Gaussian 09 GINC-KIMIK2076 CBGUSER 000118875 EM64L-G09RevD.01 3-Oct-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 392.3695999999997 0 1 AuxInfo=1/0/N:25,26,27,22,23,24,28,11,12,9,10,14,13,16,15,18,19,20,21,17,8,6,5,7,3,4,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:52SSOO1NNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s6;s1s13;s3s14;s1s4s7;s7;s7;s2s18;s2s8s19;s18;s19;s20;s22;s24s25;s23;s8s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31162.inp" -scrdir="/scratch/" chk=000118875.chk nprocshared=4 mem=3GB #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 000118875 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 32 32 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 22 22 23 23 24 24 25 25 26 27 27 28 15 17 20 21 16 45 17 9 10 13 11 12 14 17 18 19 21 28 11 29 30 12 31 32 33 34 35 36 15 37 38 16 39 40 41 42 43 44 20 22 21 23 24 25 46 27 47 26 48 26 49 50 28 51 52 1.8195 1.7989 1.7541 1.7615 1.4343 0.9751 1.2051 1.5005 1.5 1.5014 1.5004 1.4999 1.496 1.4071 1.4476 1.4408 1.3477 1.36 1.5413 1.1127 1.111 1.5426 1.1108 1.1122 1.1105 1.1121 1.1119 1.1113 1.528 1.1124 1.1145 1.5399 1.1126 1.1093 1.1087 1.1106 1.1021 1.1071 1.4046 1.4053 1.4147 1.4042 1.3957 1.3975 1.0911 1.3974 1.0935 1.3982 1.092 1.3994 1.0905 1.0894 1.405 1.089 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 20 16 9 9 10 11 11 12 17 17 18 21 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 9 9 33 6 6 6 10 10 35 5 5 5 15 15 37 6 6 6 16 16 39 1 1 1 13 13 41 3 3 3 14 14 43 1 1 4 7 7 20 7 7 21 2 2 18 2 2 8 18 18 25 19 19 27 20 20 26 22 22 26 24 24 25 23 23 28 8 8 27 1 2 3 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 21 45 10 13 13 12 14 14 18 19 19 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 4 7 7 20 22 22 21 23 23 18 24 24 8 19 19 25 46 46 27 47 47 26 48 48 26 49 49 25 50 50 28 51 51 27 52 52 101.2038 100.3587 110.846 109.5246 111.052 111.1739 109.6848 111.141 111.2048 121.7643 119.4915 117.8015 117.6257 109.2582 112.7613 108.4831 109.6931 109.456 107.1229 109.2333 108.428 112.8342 109.1035 109.5546 107.6118 109.2597 108.393 112.8342 109.2302 109.611 107.4393 109.3032 112.8671 108.2828 109.603 109.0973 107.607 107.1037 109.6236 113.0968 110.149 110.3177 106.5646 107.3422 110.6598 113.9273 108.4311 110.6555 105.7375 110.0328 110.4303 106.6961 111.4625 111.3834 106.6855 109.5719 109.7505 103.1586 112.7239 111.7466 109.4584 122.8564 112.6487 124.4948 120.0313 120.0029 119.9307 120.0414 121.8205 118.1262 121.4511 118.0202 120.5223 115.3814 120.9959 123.5963 119.1078 121.0948 119.7912 118.6459 120.3772 120.958 119.4283 120.5191 120.052 120.7069 119.445 119.8468 120.1602 119.8381 119.9946 119.444 120.2127 120.3424 122.5582 115.8186 121.6231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 15 15 21 21 20 20 45 45 45 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 18 18 19 19 17 17 19 19 17 17 18 18 28 28 21 21 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 7 7 22 22 7 7 20 20 7 7 23 23 7 7 21 21 2 2 18 18 18 18 46 46 19 19 47 47 20 20 48 48 22 22 49 49 23 23 51 51 1 1 1 1 1 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 15 15 15 17 17 20 20 21 21 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 28 13 41 42 4 7 18 24 8 19 14 43 44 11 29 30 11 29 30 12 31 32 12 31 32 15 37 38 15 37 38 9 33 34 9 33 34 10 35 36 10 35 36 16 39 40 16 39 40 1 4 1 4 20 22 20 22 21 23 21 23 2 19 27 52 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 1 41 42 1 41 42 1 41 42 3 43 44 3 43 44 3 43 44 2 24 2 24 25 46 25 46 2 8 2 8 27 47 27 47 26 48 26 48 26 49 26 49 28 51 28 51 25 50 25 50 24 50 24 50 8 52 8 52 77.8012 -45.6633 -161.2327 -5.6481 174.4798 -28.2345 150.8511 -151.9516 29.8541 67.1525 -57.1288 -173.7076 60.5112 -61.7439 179.773 -176.3182 61.4267 -57.0564 -60.4259 -179.2163 61.6836 176.4756 57.6852 -61.4149 86.6256 -153.88 -35.1222 -151.1569 -31.6625 87.0953 60.1514 179.0891 -62.0491 -176.467 -57.5293 61.3325 -60.1081 62.1359 -178.8466 176.5479 -61.2082 57.8094 89.8519 -152.0012 -33.0259 -147.6409 -29.4941 89.4812 5.5681 -174.3015 -163.0748 17.0555 -129.0207 53.1369 39.8062 -138.0362 131.2056 -47.5156 -37.8838 143.3949 -177.6118 0.5299 -0.745 179.3351 -60.136 -178.5522 63.9807 63.9429 -54.4734 -171.9405 -178.7935 62.7903 -54.6768 60.0422 -64.1394 178.2729 178.4113 54.2297 -63.358 -64.0194 171.7989 54.2112 173.6574 -63.4828 55.5469 54.5013 177.3611 -63.6092 -62.8655 59.9942 179.0239 176.3972 -61.0738 62.6979 56.8149 179.3439 -56.8844 -58.7268 63.8022 -172.4261 -2.4346 178.5024 175.4094 -3.6536 -177.9501 2.9583 4.2053 -174.8862 -0.8437 -178.885 177.9242 -0.1171 178.6467 0.2172 -0.0981 -178.5276 -178.5819 1.142 0.5126 -179.7634 -1.6885 178.7309 177.4151 -2.1655 -0.1063 -179.7724 178.3137 -1.3525 2.0285 -178.9435 -177.6968 1.3313 -1.4399 179.5336 178.139 -0.8875 0.548 -179.5368 -179.7864 0.1289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 312 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 52 52 52 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= 25200 NPrTT= 125908 LenC2= 18492 LenP2D= 54718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 5.80D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 52 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00188 0.00296 0.00313 0.00393 0.00491 0.00526 0.00686 0.00722 0.00836 0.01063 0.01185 0.01394 0.01596 0.01691 0.01728 0.01755 0.01841 0.01918 0.01977 0.02042 0.02045 0.02076 0.02087 0.02099 0.02104 0.02117 0.02121 0.02137 0.02182 0.02261 0.02515 0.02766 0.03855 0.03985 0.04443 0.04506 0.04660 0.04936 0.04997 0.05134 0.05214 0.05375 0.05570 0.05650 0.05722 0.05743 0.05958 0.06084 0.07143 0.08457 0.08641 0.08725 0.08861 0.08893 0.08972 0.09030 0.09598 0.10930 0.11552 0.12089 0.12504 0.12648 0.12918 0.13437 0.13912 0.14269 0.15430 0.15480 0.15729 0.15901 0.15994 0.15998 0.16004 0.16012 0.16208 0.17559 0.18202 0.19036 0.19427 0.19875 0.21031 0.21503 0.22012 0.22038 0.22371 0.22750 0.22824 0.23190 0.23633 0.24090 0.24538 0.24814 0.24948 0.25394 0.26930 0.27131 0.27693 0.28223 0.28645 0.29675 0.29886 0.30432 0.31008 0.31700 0.31864 0.32204 0.32291 0.32351 0.32368 0.32369 0.32416 0.32439 0.32486 0.32525 0.32568 0.32605 0.32855 0.33004 0.33025 0.33416 0.33732 0.34066 0.34255 0.34485 0.34586 0.34682 0.34768 0.34868 0.34949 0.35681 0.38003 0.38090 0.39006 0.40994 0.41171 0.41644 0.42895 0.43505 0.44216 0.44864 0.45008 0.45204 0.45985 0.46664 0.49763 0.51480 0.52107 0.53829 0.82739 RFO step: Lambda=-6.92312166D-09. 1 2 0.00083733 0.00000036 0.00000025 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 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 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 3.58184 3.53649 3.46800 3.48249 2.78236 1.87271 2.37460 2.80419 2.80041 2.79544 2.80770 2.80566 2.79606 2.66334 2.73782 2.72847 2.55032 2.57911 2.90321 2.11407 2.08699 2.90728 2.08986 2.11452 2.08756 2.11657 2.11562 2.08971 2.91211 2.08969 2.10747 2.91605 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2.73780 2.72851 2.55031 2.57911 2.90324 2.11406 2.08699 2.90727 2.08986 2.11451 2.08756 2.11656 2.11561 2.08971 2.91206 2.08971 2.10750 2.91606 2.08928 2.12356 2.08023 2.08161 2.09786 2.07988 2.67693 2.67459 2.68713 2.66937 2.66908 2.66469 2.06686 2.66981 2.06327 2.66788 2.06879 2.67373 2.06859 2.06910 2.66823 2.06689 2.06905 1.68647 1.69937 1.89931 1.93032 1.97672 2.00331 1.92567 1.97678 1.97246 2.15770 2.07470 2.04350 2.05810 1.92358 1.93681 1.90774 1.89971 1.91654 1.87891 1.91840 1.90096 1.95231 1.90715 1.89490 1.88951 1.92707 1.90814 1.94027 1.90347 1.89804 1.88606 1.92758 1.94846 1.89634 1.89295 1.90931 1.88856 1.91121 1.90260 1.95978 1.90836 1.90993 1.87111 1.96002 1.89834 1.95367 1.87743 1.90746 1.86278 1.95935 1.85447 1.83864 1.94227 1.94864 1.91543 1.94174 1.93164 1.83381 1.94224 1.91816 1.89260 2.12722 2.00525 2.14968 2.08239 2.10920 2.08951 2.08619 2.14053 2.05609 2.09928 2.08608 2.09772 2.03275 2.09026 2.15993 2.09378 2.08361 2.10562 2.07475 2.09114 2.11682 2.09130 2.08795 2.10385 2.09607 2.08814 2.09889 2.09556 2.08857 2.09877 2.07643 2.10846 2.09825 2.14044 2.02282 2.11992 1.50757 -0.61936 -2.65127 0.00443 3.09854 -0.58303 2.54284 -2.59709 0.56694 1.07143 -1.09742 -3.13689 1.01414 -1.09154 3.12203 -2.99206 1.18544 -0.88418 -1.01600 -3.10492 1.09034 3.00430 0.91538 -1.17254 1.49404 -2.70206 -0.63135 -2.54934 -0.46225 1.60846 1.00352 3.09768 -1.10468 -3.04888 -0.95472 1.12611 -1.00874 1.09884 -3.10298 3.04129 -1.13432 0.94704 1.36717 -2.84008 -0.78611 -2.70981 -0.63387 1.42009 0.13842 -3.05134 -2.86985 0.22358 -2.21354 0.99755 0.79692 -2.27517 2.20431 -0.90721 -0.81264 2.35903 -3.12014 -0.00198 -0.02532 3.11580 -1.00398 -3.10095 1.12924 1.12383 -0.97314 -3.02613 -3.10658 1.07964 -0.97336 1.01266 -1.12772 3.09909 3.09781 0.95743 -1.09894 -1.12796 3.01484 0.95847 -3.02882 -0.95275 1.19411 1.17083 -3.03629 -0.88943 -0.87376 1.20230 -2.93402 3.11388 -1.00646 1.09027 1.02572 -3.09462 -0.99790 -0.99035 1.17249 -3.01397 -0.00338 -3.12914 3.06951 -0.05625 -3.13653 -0.01476 0.07484 -3.08658 0.03352 -3.08391 -3.13671 0.02905 3.08316 -0.02561 -0.02884 -3.13762 -3.12540 0.00286 0.00048 3.12874 -0.03784 3.11763 3.12383 -0.00388 0.00408 -3.12732 3.11236 -0.01905 0.03682 -3.13051 -3.09132 0.02453 -0.01819 -3.13388 3.10944 -0.00626 0.02433 -3.11676 -3.12739 0.01470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003261 0.000837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.055211e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 19 20 22 22 23 23 24 24 25 25 26 27 27 28 15 17 20 21 16 45 17 9 10 13 11 12 14 17 18 19 21 28 11 29 30 12 31 32 33 34 35 36 15 37 38 16 39 40 41 42 43 44 20 22 21 23 24 25 46 27 47 26 48 26 49 50 28 51 52 1.8954 1.8714 1.8352 1.8429 1.4724 0.991 1.2566 1.4839 1.4819 1.4793 1.4858 1.4847 1.4796 1.4094 1.4488 1.4438 1.3496 1.3648 1.5363 1.1187 1.1044 1.5385 1.1059 1.119 1.1047 1.12 1.1195 1.1058 1.541 1.1058 1.1152 1.5431 1.1056 1.1238 1.1008 1.1015 1.1101 1.1006 1.4166 1.4153 1.422 1.4126 1.4124 1.4101 1.0937 1.4128 1.0918 1.4118 1.0948 1.4149 1.0947 1.0949 1.412 1.0937 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 20 16 9 9 10 11 11 12 17 17 18 21 5 5 5 11 11 29 5 5 5 12 12 31 6 6 6 9 9 33 6 6 6 10 10 35 5 5 5 15 15 37 6 6 6 16 16 39 1 1 1 13 13 41 3 3 3 14 14 43 1 1 4 7 7 20 7 7 21 2 2 18 2 2 8 18 18 25 19 19 27 20 20 26 22 22 26 24 24 25 23 23 28 8 8 27 1 2 3 5 5 5 6 6 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 17 21 45 10 13 13 12 14 14 18 19 19 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 4 7 7 20 22 22 21 23 23 18 24 24 8 19 19 25 46 46 27 47 47 26 48 48 26 49 49 25 50 50 28 51 51 27 52 52 96.6272 97.3686 108.826 110.6013 113.2625 114.7822 110.3332 113.2632 113.0143 123.626 118.8707 117.0853 117.9223 110.2123 110.9724 109.3045 108.8444 109.8079 107.6567 109.9208 108.9173 111.8578 109.2725 108.568 108.2586 110.4123 109.327 111.1689 109.063 108.751 108.0623 110.44 111.6389 108.6535 108.4569 109.3975 108.2063 109.5105 109.0094 112.2848 109.3435 109.4296 107.2027 112.3065 108.7654 111.9363 107.5674 109.2878 106.7284 112.2634 106.2481 105.3472 111.2796 111.6557 109.7471 111.2541 110.6764 105.0716 111.283 109.8979 108.4379 121.8824 114.8898 123.1684 119.3118 120.8498 119.7194 119.5285 122.6443 117.8058 120.2782 119.5253 120.1904 116.4703 119.7628 123.7535 119.9657 119.383 120.6414 118.8745 119.8141 121.2839 119.8241 119.6297 120.5418 120.0965 119.6413 120.2574 120.0653 119.6668 120.2514 118.9715 120.8052 120.2207 122.6365 115.9003 121.4632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 15 15 21 21 20 20 45 45 45 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 14 14 14 11 11 11 14 14 14 11 11 11 12 12 12 18 18 19 19 17 17 19 19 17 17 18 18 28 28 21 21 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 7 7 22 22 7 7 20 20 7 7 23 23 7 7 21 21 2 2 18 18 18 18 46 46 19 19 47 47 20 20 48 48 22 22 49 49 23 23 51 1 1 1 1 1 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 15 15 15 17 17 20 20 21 21 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 28 28 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 28 28 28 13 41 42 4 7 18 24 8 19 14 43 44 11 29 30 11 29 30 12 31 32 12 31 32 15 37 38 15 37 38 9 33 34 9 33 34 10 35 36 10 35 36 16 39 40 16 39 40 1 4 1 4 20 22 20 22 21 23 21 23 2 19 27 52 6 33 34 6 33 34 6 33 34 6 35 36 6 35 36 6 35 36 1 41 42 1 41 42 1 41 42 3 43 44 3 43 44 3 43 44 2 24 2 24 25 46 25 46 2 8 2 8 27 47 27 47 26 48 26 48 26 49 26 49 28 51 28 51 25 50 25 50 24 50 24 50 8 52 8 86.3362 -35.5192 -151.9378 0.2765 177.5579 -33.4032 145.6964 -148.7996 32.4829 61.3479 -62.9205 -179.7747 58.1011 -62.5454 178.8703 -171.4305 67.923 -50.6613 -58.2055 -177.8959 62.4788 172.1315 52.4411 -67.1842 85.5986 -154.8143 -36.178 -146.0618 -26.4746 92.1617 57.5037 177.4918 -63.2884 -174.6787 -54.6906 64.5292 -57.7963 62.9562 -177.7897 174.2494 -64.998 54.2561 78.3147 -162.742 -45.0608 -155.2761 -36.3328 81.3484 7.9191 -174.8388 -164.4356 12.8066 -126.8168 57.1599 45.6641 -130.3592 126.2893 -51.9858 -46.5632 135.1617 -178.7735 -0.1125 -1.4477 178.5207 -57.5257 -177.6726 64.6991 64.3893 -55.7575 -173.3859 -177.9928 61.8604 -55.768 58.0152 -64.6183 177.56 177.489 54.8555 -62.9662 -64.6332 172.7333 54.9116 -173.5517 -54.6111 68.3976 67.0667 -173.9928 -50.984 -50.0756 68.8649 -168.1264 178.419 -57.6562 62.4743 58.7749 -177.3002 -57.1697 -56.7346 67.1902 -172.6793 -0.1963 -179.2898 175.8726 -3.2209 -179.7071 -0.8483 4.2857 -176.8555 1.9216 -176.6976 -179.7204 1.6604 176.6544 -1.464 -1.6488 -179.7673 -179.0732 0.165 0.0271 179.2654 -2.1673 178.6265 178.9885 -0.2177 0.2337 -179.1833 178.3234 -1.0936 2.1086 -179.3644 -177.1226 1.4044 -1.0412 -179.5595 178.1601 -0.3582 1.3908 -178.5758 -179.1887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.3695999999997 AuxInfo=1/0/N:25,26,27,22,23,24,28,11,12,9,10,14,13,16,15,18,19,20,21,17,8,6,5,7,3,4,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:52SSOO1NNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s6;s1s13;s3s14;s1s4s7;s7;s7;s2s18;s2s8s19;s18;s19;s20;s22;s24s25;s23;s8s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3166437 0.0554262 0.0490533 -14.01325 -13.99451 -13.99322 -10.03364 -9.97824 -9.97523 -9.96960 -9.95173 -9.94710 -9.93477 -9.93252 -9.92628 -9.92437 -9.92393 -9.92355 -9.92253 -9.91985 -9.91979 -9.91917 -9.91853 -9.91816 -9.91794 -9.91741 -7.71501 -7.70011 -5.73779 -5.73226 -5.72424 -5.72298 -5.71695 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 0.2877 -1.9106 -1.1036 2.2251 -207.2454 -170.5456 -172.8177 17.7962 -14.5286 7.7096 -23.7092 12.9907 10.7185 17.7962 -14.5286 7.7096 -224.5488 -87.1728 104.8908 52.8894 -5.5861 -182.6662 -109.6419 -18.1888 18.7064 -41.5128 -26960.3069 -2000.5297 -2553.3197 1045.2620 -2158.9060 258.4651 -663.5857 -855.4903 -633.4180 -3790.7821 -4390.7263 -705.0545 -148.5664 -210.3591 -37.7033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.3695999999997 AuxInfo=1/0/N:25,26,27,22,23,24,28,11,12,9,10,14,13,16,15,18,19,20,21,17,8,6,5,7,3,4,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:52SSOO1NNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s6;s1s13;s3s14;s1s4s7;s7;s7;s2s18;s2s8s19;s18;s19;s20;s22;s24s25;s23;s8s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2926638 0.0571480 0.0499150 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= 307 309 309 310 311 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 25200 NPrTT= 125908 LenC2= 18581 LenP2D= 54738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.29D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 310 311 311 311 311 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1939.86854508296 -1939.61970828813 0.248836794833 -1940.20313007245 -0.583421784315 -1940.22105592909 -0.017925856639 -1940.36925682750 -0.148200898419 -1940.37985114070 -0.010594313195 -1940.38151449502 -0.001663354316 -1940.38171556225 -0.000201067238 -1940.38173924791 -0.000023685654 -1940.38184280476 -0.000103556856 -1940.38184876211 -0.000005957342 -1940.38184491260 0.000003849505 -1940.38185041795 -0.000005505353 -1940.38185060865 -0.000000190692 -1940.38185061284 -0.000000004193 -1940.38185061327 -0.000000000431 -1940.38185061337 -0.000000000102 -1940.38185061335 0.000000000016 -1940.38185061 18 1.933700833932e+03 -1.019436773631e+04 3.501815942136e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 402653184 MDV= 402410715 LenX= 402410715 LenY= 402291938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13188545e-01 -7.51692296e-01 -4.34206644e-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 16 16 8 8 7 7 7 7 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 -0.011009962 -0.011574775 -0.033801631 -0.021845910 0.030993169 -0.021220697 0.026717245 -0.001256938 0.009561195 0.043035302 0.039987637 0.054018633 -0.003138258 -0.010194413 0.015969783 0.003686173 0.001859621 -0.020911793 -0.011523235 0.003813157 -0.000983191 -0.003167815 0.003959557 0.004094528 0.000715211 0.005294883 -0.010232829 0.003121307 0.003165646 -0.010831492 -0.002022367 -0.003248390 0.012165926 -0.002964366 -0.004408597 0.011099898 0.012443963 0.000983001 -0.003622918 -0.008231251 -0.009293810 0.015083511 0.015632339 0.010958340 0.000871959 0.000445628 -0.007338375 -0.000605688 -0.039093123 -0.029271210 -0.033721787 0.006903134 -0.000061940 0.007277499 0.006549332 -0.006605386 -0.001889733 0.007895734 -0.013047838 -0.000773918 0.006877499 0.000075793 0.018282140 -0.001738852 -0.005297102 0.005440624 0.007829317 -0.006743746 0.000878468 -0.006868431 -0.003529905 -0.007906638 0.004753064 -0.011295985 -0.002473434 -0.005092467 -0.003477634 -0.008043061 -0.001874918 0.005071610 0.009387901 -0.004926316 0.003983986 0.002332580 0.000711785 -0.003227275 0.001291662 0.002439657 -0.002270785 0.000419131 0.000021455 0.002464611 0.001022551 -0.000100489 0.001387434 0.003260982 -0.000795773 -0.002151387 -0.001275819 0.000710226 -0.001631259 -0.003775060 -0.001005668 0.002571873 -0.002587059 -0.001555353 0.002666892 0.000103032 0.002090931 0.004496558 -0.001693788 0.001396269 0.001217343 -0.000695923 -0.004107015 0.001812699 0.003437769 -0.002008787 0.004974180 -0.003350584 -0.002396794 -0.003993270 0.001126518 -0.002715068 -0.003097819 0.005053536 -0.008228236 0.000949998 0.000558713 -0.006594968 0.001629828 -0.005273285 0.002196260 0.009954411 -0.007624968 0.000702567 0.001292074 0.001023508 -0.001946016 -0.000091464 -0.001011426 -0.001713993 0.001605790 0.000432993 0.000862183 -0.002860598 -0.000445759 -0.002201992 -0.001883388 -0.002419784 0.000261571 0.001132988 0.003340870 0.000869270 -0.000449790 -0.000363644 0.054018633 0.010944661 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1940.40589522103 -1940.40592203246 -0.000026811433 -1940.40592145355 0.000000578906 -1940.40592225607 -0.000000802520 -1940.40592233175 -0.000000075681 -1940.40592234545 -0.000000013699 -1940.40592234731 -0.000000001859 -1940.40592234744 -0.000000000133 -1940.40592234743 0.000000000009 -1940.40592235 9 1.932675167977e+03 -1.015107610760e+04 3.480791650199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 402653184 MDV= 402410715 LenX= 402410715 LenY= 402291938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.112894 -88.100014 -18.768997 -18.756807 -14.073796 -14.017985 -13.991873 -13.991750 -10.037952 -9.984767 -9.979238 -9.974195 -9.958987 -9.952396 -9.939448 -9.938160 -9.930030 -9.929316 -9.928404 -9.926851 -9.926727 -9.926409 -9.924593 -9.920960 -9.920675 -9.919535 -9.918452 -9.916303 -7.714093 -7.700985 -5.737093 -5.732450 -5.723906 -5.723325 -5.718824 -5.711123 -0.984233 -0.922177 -0.909061 -0.884058 -0.860119 -0.824300 -0.801755 -0.755066 -0.751101 -0.731161 -0.708680 -0.696586 -0.691463 -0.684459 -0.660167 -0.646485 -0.617908 -0.597166 -0.593146 -0.581201 -0.571251 -0.555726 -0.549671 -0.538653 -0.522606 -0.510345 -0.492501 -0.465263 -0.458436 -0.455359 -0.448840 -0.447982 -0.439261 -0.434713 -0.420145 -0.414811 -0.410293 -0.408628 -0.404874 -0.401798 -0.399550 -0.395547 -0.387755 -0.381385 -0.376456 -0.370941 -0.366518 -0.359948 -0.355332 -0.351236 -0.347777 -0.341284 -0.334132 -0.330921 -0.326768 -0.315119 -0.311043 -0.309089 -0.302507 -0.294069 -0.291886 -0.289645 -0.282592 -0.270892 -0.262711 -0.251596 -0.239515 -0.231638 -0.223253 -0.217406 -0.214856 -0.199921 -0.168416 -0.166797 -0.077943 -0.066844 -0.064200 -0.056875 -0.036749 -0.007970 -0.001038 0.011538 0.021566 0.035953 0.069173 0.072262 0.073632 0.080763 0.090817 0.095509 0.101952 0.104152 0.107927 0.109684 0.119006 0.121009 0.125263 0.126273 0.127696 0.130716 0.133822 0.138359 0.140706 0.142003 0.144637 0.146920 0.153881 0.155104 0.164643 0.168324 0.172018 0.179071 0.181362 0.185662 0.187735 0.190332 0.203063 0.206109 0.208425 0.213038 0.214850 0.217800 0.222058 0.225185 0.229663 0.232986 0.240639 0.242116 0.245746 0.249375 0.252619 0.264419 0.272451 0.278182 0.284382 0.287784 0.290123 0.297596 0.301861 0.308851 0.314853 0.318581 0.321866 0.330529 0.332068 0.336740 0.338944 0.343122 0.346487 0.349494 0.351088 0.354543 0.355898 0.356700 0.360363 0.362594 0.369333 0.371306 0.376587 0.383377 0.390170 0.392880 0.396550 0.397206 0.404857 0.409603 0.411202 0.415413 0.420411 0.427687 0.430460 0.443248 0.449744 0.455156 0.459051 0.461423 0.473311 0.477660 0.485862 0.488862 0.496252 0.502426 0.508053 0.522371 0.539077 0.542148 0.558495 0.562798 0.567098 0.580522 0.585329 0.597775 0.598774 0.609986 0.615348 0.619512 0.638054 0.641974 0.656596 0.667853 0.675532 0.680693 0.684034 0.688301 0.702798 0.718204 0.730709 0.739114 0.758805 0.768480 0.782888 0.790067 0.804036 0.816262 0.825192 0.829374 0.843528 0.855533 0.858723 0.869268 0.877886 0.883209 0.897544 0.902636 0.908440 0.920857 0.925242 0.933035 0.935571 0.946744 0.950309 0.956547 0.966767 0.981439 0.985454 0.994431 0.997435 1.005465 1.019113 1.020329 1.047928 1.066775 1.076434 1.092736 1.103583 1.109546 1.111433 1.118877 1.134628 1.142841 1.151335 1.160829 1.177090 1.190361 1.205419 1.209270 1.222741 1.236513 1.248119 1.271065 1.283843 1.331198 1.348696 1.369156 1.440489 1.460419 1.513100 1.514505 1.525008 1.575211 1.650154 1.685635 5.117407 5.131297 5.145800 5.163490 5.243193 5.283094 7.459293 7.491222 22.272129 22.339492 22.405728 22.469608 22.478923 22.517088 22.529548 22.550187 22.558887 22.565923 22.574650 22.604387 22.620572 22.631091 22.639559 22.647348 22.661534 22.678513 22.707006 22.761482 31.513281 31.525961 31.533580 31.539647 41.479744 41.531676 191.713784 191.759409 121.095873 121.095990 29.116881 29.119264 22.045344 22.045792 22.049228 22.049443 15.957954 15.954407 15.955583 15.955604 15.953945 15.955785 15.954669 15.959589 15.955019 15.954408 15.954790 15.958734 15.956028 15.956086 15.955950 15.957784 15.957836 15.957660 15.957524 15.957364 18.392579 18.392817 17.452921 17.459982 17.453255 17.473004 17.460999 17.471894 2.470720 2.538204 1.980781 1.943000 1.665762 1.810673 1.609925 1.865936 1.707887 1.803819 1.715486 1.703256 1.472670 1.655360 1.883577 1.868043 1.641880 1.641388 1.748101 1.434932 1.627953 1.593746 1.643645 1.470421 1.639311 1.365587 1.292655 1.431945 1.370617 1.280272 1.306254 1.336646 1.437552 1.393238 1.680782 1.165316 1.343618 1.271546 1.393307 1.165237 1.397423 1.320166 1.603551 1.470120 1.322348 1.574612 1.351988 1.476211 1.180556 1.278401 1.221672 1.438112 1.621043 1.300195 1.287333 1.658067 1.694019 1.173161 1.307821 1.593890 1.610843 1.480708 1.382302 1.962883 1.459735 1.271803 2.087561 1.932879 1.950406 2.200385 1.879682 1.813573 1.727449 1.633650 1.680607 1.644583 1.646280 1.501021 2.180602 2.058163 2.194213 2.519525 2.528973 1.516707 1.889516 1.436570 1.753192 1.174289 1.328337 1.428506 1.658571 1.340382 1.358204 1.199676 1.196090 1.380955 1.322935 1.282421 1.292735 1.367432 1.299164 1.596187 1.767693 1.404798 1.431821 1.352475 1.334170 1.628729 1.494197 1.587506 1.571966 1.403761 1.442404 1.376704 1.390722 1.372169 1.204094 1.069654 1.369373 1.263670 1.429850 1.370145 1.394046 1.354782 1.447470 1.382652 1.362133 1.500592 1.458686 1.488604 1.387691 1.434923 1.957667 1.569531 1.715416 1.507307 1.645428 1.652532 1.801087 1.516218 1.659658 1.837966 1.636493 1.591174 1.513752 1.849174 1.686792 1.791169 1.671900 1.651475 2.147782 1.761252 2.048139 1.874758 1.558413 1.633329 1.774264 2.206014 1.984781 1.918140 2.119308 2.230363 1.974687 2.011501 2.209402 2.118786 2.004104 2.036160 2.190537 2.154102 2.061732 2.242437 1.934785 2.083502 2.277136 2.183265 2.697975 2.172067 2.139909 2.228461 2.430957 1.959832 2.291216 2.232489 2.351146 2.453323 2.244633 2.427753 2.111305 2.516505 3.056255 2.491632 2.742426 2.330174 2.164839 2.272409 2.178721 2.393795 2.341994 2.506924 2.269230 2.307492 2.239713 2.324725 2.445345 2.448895 2.412445 2.334244 2.484843 2.459538 2.362921 2.449912 2.657357 2.659276 2.561933 2.570153 2.832690 2.877049 2.648976 2.738027 2.779014 2.742208 2.770376 2.796661 2.937408 2.797273 2.805227 2.881808 2.843734 2.785186 2.698022 2.902792 2.756847 2.962083 3.009912 3.005285 2.899199 2.909265 3.016686 2.850600 2.973358 2.804480 2.871351 2.680130 2.652012 2.669139 2.639069 2.740376 2.824263 2.767682 2.717044 2.735606 2.711960 2.738187 3.041509 2.753277 2.640167 3.015629 2.778370 2.691608 2.831454 2.936737 3.283216 2.949805 3.290437 3.407928 3.065564 4.121629 4.076848 4.040322 4.461776 5.076083 13.839486 13.878097 13.876416 13.844804 13.871681 13.872024 29.775227 29.816823 57.406261 57.406513 57.397904 57.403503 57.406877 57.408135 57.407402 57.407921 57.404803 57.402224 57.413257 57.376350 57.393879 57.386254 57.395608 57.382447 57.399478 57.390016 57.386244 57.384281 80.069324 80.070998 80.073064 80.072295 105.852136 105.844841 495.279125 495.340765 1.932675167977D+03 PT44107.200S Tue Oct 3 12:09:11 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 0.74105 1.22733 0.97799 1.00703 1.08021 0.82861 1.79314 1.80586 1.79774 0.21135 0.20946 0.21076 0.63664 0.79741 0.69324 0.42480 0.78915 0.56001 0.74104 1.22734 0.97789 1.00643 1.08752 0.84006 1.80739 1.79640 1.79368 0.20878 0.21069 0.21099 0.82445 0.68188 0.64763 0.76922 0.44024 0.35009 1.13229 0.85956 0.94373 0.89080 1.04738 1.16038 1.25456 0.32097 0.35498 0.46520 1.13242 0.85924 0.97035 0.83617 1.21203 1.06884 1.13849 0.33094 0.33070 0.28041 1.15953 0.83073 0.83936 0.78272 0.89488 0.91925 1.15718 0.08618 0.07668 0.35099 1.15953 0.83075 0.83927 0.78036 0.89468 0.91924 1.15952 0.07387 0.06867 0.36527 1.15912 0.83105 0.80854 0.77522 0.95396 1.09691 1.05132 0.09034 0.32712 0.22361 1.15972 0.83035 0.88691 0.73871 1.06500 0.92539 0.94641 0.26648 0.21184 -0.07609 1.17434 0.81415 0.73182 0.63868 0.89410 0.85218 0.88094 0.09219 0.12506 0.16516 1.17435 0.81416 0.73249 0.63247 0.84649 0.84046 0.93653 0.07131 0.12921 0.20247 1.17435 0.81415 0.73211 0.63557 0.84772 0.84302 0.93501 0.06008 0.12861 0.20865 1.17436 0.81415 0.73275 0.63258 0.89326 0.84739 0.88220 0.12084 0.11364 0.16849 1.17437 0.81418 0.73434 0.61882 0.78988 0.90851 0.92453 0.03379 0.12725 0.17328 1.17437 0.81417 0.73803 0.61728 0.80181 0.93043 0.89538 0.08579 0.17700 0.11548 1.17432 0.81409 0.72315 0.78289 0.79063 0.93470 0.93596 0.09749 0.21621 0.23137 1.17443 0.81419 0.75069 0.58303 0.71904 0.94744 0.91784 0.06149 0.24485 0.12456 1.17444 0.81409 0.78568 0.40207 0.85910 0.80128 0.88127 0.12463 0.17670 0.12974 1.17431 0.81396 0.75699 0.32080 0.87195 0.89748 0.82455 -0.04825 -0.15692 0.05991 1.17432 0.81404 0.75885 0.30303 0.87256 0.83076 0.88885 -0.05554 0.08407 -0.14885 1.17429 0.81382 0.74197 0.67334 0.90281 0.85477 0.88354 0.14982 0.01987 0.17230 1.17428 0.81395 0.74597 0.64861 0.89244 0.85204 0.86989 0.23506 0.24629 0.05861 1.17435 0.81400 0.75604 0.51429 0.88823 0.88529 0.85585 0.21019 0.04400 0.16964 1.17438 0.81405 0.76113 0.50860 0.90802 0.81804 0.89442 0.16833 0.16789 0.02222 1.17434 0.81403 0.75313 0.53059 0.89057 0.89637 0.84680 0.18712 0.04799 0.12635 1.17437 0.81415 0.75525 0.51762 0.86460 0.92088 0.84083 0.05987 0.16385 0.11651 1.17439 0.81414 0.75684 0.52179 0.87052 0.89790 0.85046 0.09930 0.06257 0.19052 1.17436 0.81413 0.75571 0.51493 0.87326 0.82106 0.93737 0.01635 0.12531 0.13786 1.17441 0.81416 0.76817 0.50512 0.88584 0.83414 0.86707 0.17768 0.20044 0.14844 0.51117 0.28470 0.51439 0.28187 0.51420 0.28154 0.51199 0.29300 0.51495 0.28522 0.51200 0.29054 0.51242 0.29417 0.51383 0.27828 0.51240 0.27068 0.51077 0.24079 0.51108 0.26429 0.51596 0.30017 0.50569 0.21287 0.50274 0.21301 0.52082 0.28623 0.51392 0.25402 0.49810 0.17028 0.51414 0.19957 0.50924 0.20450 0.51471 0.22724 0.51734 0.24514 0.51755 0.24263 0.51498 0.24803 0.51506 0.23573 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6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 0.74109 1.22728 0.97876 1.00683 1.08405 0.85543 1.79232 1.80583 1.79610 0.21181 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0.52678 0.86634 0.93394 0.80829 0.03640 0.15007 0.15579 1.17442 0.81416 0.75696 0.53241 0.88060 0.90679 0.81459 0.10653 0.04580 0.20347 1.17439 0.81415 0.75620 0.52073 0.85534 0.83324 0.92900 0.06173 0.08505 0.13623 1.17443 0.81418 0.76917 0.50533 0.85808 0.85914 0.86305 0.17958 0.19298 0.14744 0.50979 0.29647 0.51510 0.26158 0.51579 0.27966 0.50997 0.30228 0.51697 0.28341 0.50923 0.30165 0.50975 0.30365 0.51558 0.27634 0.51528 0.27286 0.51187 0.26252 0.51413 0.26141 0.51075 0.32161 0.50590 0.19546 0.50879 0.21895 0.51730 0.29333 0.51583 0.25084 0.49098 0.17804 0.51270 0.21599 0.51054 0.20955 0.51299 0.23173 0.51473 0.24914 0.51462 0.24829 0.51238 0.25206 0.51524 0.23442 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 S S O O N N N N 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 0.171860 0.311233 -0.439770 -0.208447 -0.086247 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-15.3082773,9.1239976,6.1842797,12.1949458,-11.8573224,6.784386 C01 [X(C20H24N4O2S2)] -0.1994038 -1.0212985 -0.2711745 @ 0.000007559 -0.000003830 -0.000006790 -0.000004744 0.000010982 0.000005523 0.000006921 -0.000004494 -0.000009290 0.000004238 0.000005088 0.000006430 -0.000011217 0.000005525 -0.000012903 0.000006373 0.000002229 0.000002917 0.000008160 -0.000001002 -0.000006220 -0.000005040 -0.000001482 0.000003768 -0.000006510 0.000002179 0.000002145 -0.000001803 -0.000010454 -0.000004138 0.000003747 0.000009953 0.000002264 -0.000002638 0.000004816 -0.000012258 -0.000002879 0.000001634 -0.000002518 0.000009221 0.000001933 -0.000014604 -0.000003056 0.000006677 0.000010856 -0.000005389 -0.000004272 -0.000005021 -0.000008642 -0.000009432 0.000002761 -0.000000969 0.000005134 0.000003809 -0.000004038 0.000001068 -0.000001600 0.000000210 -0.000003846 0.000004701 0.000000456 -0.000003080 0.000016686 0.000000419 -0.000005275 -0.000002887 0.000003176 -0.000003040 0.000010742 -0.000008773 0.000013738 0.000001329 0.000000880 -0.000000864 -0.000000155 0.000002323 0.000000884 0.000000679 0.000004492 -0.000007461 0.000010776 0.000003161 -0.000006230 0.000003953 0.000000695 0.000001469 -0.000009520 -0.000000195 -0.000005850 0.000003567 0.000001104 0.000002502 -0.000008580 -0.000000469 0.000003577 -0.000007151 -0.000001468 -0.000001554 0.000001993 0.000000546 -0.000003384 0.000002047 -0.000000992 0.000002630 0.000002324 0.000000641 0.000000082 -0.000006212 0.000002788 -0.000000131 -0.000011833 -0.000003315 0.000003189 -0.000001060 0.000002670 -0.000000802 -0.000005965 -0.000002364 0.000000690 0.000002483 0.000004466 0.000006278 -0.000001463 -0.000002525 0.000001682 0.000004655 0.000004144 -0.000000472 -0.000002185 0.000002383 -0.000001083 -0.000000072 -0.000005426 -0.000003946 0.000004881 0.000000509 0.000000718 0.000001323 0.000000786 -0.000006517 0.000002276 -0.000001459 0.000002468 0.000006168 -0.000000287 0.000002661 -0.000003934 -0.000002819 0.000002791 -0.000001144 0.000003275 -0.000006448 0.000006745 0.000001670 -0.000007628 0.000009702 392.3695999999997 AuxInfo=1/0/N:25,26,27,22,23,24,28,11,12,9,10,14,13,16,15,18,19,20,21,17,8,6,5,7,3,4,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:52SSOO1NNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s6;s1s13;s3s14;s1s4s7;s7;s7;s2s18;s2s8s19;s18;s19;s20;s22;s24s25;s23;s8s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000118875 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H24N4O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.3695999999997 0 1 AuxInfo=1/0/N:25,26,27,22,23,24,28,11,12,9,10,14,13,16,15,18,19,20,21,17,8,6,5,7,3,4,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:52SSOO1NNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s6;s1s13;s3s14;s1s4s7;s7;s7;s2s18;s2s8s19;s18;s19;s20;s22;s24s25;s23;s8s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9538.inp" -scrdir="/scratch/" chk=000118875-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 000118875 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 32 32 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000053 0.070339 0.023908 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.694325e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2797.2033888081 344 792 344 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H24N4O2S2 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 0 392.3695999999997 AuxInfo=1/0/N:25,26,27,22,23,24,28,11,12,9,10,14,13,16,15,18,19,20,21,17,8,6,5,7,3,4,1,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,16.3,17.3,18.3,19.3,20.3,21.2,26.1/rA:52SSOO1NNNN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s5;s6s9;s6s10;s5;s6;s1s13;s3s14;s1s4s7;s7;s7;s2s18;s2s8s19;s18;s19;s20;s22;s24s25;s23;s8s27;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s3;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2926638 0.0571480 0.0499150 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= 25200 NPrTT= 125908 LenC2= 18581 LenP2D= 54738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.29D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 311 311 311 311 311 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1939.90022511521 -1938.85048822620 1.049736889007 -1939.80662393663 -0.956135710429 -1940.35619874045 -0.549574803816 -1940.37070263452 -0.014503894069 -1940.40287949469 -0.032176860172 -1940.40520798696 -0.002328492267 -1940.40592025306 -0.000712266108 -1940.40605463987 -0.000134386804 -1940.40608069911 -0.000026059247 -1940.40608605303 -0.000005353916 -1940.40593327541 0.000152777617 -1940.40593975869 -0.000006483278 -1940.40593839008 0.000001368613 -1940.40594011315 -0.000001723066 -1940.40594015946 -0.000000046318 -1940.40594016169 -0.000000002227 -1940.40594016200 -0.000000000312 -1940.40594016210 -0.000000000102 -1940.40594016219 -0.000000000084 -1940.40594016 20 1.932675043577e+03 -1.015107605800e+04 3.480791685453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 939524096 MDV= 939281059 LenX= 939281059 LenY= 939162282 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523228 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= 610000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.57D-14 1.00D-09 XBig12= 6.24D+02 7.13D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.57D-14 1.00D-09 XBig12= 2.25D+02 2.04D+00. 156 vectors produced by pass 2 Test12= 2.57D-14 1.00D-09 XBig12= 9.90D-01 7.88D-02. 156 vectors produced by pass 3 Test12= 2.57D-14 1.00D-09 XBig12= 7.76D-04 2.70D-03. 107 vectors produced by pass 4 Test12= 2.57D-14 1.00D-09 XBig12= 1.61D-07 3.03D-05. 17 vectors produced by pass 5 Test12= 2.57D-14 1.00D-09 XBig12= 1.84D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 2.57D-14 1.00D-09 XBig12= 3.57D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 751 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.975 10.936 330.342 18.589 -3.248 192.370 563.664 29.793 630.757 78.591 -7.886 377.669 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8859.500S Tue Oct 3 12:46:21 2017 -88.11291 -88.09999 -18.76900 -18.75681 -14.07379 -14.01798 -13.99187 -13.99175 -10.03794 -9.98477 -9.97925 -9.97420 -9.95900 -9.95240 -9.93945 -9.93816 -9.93003 -9.92933 -9.92841 -9.92684 -9.92671 -9.92641 -9.92460 -9.92097 -9.92067 -9.91953 -9.91845 -9.91630 -7.71411 -7.70096 -5.73711 -5.73246 -5.72388 -5.72334 -5.71880 -5.71110 -0.98423 -0.92217 -0.90906 -0.88406 -0.86012 -0.82430 -0.80176 -0.75507 -0.75111 -0.73115 -0.70868 -0.69659 -0.69146 -0.68446 -0.66017 -0.64649 -0.61791 -0.59717 -0.59315 -0.58120 -0.57125 -0.55573 -0.54967 -0.53865 -0.52261 -0.51035 -0.49250 -0.46527 -0.45844 -0.45536 -0.44884 -0.44798 -0.43926 -0.43472 -0.42014 -0.41481 -0.41030 -0.40863 -0.40487 -0.40180 -0.39955 -0.39555 -0.38775 -0.38139 -0.37646 -0.37094 -0.36652 -0.35994 -0.35533 -0.35123 -0.34777 -0.34129 -0.33414 -0.33091 -0.32676 -0.31512 -0.31104 -0.30909 -0.30250 -0.29407 -0.29189 -0.28964 -0.28260 -0.27089 -0.26272 -0.25160 -0.23951 -0.23163 -0.22325 -0.21741 -0.21485 -0.19993 -0.16841 -0.16679 -0.07795 -0.06685 -0.06420 -0.05688 -0.03674 -0.00797 -0.00102 0.01155 0.02156 0.03595 0.06917 0.07226 0.07364 0.08076 0.09082 0.09551 0.10195 0.10415 0.10792 0.10968 0.11900 0.12102 0.12526 0.12627 0.12770 0.13071 0.13382 0.13835 0.14070 0.14200 0.14464 0.14692 0.15388 0.15510 0.16464 0.16832 0.17202 0.17907 0.18136 0.18566 0.18773 0.19032 0.20305 0.20611 0.20841 0.21302 0.21484 0.21780 0.22205 0.22518 0.22966 0.23299 0.24063 0.24211 0.24574 0.24938 0.25262 0.26440 0.27243 0.27817 0.28439 0.28779 0.29017 0.29765 0.30184 0.30884 0.31486 0.31859 0.32181 0.33053 0.33207 0.33673 0.33893 0.34314 0.34649 0.34949 0.35109 0.35455 0.35590 0.35668 0.36035 0.36258 0.36934 0.37130 0.37658 0.38337 0.39016 0.39288 0.39656 0.39720 0.40487 0.40961 0.41118 0.41542 0.42043 0.42769 0.43050 0.44330 0.44973 0.45516 0.45905 0.46139 0.47331 0.47767 0.48586 0.48886 0.49623 0.50242 0.50811 0.52244 0.53910 0.54216 0.55850 0.56281 0.56709 0.58051 0.58533 0.59778 0.59877 0.61000 0.61535 0.61953 0.63803 0.64201 0.65658 0.66783 0.67553 0.68066 0.68402 0.68828 0.70278 0.71817 0.73072 0.73907 0.75882 0.76848 0.78286 0.79006 0.80405 0.81627 0.82520 0.82938 0.84354 0.85553 0.85870 0.86928 0.87789 0.88321 0.89750 0.90262 0.90844 0.92086 0.92525 0.93303 0.93558 0.94675 0.95030 0.95655 0.96677 0.98144 0.98542 0.99443 0.99743 1.00550 1.01910 1.02034 1.04796 1.06677 1.07643 1.09273 1.10357 1.10954 1.11141 1.11887 1.13463 1.14284 1.15134 1.16083 1.17705 1.19036 1.20543 1.20928 1.22277 1.23651 1.24813 1.27107 1.28384 1.33121 1.34870 1.36917 1.44051 1.46041 1.51309 1.51456 1.52502 1.57520 1.65016 1.68567 5.11741 5.13128 5.14581 5.16350 5.24315 5.28310 7.45931 7.49122 22.27212 22.33949 22.40574 22.46961 22.47892 22.51709 22.52954 22.55019 22.55888 22.56592 22.57465 22.60439 22.62056 22.63109 22.63955 22.64735 22.66152 22.67851 22.70700 22.76147 31.51328 31.52596 31.53358 31.53965 41.47974 41.53168 191.71381 191.75940 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 S S O O N N N N 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 0.171859 0.311113 -0.439746 -0.208475 -0.086276 -0.084353 -0.300498 0.046680 -0.377175 -0.377005 -0.366944 -0.368082 -0.280973 -0.342907 -0.679077 -0.325731 -0.115557 0.451763 0.482453 -0.358193 -0.501124 -0.299428 -0.225589 -0.252343 -0.221897 -0.235710 -0.166138 -0.363311 0.193728 0.223318 0.204591 0.187752 0.199645 0.189133 0.186598 0.208049 0.211839 0.225559 0.224530 0.167689 0.298648 0.272234 0.189375 0.233331 0.330987 0.271358 0.279898 0.255283 0.236134 0.237099 0.235575 0.250313 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S O O N N N N C C C C C C C C C C C C C C C C C C C C 0.171859 0.311113 -0.108759 -0.208475 -0.086276 -0.084353 -0.300498 0.046680 0.039871 0.015338 0.021834 0.026565 0.156424 0.049312 -0.108195 0.096975 -0.115557 0.451763 0.482453 -0.358193 -0.501124 -0.028069 0.054309 0.002940 0.014237 0.001388 0.069437 -0.112998 0.00000 -2.38171580e-01 -8.74286481e-01 5.79018286e-01 3.60975499e+02 1.09364922e+01 3.30341505e+02 1.85885497e+01 -3.24806266e+00 1.92370090e+02 -3.4089 -0.0013 0.0011 0.0017 3.2692 6.4516 11.6957 15.5989 33.5275 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1687 15.3667 32.7746 37.0225 48.7455 57.6640 61.3612 63.2390 71.6442 86.0740 100.9004 111.9361 138.5558 153.8150 176.0503 203.0831 223.4483 231.4999 248.6454 261.2762 274.6620 282.0881 311.0754 318.6423 330.6620 341.8256 347.0195 359.3005 376.2295 387.7432 395.7329 409.8898 423.8835 447.1304 456.3026 484.3762 487.6206 504.3425 519.1418 528.6869 542.2147 605.8640 618.3426 624.8971 651.5672 674.4590 675.0126 703.8618 722.3947 741.1466 743.8959 760.5485 763.4193 789.9258 793.0079 803.8113 821.7720 845.0804 861.9718 922.7186 923.9184 934.2655 945.1998 958.8587 972.8879 984.7151 1002.7359 1012.5373 1013.8046 1026.4409 1037.7273 1041.9986 1045.3061 1052.4930 1054.0862 1054.9097 1074.1542 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