 -0.78300 -0.72477 -0.72066 -0.69116 -0.68157 -0.66085 -0.64633 -0.63234 -0.62466 -0.61902 -0.61625 -0.60334 -0.57573 -0.55764 -0.54340 -0.51892 -0.50342 -0.48403 -0.47089 -0.46758 -0.46205 -0.45171 -0.44055 -0.43458 -0.41700 -0.41563 -0.40720 -0.40188 -0.39781 -0.39052 -0.38294 -0.37806 -0.37757 -0.37209 -0.36687 -0.36098 -0.35928 -0.35193 -0.34577 -0.34565 -0.33442 -0.33374 -0.33198 -0.32380 -0.32335 -0.31974 -0.31630 -0.31463 -0.31273 -0.30424 -0.30235 -0.29728 -0.29184 -0.28198 -0.27894 -0.27172 -0.26047 -0.23557 -0.22171 -0.20374 -0.19419 -0.18750 -0.17734 -0.04385 -0.03352 -0.02136 0.00166 0.02915 0.05308 0.06395 0.06580 0.07529 0.07917 0.08700 0.09308 0.09607 0.10264 0.10627 0.10882 0.11079 0.11392 0.11740 0.12358 0.12491 0.12782 0.13651 0.13737 0.14297 0.14706 0.14805 0.15114 0.15305 0.16425 0.16613 0.17096 0.17629 0.17742 0.17966 0.18345 0.18768 0.18965 0.19100 0.19624 0.20220 0.20617 0.20711 0.21291 0.21366 0.21753 0.22124 0.22407 0.22824 0.23514 0.23609 0.23897 0.24458 0.24496 0.24790 0.25244 0.25566 0.26312 0.26570 0.27327 0.27970 0.28245 0.28634 0.29050 0.30585 0.30797 0.31414 0.31641 0.31933 0.32285 0.33537 0.34057 0.34421 0.34957 0.35154 0.36207 0.36378 0.36605 0.37255 0.37797 0.38196 0.38464 0.39242 0.39761 0.39941 0.40244 0.41117 0.41565 0.41911 0.42652 0.42967 0.43827 0.44286 0.44551 0.44891 0.45224 0.46283 0.46686 0.47508 0.48144 0.48988 0.50775 0.52014 0.52079 0.52322 0.52790 0.53843 0.54405 0.54659 0.55321 0.56660 0.57613 0.59062 0.59771 0.60625 0.61835 0.62888 0.64240 0.65705 0.66466 0.68077 0.69889 0.71320 0.74183 0.75199 0.75539 0.77492 0.78482 0.80211 0.81070 0.82838 0.84381 0.85324 0.85531 0.87593 0.88026 0.88992 0.90334 0.91233 0.93440 0.93957 0.95376 0.95914 0.96691 0.98163 0.99028 0.99498 1.01642 1.02455 1.02900 1.03771 1.03998 1.05610 1.06587 1.07100 1.07780 1.08240 1.08759 1.10028 1.10661 1.11078 1.12086 1.12915 1.13554 1.13901 1.15469 1.16432 1.17229 1.18825 1.19936 1.21928 1.22532 1.23163 1.24405 1.25637 1.26777 1.28691 1.30322 1.30962 1.32530 1.34904 1.38045 1.40586 1.44385 1.46630 1.49709 1.56216 1.75055 1.77331 1.81477 22.30675 22.39308 22.46020 22.47221 22.52837 22.55619 22.56064 22.56928 22.58045 22.61030 22.64186 22.65189 22.65757 22.66866 22.68479 22.68857 22.69580 22.70348 22.71915 22.78092 22.79380 31.57668 41.53191 41.55250 41.62035 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 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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 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 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 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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 1.13250 0.85918 0.96784 0.87360 1.30683 1.04463 1.03111 0.43644 0.35464 0.27026 1.13242 0.85924 0.95415 0.91116 0.98882 1.27218 1.14220 0.21058 0.44231 0.35411 1.13242 0.85924 0.95417 0.91180 1.02572 1.16730 1.21031 0.26128 0.34355 0.39981 1.15917 0.83101 0.80802 0.78575 0.95854 1.13868 0.98310 0.11179 0.37959 0.12761 1.17434 0.81406 0.73501 0.44358 0.85802 0.84326 0.87326 0.06931 -0.05767 -0.04162 1.17422 0.81402 0.72681 0.61054 0.83672 0.90617 0.91784 0.05159 0.17589 0.18036 1.17425 0.81406 0.73108 0.58711 0.85616 0.89610 0.89692 0.04816 0.09495 0.12605 1.17422 0.81428 0.72366 0.72031 0.92454 0.85977 0.93515 0.20981 0.14962 0.24251 1.17424 0.81428 0.72566 0.70875 0.90738 0.92345 0.88127 0.20982 0.22266 0.18093 1.17455 0.81398 0.78766 0.26986 0.88207 0.76541 0.83252 0.09423 0.12496 0.07249 1.17440 0.81398 0.75043 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0.14035 0.09681 0.15723 1.17462 0.81398 0.77664 0.61966 0.87855 0.86680 0.74678 0.09967 0.13020 0.09864 1.17426 0.81434 0.72449 0.69120 0.89158 0.90410 0.90467 0.18361 0.20541 0.20544 0.51805 0.23647 0.51080 0.21631 0.50544 0.22148 0.50984 0.28892 0.50935 0.28071 0.50853 0.26841 0.50985 0.27222 0.51321 0.27603 0.51712 0.27380 0.51156 0.23463 0.51240 0.24459 0.51151 0.25711 0.50773 0.27686 0.50739 0.27461 0.51188 0.26130 0.50733 0.27364 0.50702 0.27770 0.51220 0.23921 0.51046 0.22293 0.51536 0.27971 0.51041 0.22911 0.51190 0.22737 0.51660 0.27836 0.51434 0.27724 0.51408 0.25410 0.51495 0.24555 0.51081 0.27832 0.51108 0.26517 0.51136 0.27037 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 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277045 -0.267187 -0.265614 -0.283264 0.288447 -0.394163 -0.224857 -0.753881 -0.748441 0.182268 -0.316006 0.373237 0.338048 -0.680924 -0.795024 -0.805199 0.497726 -0.483381 -0.568030 -0.573722 0.185803 0.176794 -0.366150 -0.205542 -0.699103 0.245477 0.272884 0.273087 0.201235 0.209932 0.223062 0.217938 0.210759 0.209084 0.253809 0.243002 0.231380 0.215407 0.218002 0.226819 0.219030 0.215280 0.248591 0.266610 0.204932 0.260482 0.260727 0.205042 0.208425 0.231814 0.239499 0.210870 0.223755 0.218270 0.00000 2.30965301e-01 -6.65993989e-01 9.62701708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5871 -1.6928 2.4469 3.0328 -138.7436 -149.9398 -143.9693 -6.5800 2.4023 2.9966 5.4740 -5.7222 0.2483 -6.5800 2.4023 2.9966 -106.6211 21.0753 -69.7842 -18.9769 44.6739 -30.3974 8.7108 -1.8952 -30.4419 13.5736 -10214.3169 -2514.0513 -1688.4740 1.5794 -180.4078 423.4141 -518.8859 -120.5019 -501.1975 -2175.2445 -2177.3690 -698.7914 -204.5241 -0.3283 171.0364 0 -1096.5512102 7.676E-9 7.956E-6 4.0697611,-4.2543296,0.1845685,-4.8920624,1.7860432,2.2279052 C01 [X(C21H29N1O3)] 0.2309653 -0.665994 0.9627017 @ 0.000003555 0.000006624 -0.000000257 0.000015478 -0.000000852 -0.000004680 0.000013819 0.000000460 -0.000002316 -0.000023766 0.000018565 -0.000013157 0.000006176 -0.000018756 0.000026379 0.000023447 0.000021464 -0.000004472 0.000013307 0.000000027 -0.000015055 -0.000003135 -0.000002770 -0.000005440 -0.000000357 0.000007335 -0.000010644 -0.000011544 -0.000008793 0.000004488 -0.000005735 -0.000002292 -0.000013169 -0.000015616 0.000024805 0.000003603 0.000013017 -0.000001448 0.000022600 0.000001592 0.000005058 0.000008845 0.000001028 -0.000010558 -0.000004106 -0.000005841 0.000000191 0.000022798 0.000010262 0.000009385 -0.000007170 -0.000000612 -0.000002637 0.000003607 -0.000016129 -0.000009384 -0.000001542 0.000004005 0.000007294 -0.000001700 -0.000008220 -0.000001844 0.000003469 -0.000005704 0.000004603 -0.000000707 0.000008661 -0.000008139 -0.000001739 0.000002258 0.000008437 -0.000003533 0.000011341 0.000013411 -0.000004807 0.000002754 -0.000001860 -0.000006462 -0.000012560 -0.000007035 0.000000341 -0.000003677 -0.000000597 -0.000000960 0.000002340 0.000002765 -0.000000131 0.000002696 -0.000001754 -0.000003241 -0.000002156 -0.000003433 -0.000001483 -0.000001103 0.000000013 0.000003915 0.000002392 -0.000003238 0.000003344 0.000007204 -0.000000166 0.000005463 -0.000000983 -0.000001481 -0.000003521 -0.000001321 0.000000738 -0.000002390 -0.000001982 -0.000000494 0.000004034 0.000000039 -0.000002716 0.000001957 0.000000957 -0.000003424 -0.000002657 -0.000001038 -0.000001821 -0.000001703 0.000009836 -0.000002033 0.000003120 0.000001766 -0.000010759 -0.000010074 0.000000723 0.000001969 -0.000003238 -0.000001053 0.000002780 -0.000000958 -0.000010096 -0.000010120 0.000003828 0.000001140 0.000000752 0.000007328 -0.000002519 -0.000001211 0.000000147 0.000005484 -0.000013007 -0.000004350 -0.000003561 0.000006650 -0.000001656 -0.000007022 0.000000617 0.000003776 -0.000003993 0.000000556 0.000001244 -0.000002187 -0.000001856 -0.000002088 -0.000007182 -0.000009512 0.000000744 -0.000006183 -0.000000506 0.000004374 314.2295999999998 AuxInfo=1/0/N:25,15,16,8,9,14,23,19,11,20,18,24,12,17,7,13,22,21,6,10,5,4,1,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,20.3,23.1/rA:54O1OONCCCCCC3C3C3C3CCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s4s6;s7;s11;s4;s4;s12;s12;s13;s13;s17;s17;s2s18;s3s20s21;s19;s2s3;s23;s6;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s19;s20;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000236105 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:25,15,16,8,9,14,23,19,11,20,18,24,12,17,7,13,22,21,6,10,5,4,1,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,20.3,23.1/rA:54O1OONCCCCCC3C3C3C3CCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s4s6;s7;s11;s4;s4;s12;s12;s13;s13;s17;s17;s2s18;s3s20s21;s19;s2s3;s23;s6;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s19;s20;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5022.inp" -scrdir="/scratch/" chk=000236105-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 000236105 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 16 16 16 14 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 15.9949146 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 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 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 (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| 0.000273 0.000059 0.082899 0.023475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.610693e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2228.5443877526 308 716 308 93 93 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 54 54 54 1.00e+00 60 F C21H29NO3 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 0 314.2295999999998 AuxInfo=1/0/N:25,15,16,8,9,14,23,19,11,20,18,24,12,17,7,13,22,21,6,10,5,4,1,3,2/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,13.3,14.3,16.3,17.3,18.3,20.3,23.1/rA:54O1OONCCCCCC3C3C3C3CCCC3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s1s4s6;s7;s11;s4;s4;s12;s12;s13;s13;s17;s17;s2s18;s3s20s21;s19;s2s3;s23;s6;s7;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s19;s19;s20;s23;s23;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3763984 0.1117811 0.0951882 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= 21736 NPrTT= 109423 LenC2= 18343 LenP2D= 55763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.26D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 291 291 291 292 293 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1096.02192863302 -1096.00878774418 0.013140888838 -1096.32426080597 -0.315473061788 -1095.26524785680 1.059012949167 -1096.45954363619 -1.194295779385 -1096.54627841955 -0.086734783366 -1096.55035997083 -0.004081551274 -1096.55072798115 -0.000368010328 -1096.55092770993 -0.000199728780 -1096.55093518830 -0.000007478366 -1096.55110007619 -0.000164887892 -1096.55110697676 -0.000006900564 -1096.55110101929 0.000005957464 -1096.55110891995 -0.000007900657 -1096.55110918866 -0.000000268711 -1096.55110919218 -0.000000003520 -1096.55110919240 -0.000000000215 -1096.55110919239 0.000000000005 -1096.55110919249 -0.000000000100 -1096.55110919 19 1.091026741039e+03 -7.010611030775e+03 2.594488792791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523244 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= 730000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 5.06D+02 1.24D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.43D+02 2.81D+00. 162 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 7.25D-01 7.75D-02. 162 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 6.06D-04 1.85D-03. 85 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 5.07D-08 1.88D-05. 6 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.56D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.61D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 742 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.822 -22.598 248.582 -9.376 -14.217 178.856 516.507 -39.398 445.551 -13.990 -56.185 338.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10250.500S 2017-12-16T18:02:17.000+01:00 -18.80837 -18.80835 -18.71955 -14.03294 -10.01554 -9.99115 -9.96671 -9.96604 -9.94442 -9.93547 -9.92405 -9.91580 -9.91389 -9.90996 -9.90908 -9.90445 -9.90397 -9.89021 -9.88937 -9.88896 -9.88771 -9.88514 -9.88282 -9.87969 -9.87395 -1.02563 -0.94171 -0.93505 -0.85433 -0.79457 -0.78300 -0.72476 -0.72066 -0.69116 -0.68158 -0.66086 -0.64633 -0.63233 -0.62466 -0.61902 -0.61625 -0.60334 -0.57573 -0.55764 -0.54340 -0.51892 -0.50342 -0.48403 -0.47089 -0.46758 -0.46205 -0.45171 -0.44055 -0.43458 -0.41700 -0.41563 -0.40720 -0.40188 -0.39781 -0.39052 -0.38294 -0.37805 -0.37756 -0.37210 -0.36687 -0.36098 -0.35928 -0.35193 -0.34578 -0.34565 -0.33442 -0.33374 -0.33198 -0.32379 -0.32335 -0.31975 -0.31630 -0.31463 -0.31273 -0.30423 -0.30235 -0.29728 -0.29184 -0.28198 -0.27895 -0.27171 -0.26046 -0.23557 -0.22171 -0.20374 -0.19419 -0.18750 -0.17734 -0.04386 -0.03351 -0.02136 0.00166 0.02915 0.05309 0.06396 0.06580 0.07530 0.07917 0.08699 0.09308 0.09606 0.10265 0.10628 0.10882 0.11079 0.11392 0.11740 0.12358 0.12491 0.12782 0.13650 0.13737 0.14297 0.14707 0.14805 0.15114 0.15304 0.16426 0.16614 0.17096 0.17629 0.17741 0.17967 0.18345 0.18768 0.18965 0.19100 0.19624 0.20220 0.20617 0.20711 0.21292 0.21367 0.21751 0.22124 0.22407 0.22824 0.23513 0.23610 0.23900 0.24460 0.24497 0.24789 0.25243 0.25565 0.26312 0.26571 0.27326 0.27970 0.28245 0.28634 0.29049 0.30586 0.30796 0.31413 0.31643 0.31933 0.32285 0.33538 0.34056 0.34422 0.34959 0.35155 0.36207 0.36381 0.36606 0.37257 0.37797 0.38196 0.38465 0.39241 0.39760 0.39943 0.40243 0.41118 0.41564 0.41910 0.42652 0.42966 0.43828 0.44286 0.44554 0.44896 0.45225 0.46284 0.46686 0.47511 0.48145 0.48988 0.50775 0.52017 0.52081 0.52325 0.52790 0.53843 0.54405 0.54659 0.55321 0.56661 0.57615 0.59063 0.59772 0.60626 0.61838 0.62888 0.64240 0.65706 0.66470 0.68078 0.69887 0.71322 0.74185 0.75199 0.75540 0.77492 0.78484 0.80209 0.81071 0.82838 0.84382 0.85325 0.85530 0.87597 0.88026 0.88993 0.90335 0.91233 0.93442 0.93958 0.95376 0.95915 0.96692 0.98164 0.99028 0.99499 1.01644 1.02456 1.02900 1.03770 1.03999 1.05612 1.06588 1.07100 1.07782 1.08240 1.08759 1.10028 1.10662 1.11077 1.12086 1.12915 1.13555 1.13902 1.15470 1.16431 1.17228 1.18828 1.19936 1.21928 1.22532 1.23164 1.24405 1.25636 1.26778 1.28694 1.30322 1.30962 1.32531 1.34905 1.38047 1.40586 1.44387 1.46630 1.49706 1.56213 1.75055 1.77329 1.81480 22.30676 22.39309 22.46020 22.47222 22.52838 22.55619 22.56064 22.56928 22.58045 22.61030 22.64187 22.65189 22.65757 22.66867 22.68479 22.68857 22.69580 22.70348 22.71916 22.78093 22.79381 31.57667 41.53191 41.55250 41.62034 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 O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276991 -0.267222 -0.265593 -0.283221 0.288723 -0.394131 -0.224952 -0.753867 -0.748486 0.182083 -0.316036 0.373290 0.338001 -0.680893 -0.794978 -0.805217 0.497967 -0.483442 -0.568077 -0.573914 0.185899 0.176749 -0.366215 -0.205446 -0.699010 0.245450 0.272894 0.273046 0.201210 0.209904 0.223055 0.217917 0.210745 0.209046 0.253812 0.242997 0.231364 0.215396 0.217986 0.226816 0.219041 0.215275 0.248590 0.266657 0.204947 0.260467 0.260778 0.205038 0.208439 0.231785 0.239485 0.210856 0.223730 0.218253 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 O O O N C C C C C C C C C C C C C C C C C C C C C -0.276991 -0.267222 -0.265593 -0.283221 0.288723 -0.148680 0.047942 -0.069708 -0.096768 0.182083 -0.106990 0.373290 0.338001 0.047280 -0.134780 -0.122311 0.497967 -0.216785 -0.102663 -0.313137 0.185899 0.176749 0.047262 0.265823 -0.046171 0.00000 -3.10149237e-01 -3.94902021e-02 1.15184590e+00 3.39821926e+02 -2.25979921e+01 2.48582329e+02 -9.37626664e+00 -1.42170372e+01 1.78856106e+02 -9.0382 -4.8911 -2.0362 0.0002 0.0004 0.0008 13.5191 15.5894 22.4234 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8372 14.5629 22.2959 35.7464 45.4212 54.8284 65.4556 77.9184 96.6040 99.2983 111.9140 124.2638 135.0365 140.9901 156.6450 165.2986 174.1312 182.3752 190.8147 206.2355 222.1003 232.3124 237.5421 253.1901 267.2555 283.0894 291.5627 306.1815 320.3937 337.6670 347.5018 371.5250 380.6147 388.2421 414.3209 461.5893 467.2440 487.5740 505.5330 511.7969 530.5930 599.9630 605.9929 637.1983 670.1838 674.8207 719.1304 733.0897 738.3160 747.0366 755.6820 806.5120 814.1431 823.6262 832.7183 849.0801 863.0417 870.5163 875.9228 885.0061 893.7682 919.8139 949.1402 957.5412 971.6809 972.6748 989.4031 996.2264 1009.5181 1035.0180 1050.2992 1053.0247 1072.3388 1073.8521 1076.1722 1082.2825 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