Gaussian 09 GINC-KIMIK2035 CBGUSER 000208846 EM64L-G09RevD.01 12-Nov-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 326.3064999999998 0 1 AuxInfo=1/0/N:11,12,7,8,24,25,20,22,21,23,16,18,17,19,4,5,6,9,14,15,10,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:54S1ONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s2s6;;s7;s8;s1s2s10;s10;s10;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26773.inp" -scrdir="/scratch/" chk=000208846.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 000208846 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 9 13 4 5 6 7 26 27 8 28 29 9 30 31 11 32 33 12 34 35 36 37 13 14 15 38 39 40 41 42 43 44 16 18 17 19 20 45 21 46 22 47 23 48 24 49 25 50 24 51 25 52 53 54 1.6297 1.4714 1.3342 1.4989 1.4996 1.4946 1.5388 1.1104 1.1138 1.5396 1.1105 1.1123 1.5364 1.1125 1.1108 1.5257 1.1083 1.1089 1.5251 1.1083 1.1088 1.1007 1.1012 1.5079 1.5193 1.5182 1.1303 1.0959 1.0958 1.0967 1.0962 1.0959 1.0965 1.4023 1.4029 1.4042 1.4018 1.3973 1.0898 1.3968 1.0889 1.3979 1.0875 1.3981 1.0911 1.3987 1.0888 1.3989 1.0893 1.398 1.0885 1.3978 1.0895 1.0878 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 3 3 3 7 7 26 3 3 3 8 8 28 3 3 3 9 9 30 4 4 4 11 11 32 5 5 5 12 12 34 2 2 2 6 6 36 13 13 13 14 14 15 7 7 7 39 39 40 8 8 8 42 42 43 1 1 2 10 10 16 10 10 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 5 6 6 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 6 36 37 36 37 37 14 15 38 15 38 38 39 40 41 40 41 41 42 43 44 43 44 44 2 10 10 16 18 18 17 19 19 20 45 45 21 46 46 22 47 47 23 48 48 24 49 49 25 50 50 24 51 51 25 52 52 22 53 53 23 54 54 123.4551 111.9721 112.1442 111.6862 109.5244 112.9497 108.2735 110.4005 109.1751 106.3958 109.0824 112.9236 108.7725 110.3545 109.0603 106.5511 105.5836 113.149 113.5951 109.4401 109.8793 105.2003 111.1958 110.5665 109.4694 109.8066 110.1819 105.467 111.2021 110.1256 109.406 110.1575 110.3729 105.4182 102.8625 111.8454 105.8914 111.9267 113.118 110.7999 110.7396 112.663 106.999 110.6647 107.6725 107.8655 111.815 111.8386 110.7806 107.5198 107.3205 107.3308 111.789 111.8705 111.0012 107.4637 107.1846 107.2809 112.3654 125.7825 121.831 121.1755 118.9846 119.8387 118.553 121.7636 119.6828 119.9008 120.2159 119.8806 120.0515 120.2132 119.7306 119.9461 120.5433 119.5074 119.9678 120.6029 119.4281 120.2867 119.7353 119.9773 120.222 119.8023 119.9756 120.2164 119.779 120.0041 120.3222 119.6611 120.0164 119.8111 120.0787 120.1096 119.7504 120.093 120.1559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 9 9 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 14 14 15 15 38 38 13 13 15 15 38 38 13 13 14 14 38 38 10 10 18 18 10 10 16 16 10 10 19 19 10 10 17 17 14 14 45 45 15 15 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 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 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 6 36 37 1 10 7 26 27 7 26 27 8 28 29 8 28 29 9 30 31 9 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 2 36 37 2 36 37 2 36 37 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 1 2 1 2 1 2 16 18 16 18 16 18 17 19 17 19 17 19 20 45 20 45 22 47 22 47 21 46 21 46 23 48 23 48 24 49 24 49 25 50 25 50 24 51 24 51 25 52 25 52 22 53 22 53 23 54 23 54 20 53 20 53 21 54 21 54 -147.8012 -27.5226 93.2687 179.1469 -2.4335 -159.6028 76.9075 -40.6498 73.9282 -49.5615 -167.1188 76.5907 -46.4961 -164.5574 -156.6922 80.2211 -37.8403 -117.6089 2.0621 121.9242 115.7675 -124.5615 -4.6994 175.0811 -62.6649 53.1049 -59.9402 62.3139 178.0836 56.6869 178.9409 -65.2893 176.9081 -60.6928 54.7303 -58.4852 63.9139 179.337 58.2359 -179.365 -63.9419 175.8873 55.6647 -70.3552 53.7983 -66.4242 167.5559 -61.2436 178.5339 52.5139 -61.3657 59.2806 178.9718 175.9412 -63.4125 56.2787 60.1957 -179.158 -59.4668 -60.53 60.0483 179.8476 177.0895 -62.3323 57.467 61.0858 -178.3359 -58.5366 14.479 -163.7195 -110.0648 71.7368 131.5569 -46.6416 -78.9366 101.4683 46.7363 -132.8589 164.4004 -15.1947 -152.2308 28.0681 83.1844 -96.5167 -34.3615 145.9374 -179.5785 1.0138 0.0132 -179.3945 179.5747 -1.08 -0.0259 179.3193 179.802 -0.9855 -0.4906 178.722 -179.6865 0.7128 0.6157 -178.985 0.077 -179.6274 179.4866 -0.2177 -0.0056 179.859 -179.2219 0.6427 -0.0514 179.7112 -179.4035 0.3591 -0.2466 179.9313 179.3588 -0.4633 -0.154 -179.8754 179.5496 -0.1718 0.3766 -179.9337 -179.4878 0.202 0.1412 179.8624 -179.621 0.1003 -0.2506 -179.9401 179.5709 -0.1187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 324 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= 22578 NPrTT= 112239 LenC2= 19088 LenP2D= 57746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.59D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00180 0.00264 0.00271 0.00325 0.00382 0.00431 0.00447 0.00486 0.00514 0.00830 0.01033 0.01427 0.01451 0.01640 0.02002 0.02061 0.02083 0.02086 0.02097 0.02105 0.02106 0.02111 0.02112 0.02115 0.02116 0.02117 0.02118 0.02120 0.02132 0.02136 0.02601 0.03562 0.03568 0.04127 0.04333 0.04451 0.04641 0.04757 0.04832 0.04999 0.05377 0.05391 0.05494 0.05527 0.05532 0.05543 0.05552 0.05777 0.06020 0.06419 0.07028 0.08234 0.08311 0.08829 0.09428 0.09485 0.11054 0.12010 0.12138 0.12498 0.12902 0.13096 0.13511 0.15836 0.15939 0.15992 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16011 0.16015 0.16025 0.16086 0.18575 0.19475 0.20468 0.20724 0.20936 0.21852 0.21975 0.21995 0.22003 0.22004 0.22023 0.22528 0.23360 0.23385 0.23621 0.23889 0.24643 0.25178 0.25454 0.26623 0.28668 0.28719 0.29131 0.29841 0.29859 0.30175 0.30732 0.31018 0.31554 0.32069 0.32315 0.32339 0.32409 0.32532 0.32668 0.32710 0.32733 0.32805 0.32910 0.33440 0.33514 0.33853 0.34045 0.34087 0.34103 0.34140 0.34150 0.34167 0.34322 0.34736 0.34839 0.34875 0.34902 0.34926 0.34956 0.35001 0.35028 0.35062 0.35085 0.36390 0.38865 0.41616 0.41635 0.41749 0.41979 0.44963 0.45253 0.45517 0.45639 0.45719 0.45952 0.46039 0.46106 0.46667 0.54448 0.60111 RFO step: Lambda=-2.62872264D-08. 1 2 3 0.00196852 0.00000119 0.00000000 0.00000048 0.00000001 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 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2.09113 2.09129 2.08800 2.09106 2.09094 2.08802 2.67490 2.67795 2.68168 2.67771 2.66817 2.06871 2.66739 2.07336 2.66892 2.07450 2.67229 2.07134 2.67197 2.07090 2.67412 2.07081 2.67159 2.07092 2.67046 2.07089 2.07085 2.07062 2.14646 1.99770 1.99390 2.01201 1.98036 1.94298 1.88431 1.90166 1.88989 1.85999 1.97990 1.94807 1.88345 1.90330 1.88645 1.85757 1.91125 1.94470 1.94651 1.90012 1.90027 1.85955 1.95639 1.92170 1.89252 1.90344 1.92546 1.86202 1.95463 1.91916 1.89198 1.90913 1.92833 1.85812 1.85343 1.92997 1.89547 1.93108 1.93105 1.92155 1.97129 1.93443 1.86231 1.97489 1.85033 1.86139 1.94137 1.94153 1.93704 1.87927 1.88178 1.88014 1.94080 1.94103 1.94051 1.87847 1.87976 1.88041 2.05571 2.18541 2.04135 2.13102 2.07652 2.07564 2.07373 2.13485 2.07435 2.10224 2.08965 2.09129 2.10749 2.08521 2.09044 2.10776 2.08736 2.08800 2.10223 2.08846 2.09249 2.10032 2.08937 2.09349 2.09597 2.09127 2.09594 2.09389 2.09307 2.09622 2.10078 2.08746 2.09495 2.08648 2.09874 2.09797 2.08553 2.09836 2.09930 -2.88293 -0.78719 1.32303 -3.09898 0.08117 -2.72449 1.40597 -0.62979 1.18505 -0.96769 -3.00345 1.32457 -0.83397 -2.86913 -2.59310 1.53155 -0.50361 -1.93681 0.16633 2.24189 1.97917 -2.20087 -0.12532 3.10527 -1.05573 0.97546 -1.00270 1.11949 -3.13251 1.01375 3.13594 -1.11606 -3.13498 -1.00851 1.01629 -0.95218 1.17428 -3.08409 1.06043 -3.09629 -1.07148 -3.09770 1.09047 -1.04399 1.05541 -1.03961 3.10913 -0.96530 -3.06032 1.08841 -1.06078 1.03416 3.12730 3.08978 -1.09846 0.99467 1.05012 -3.13812 -1.04498 -1.03982 1.05339 -3.13432 3.11116 -1.07881 1.01666 1.07119 -3.11878 -1.02331 0.44131 -2.74203 -1.79563 1.30421 2.46754 -0.71581 -1.60989 1.52741 0.60580 -2.54009 2.63995 -0.50594 -2.63238 0.53401 1.41582 -1.70099 -0.61179 2.55459 3.13028 -0.01182 -0.00702 3.13407 -3.12876 0.00094 0.00867 3.13837 -3.11995 0.01190 -0.00228 3.12958 3.12068 -0.02266 0.00389 -3.13945 0.00135 -3.13784 -3.13974 0.00425 -0.00119 3.14029 -3.13302 0.00846 -0.00461 3.13767 -3.13431 0.00797 -0.00206 3.14058 3.14129 0.00074 0.00281 -3.14079 -3.14119 -0.00160 0.00306 -3.13983 -3.13842 0.00187 -0.00119 -3.14078 3.13971 0.00013 -0.00145 3.14144 3.13909 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.008275 0.001969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.005971e-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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 13 9 13 4 5 6 7 26 27 8 28 29 9 30 31 11 32 33 12 34 35 36 37 13 14 15 38 39 40 41 42 43 44 16 18 17 19 20 45 21 46 22 47 23 48 24 49 25 50 24 51 25 52 53 54 1.6862 1.5018 1.3848 1.4829 1.4847 1.4814 1.5442 1.1209 1.1061 1.5452 1.1201 1.1069 1.5369 1.1086 1.1072 1.5437 1.1082 1.1071 1.5444 1.1076 1.1067 1.1025 1.106 1.5415 1.5352 1.5441 1.1102 1.1066 1.1067 1.1049 1.1065 1.1065 1.1049 1.4155 1.4171 1.4191 1.417 1.4119 1.0947 1.4115 1.0972 1.4123 1.0978 1.4141 1.0961 1.414 1.0959 1.4151 1.0958 1.4137 1.0959 1.4132 1.0959 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 4 4 5 3 3 3 7 7 26 3 3 3 8 8 28 3 3 3 9 9 30 4 4 4 11 11 32 5 5 5 12 12 34 2 2 2 6 6 36 13 13 13 14 14 15 7 7 7 39 39 40 8 8 8 42 42 43 1 1 2 10 10 16 10 10 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 5 6 6 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 6 36 37 36 37 37 14 15 38 15 38 38 39 40 41 40 41 41 42 43 44 43 44 44 2 10 10 16 18 18 17 19 19 20 45 45 21 46 46 22 47 47 23 48 48 24 49 49 25 50 50 24 51 51 25 52 52 22 53 53 23 54 54 122.9905 114.4734 114.248 115.2783 113.4581 111.3294 107.9658 108.9587 108.2831 106.5684 113.4411 111.6159 107.9141 109.0516 108.0866 106.4275 109.5029 111.4114 111.5378 108.8682 108.8828 106.5443 112.0968 110.1042 108.429 109.0599 110.3237 106.6829 111.9954 109.9576 108.4034 109.3836 110.4847 106.4617 106.2054 110.5809 108.6006 110.6359 110.6355 110.0981 112.9534 110.8309 106.7019 113.1458 106.0178 106.6528 111.2323 111.2388 110.9859 107.6745 107.8181 107.7246 111.2007 111.2116 111.1826 107.6283 107.7025 107.74 117.7858 125.213 116.96 122.0967 118.9787 118.9242 118.8184 122.3158 118.8508 120.4505 119.7264 119.8232 120.7507 119.4748 119.7722 120.7666 119.5969 119.6331 120.4493 119.6591 119.8916 120.3395 119.7122 119.9481 120.0904 119.8212 120.0884 119.971 119.9244 120.1046 120.3663 119.6034 120.0303 119.5465 120.2485 120.2049 119.4921 120.2274 120.2805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 9 9 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 14 14 15 15 38 38 13 13 15 15 38 38 13 13 14 14 38 38 10 10 18 18 10 10 16 16 10 10 19 19 10 10 17 17 14 14 45 45 15 15 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 13 13 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 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 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 6 36 37 1 10 7 26 27 7 26 27 8 28 29 8 28 29 9 30 31 9 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 2 36 37 2 36 37 2 36 37 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 1 2 1 2 1 2 16 18 16 18 16 18 17 19 17 19 17 19 20 45 20 45 22 47 22 47 21 46 21 46 23 48 23 48 24 49 24 49 25 50 25 50 24 51 24 51 25 52 25 52 22 53 22 53 23 54 23 54 20 53 20 53 21 54 21 -165.1869 -45.11 75.7978 -177.5358 4.6748 -156.0302 80.6274 -36.0159 67.9498 -55.3926 -172.036 75.8956 -47.7811 -164.3828 -148.5467 87.7767 -28.8251 -111.0644 9.4259 128.3458 113.278 -126.2318 -7.3118 177.9481 -60.4564 55.9154 -57.4194 64.176 -179.4522 58.1143 179.7098 -63.9184 -179.5929 -57.7565 58.2549 -54.5268 67.3096 -176.6789 60.7839 -177.3797 -61.3683 -177.4604 62.4984 -59.7899 60.5127 -59.5285 178.1832 -55.2687 -175.3099 62.4019 -60.7901 59.24 179.1681 177.0175 -62.9523 56.9757 60.1548 -179.8151 -59.8871 -59.5666 60.3655 -179.5732 178.2686 -61.7993 58.262 61.3889 -178.6789 -58.6177 25.2695 -157.1243 -102.891 74.7152 141.3694 -41.0244 -92.1519 87.6048 34.7925 -145.4508 151.3418 -28.9014 -150.8131 30.6101 81.1308 -97.446 -35.043 146.3802 179.3559 -0.6753 -0.401 179.5679 -179.2686 0.0528 0.496 179.8174 -178.757 0.6847 -0.1303 179.3114 178.7986 -1.305 0.2223 -179.8813 0.0764 -179.7857 -179.8924 0.2455 -0.0675 179.9262 -179.5076 0.4861 -0.2645 179.7752 -179.5856 0.4541 -0.1177 179.9406 179.9862 0.0444 0.1608 -179.9547 -179.9775 -0.0929 0.1741 -179.9011 -179.8196 0.1052 -0.0674 -179.952 179.8928 0.0082 -0.0823 179.9929 179.8592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.3064999999998 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.3064999999998 AuxInfo=1/0/N:11,12,7,8,24,25,20,22,21,23,16,18,17,19,4,5,6,9,14,15,10,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:54S1ONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s2s6;;s7;s8;s1s2s10;s10;s10;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2702431 0.1089312 0.0926151 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 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 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= 22578 NPrTT= 112239 LenC2= 18868 LenP2D= 56654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.83D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 302 302 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1381.85425613505 -1381.99224653368 -0.137990398628 -1382.26234787820 -0.270101344518 -1382.26792962189 -0.005581743697 -1382.29236517085 -0.024435548959 -1382.29382693519 -0.001461764340 -1382.29406042762 -0.000233492431 -1382.29410724364 -0.000046816021 -1382.29411932755 -0.000012083902 -1382.29394418316 0.000175144384 -1382.29395174145 -0.000007558285 -1382.29395047901 0.000001262440 -1382.29395208341 -0.000001604407 -1382.29395209042 -0.000000007007 -1382.29395209171 -0.000000001286 -1382.29395209185 -0.000000000147 -1382.29395209183 0.000000000020 -1382.29395209181 0.000000000020 -1382.29395209 18 1.377133483905e+03 -7.915105520654e+03 2.815000118954e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -9.24494013e-01 -1.50750761e+00 -6.62114097e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027610587 0.049906961 0.005405134 -0.024638587 -0.013127712 0.005359750 -0.018971224 0.016612487 0.006373407 0.008373541 -0.012366329 0.004432106 0.011052466 -0.010143670 -0.003995294 0.004206306 -0.010622304 -0.002679230 0.000603244 -0.000033602 0.000956588 0.000862748 -0.000092283 0.000248338 -0.006387869 0.004934020 0.001700423 0.001546491 -0.013739598 0.008173627 0.002943404 -0.000056760 -0.005964357 -0.003756166 -0.006049255 0.001617148 0.008548864 -0.003056298 -0.000501051 -0.004674710 -0.008362074 0.002804666 -0.002671676 -0.001614657 0.007100335 -0.002199131 0.002752517 -0.005109524 0.001661090 -0.003481268 0.000846951 -0.001091132 -0.001451234 0.000820256 -0.000982313 0.007357121 0.000556901 0.001222045 0.006180500 -0.007313023 0.002249903 -0.010024493 -0.003461400 0.007170389 -0.004029384 0.007207183 -0.003342587 0.007246259 -0.006590003 0.009592788 0.001580421 0.000680901 -0.003365721 -0.001769613 -0.009702382 -0.000845145 0.005006085 0.000641081 0.004455827 0.003133737 -0.000365774 -0.003714158 0.002534704 -0.001444822 -0.000190401 -0.001492103 -0.003476654 0.001059018 -0.004545754 -0.000237912 -0.000246140 -0.004112672 -0.000842981 -0.002270908 0.000182875 -0.000041220 -0.002707835 0.000440887 0.001381665 -0.000998741 0.000576971 0.001359303 0.000233410 0.003284507 0.000651133 -0.002669987 -0.000515790 -0.000193433 -0.004476576 -0.005225419 0.000547586 0.001615671 0.008374167 -0.006612553 -0.004515004 -0.005346401 0.000504305 -0.003755394 0.006190537 -0.000972721 0.003641631 -0.000635822 -0.004392259 0.003471947 0.001847726 0.005441341 -0.005697591 0.004028028 -0.000640220 -0.001895893 -0.005860586 0.000382911 -0.001445458 0.000579209 -0.002116684 0.002066361 -0.002943618 0.003830867 -0.003558647 -0.004029957 0.003790463 -0.000544642 0.002688078 0.002867979 0.001861268 0.003029846 -0.003250942 0.000443895 -0.004186182 -0.001685091 0.003386527 -0.002200962 0.003316849 -0.001998174 0.002911241 -0.002572036 0.005441932 0.000926596 -0.000044082 -0.001709544 -0.001189680 -0.004793550 0.049906961 0.006873200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1382.31497225383 -1382.31498493929 -0.000012685463 -1382.31498488057 0.000000058718 -1382.31498498263 -0.000000102060 -1382.31498499011 -0.000000007477 -1382.31498499141 -0.000000001302 -1382.31498499156 -0.000000000147 -1382.31498499152 0.000000000035 -1382.31498499 8 1.376001127812e+03 -7.800294913375e+03 2.758191467105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.041162 -18.810675 -13.991566 -10.004646 -9.956395 -9.937512 -9.929528 -9.927810 -9.921396 -9.919376 -9.916662 -9.915259 -9.914390 -9.914284 -9.913966 -9.910690 -9.903173 -9.902860 -9.902085 -9.901014 -9.898824 -9.893170 -9.891974 -9.886487 -9.885258 -7.643306 -5.666037 -5.661786 -5.652892 -0.982923 -0.839619 -0.794403 -0.774230 -0.741721 -0.715425 -0.710323 -0.692788 -0.682205 -0.676462 -0.669501 -0.661173 -0.627998 -0.620650 -0.594896 -0.556521 -0.550077 -0.548761 -0.539941 -0.532536 -0.529701 -0.512685 -0.496117 -0.472727 -0.462629 -0.450716 -0.444024 -0.429029 -0.424630 -0.415535 -0.412909 -0.404825 -0.398498 -0.396041 -0.392160 -0.387866 -0.380572 -0.374417 -0.370886 -0.367956 -0.357653 -0.355532 -0.347229 -0.341695 -0.337187 -0.330035 -0.328740 -0.319291 -0.317239 -0.316418 -0.312432 -0.307045 -0.299227 -0.298668 -0.298592 -0.291815 -0.290905 -0.287288 -0.281267 -0.280081 -0.234954 -0.231275 -0.223242 -0.218208 -0.210875 -0.175906 -0.164066 -0.080484 -0.049242 -0.048345 -0.032799 -0.031649 0.034358 0.065198 0.071716 0.077037 0.080832 0.087140 0.090123 0.093654 0.096128 0.100574 0.102538 0.106386 0.116517 0.119257 0.125670 0.127433 0.129253 0.133194 0.135825 0.137489 0.142764 0.144021 0.145458 0.149947 0.153104 0.157296 0.162090 0.164245 0.166068 0.173576 0.174454 0.179493 0.182718 0.186745 0.192887 0.196115 0.197360 0.205461 0.206906 0.212077 0.213126 0.221008 0.225691 0.227776 0.234036 0.235395 0.238243 0.245026 0.247316 0.254454 0.257608 0.265463 0.267865 0.272818 0.277329 0.281236 0.285460 0.289244 0.295451 0.298839 0.306248 0.309454 0.312837 0.316844 0.326158 0.330888 0.333915 0.334703 0.341738 0.344845 0.347402 0.353070 0.354468 0.358552 0.363206 0.368537 0.371287 0.377225 0.382912 0.390439 0.394977 0.397859 0.403047 0.405003 0.405938 0.412090 0.416751 0.422378 0.427081 0.428679 0.432763 0.445010 0.446784 0.458233 0.463275 0.472627 0.474305 0.486493 0.488588 0.502632 0.506623 0.506929 0.512012 0.513505 0.520228 0.530289 0.547135 0.549536 0.568333 0.578422 0.591381 0.594657 0.609854 0.619539 0.624171 0.630645 0.636314 0.643427 0.647390 0.661527 0.676100 0.686282 0.711542 0.718840 0.738595 0.746281 0.760940 0.795538 0.814470 0.831296 0.858984 0.861820 0.865785 0.885092 0.900846 0.903964 0.912618 0.915839 0.923079 0.928930 0.930393 0.937587 0.956853 0.959312 0.965863 0.973289 0.988335 0.994530 1.006188 1.026639 1.040306 1.047390 1.051704 1.054448 1.062740 1.072246 1.075984 1.086428 1.089913 1.103821 1.105667 1.115341 1.135313 1.140561 1.151015 1.156552 1.182040 1.197068 1.205380 1.210065 1.220059 1.236468 1.248546 1.267184 1.299960 1.308002 1.347600 1.353762 1.378217 1.425825 1.431800 1.450662 1.499170 1.516007 1.533371 1.785325 5.152153 5.193406 5.213772 7.438497 22.292236 22.386190 22.478319 22.489675 22.526667 22.529699 22.550268 22.557184 22.561897 22.580138 22.603770 22.623320 22.640319 22.642198 22.659865 22.664145 22.667663 22.679884 22.691791 22.717444 22.772040 22.787694 31.543427 41.541980 191.678574 121.095978 29.115190 22.049558 15.957639 15.957406 15.955453 15.955054 15.957352 15.958953 15.958656 15.954860 15.955655 15.955314 15.955218 15.955977 15.954291 15.954727 15.955524 15.956172 15.955748 15.954318 15.958308 15.958031 15.957836 15.957645 18.390987 17.450437 17.460350 17.471060 2.549565 1.722078 1.477150 1.494193 1.628888 1.523363 1.389135 1.577370 1.606093 1.618468 1.617135 1.830965 1.666025 1.431254 1.687440 1.432213 1.518211 1.476303 1.489089 1.551466 1.338731 1.288615 1.641564 1.025506 1.178266 1.025119 1.288575 1.120299 1.292154 1.128478 1.304063 1.204728 1.392378 1.315569 1.228274 1.286839 1.191589 1.214616 1.229936 1.227019 1.117002 1.249640 1.251027 1.171537 1.454950 1.198397 1.399784 1.112856 1.295180 1.344892 1.392394 1.413838 1.279580 1.429945 1.251239 1.413378 1.177430 1.298999 1.860559 1.219464 1.140674 1.255014 1.337093 1.377599 1.650328 1.880935 1.744412 1.970390 1.403308 1.397470 1.458247 1.405837 2.336519 1.320295 1.117579 1.335164 1.240666 1.281052 1.331171 1.247745 1.534872 1.202494 1.332329 1.339383 1.180301 1.386075 1.165380 1.172509 1.157119 1.334486 1.128451 1.189094 1.264052 1.265989 1.250512 1.222712 1.381160 1.223743 1.378874 1.129642 1.484597 1.169145 1.204172 1.064851 1.189171 1.201515 1.589314 1.386835 1.630428 1.419885 1.290843 1.315875 1.120775 1.111033 1.473106 1.235324 1.351909 1.525981 1.357167 1.458892 1.224886 1.313233 1.563585 1.391961 1.312390 1.315235 1.407368 1.366152 1.571514 1.453805 1.432463 1.403314 1.524177 1.449606 1.544687 1.753382 1.557359 1.644798 1.612978 1.506412 1.552423 1.629302 1.587640 1.800336 1.728217 1.739403 1.898575 1.773693 1.801121 1.805017 1.723883 1.542001 1.876290 1.921872 1.690754 1.797095 2.070672 1.798538 2.157061 2.193172 2.000112 2.220942 2.090692 1.910651 2.109819 2.266278 2.150174 2.241691 1.799582 2.297018 1.982084 2.250064 2.260587 1.909734 1.851483 1.918313 1.901729 1.849202 2.349583 2.030425 2.178073 2.106472 2.214661 2.233122 2.563682 2.701123 2.084326 3.296303 2.247039 2.181288 2.068492 2.179063 2.153272 2.334927 2.640088 2.734386 2.336998 2.530638 2.378782 2.604299 2.538152 2.507313 2.762130 3.035624 2.863704 2.768453 2.828315 2.816242 2.826251 2.859584 2.848364 2.822951 2.910773 2.855493 2.943089 2.930832 2.915446 2.916822 2.879417 3.031390 2.937670 2.943739 2.622505 2.818126 2.848662 2.813728 2.770466 2.825634 2.789098 2.687375 2.643206 2.663499 2.685229 2.672297 2.738470 2.648977 2.762120 2.688737 2.746012 2.665847 2.681312 2.673647 2.657014 2.876604 2.655520 2.763511 2.941988 2.911617 2.784622 2.863404 2.900548 2.819002 2.884173 2.903191 2.950018 2.965203 3.840225 5.377173 13.853732 13.844583 13.926629 29.734164 57.408315 57.405672 57.399162 57.404912 57.408431 57.414021 57.405894 57.407665 57.405954 57.404856 57.393476 57.395855 57.390455 57.400004 57.381811 57.385707 57.382219 57.398424 57.397974 57.390439 57.382899 57.383163 80.071575 105.842698 495.174487 1.376001127812D+03 PT13475.900S 2017-11-13T00:43:39.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74102 1.22738 0.97723 1.00885 1.06308 0.88427 1.80751 1.79329 1.79719 0.20969 0.21271 0.21200 0.81315 0.62107 0.67027 0.83117 0.35121 0.69985 1.13234 0.85925 0.95261 0.86486 1.07218 1.14377 1.23358 0.19204 0.28514 0.39542 1.15949 0.83077 0.83381 0.79357 1.01775 1.06988 0.89629 0.22058 0.24918 0.03478 1.17437 0.81414 0.73406 0.63339 0.88158 0.93641 0.80002 0.13260 0.21804 0.02314 1.17439 0.81418 0.73588 0.62449 0.87609 0.89368 0.84612 0.13799 0.11561 0.12225 1.17434 0.81414 0.73362 0.65561 0.84026 0.84006 0.95092 0.04988 0.11862 0.22954 1.17428 0.81420 0.72569 0.60681 0.88376 0.92528 0.85674 0.12006 0.21148 0.03488 1.17429 0.81425 0.72703 0.59188 0.90668 0.86412 0.89006 0.14732 0.10291 0.13670 1.17447 0.81393 0.75605 0.63852 0.83948 0.75791 0.98020 0.04836 0.09611 0.22342 1.17422 0.81387 0.71597 0.70739 0.89166 0.89545 0.88527 0.11052 0.14441 0.08873 1.17421 0.81432 0.72384 0.68754 0.91426 0.92131 0.88676 0.21007 0.22205 0.16130 1.17422 0.81436 0.72521 0.67560 0.90572 0.92198 0.89438 0.18936 0.22622 0.17204 1.17453 0.81373 0.78547 0.54765 0.79323 0.95922 0.77261 0.10715 0.07468 0.26083 1.17437 0.81382 0.75408 0.38862 0.87853 0.84258 0.87271 -0.14987 -0.00206 -0.07659 1.17437 0.81383 0.75364 0.40544 0.80495 0.92029 0.87119 0.12522 -0.20350 -0.12802 1.17436 0.81395 0.75575 0.52599 0.93275 0.82739 0.86768 0.04978 0.18630 0.20093 1.17435 0.81399 0.75089 0.55161 0.80552 0.91717 0.90998 0.21730 0.15064 0.13987 1.17435 0.81399 0.75206 0.53894 0.92526 0.84189 0.86520 0.09692 0.25254 0.20396 1.17433 0.81398 0.74982 0.54986 0.79940 0.93370 0.90585 0.19516 0.23054 0.02116 1.17437 0.81409 0.75468 0.51779 0.92204 0.83608 0.86644 0.00512 0.20093 0.15503 1.17439 0.81410 0.75580 0.52307 0.79133 0.93160 0.89877 0.17713 0.13803 0.02596 1.17438 0.81411 0.75519 0.50935 0.92541 0.83121 0.86673 0.05193 0.14983 0.15034 1.17438 0.81408 0.75453 0.52890 0.79581 0.92243 0.90495 0.22090 0.04934 0.08379 1.17439 0.81413 0.75540 0.52400 0.93979 0.82663 0.85455 0.14324 0.13381 0.08106 1.17438 0.81412 0.75507 0.53190 0.79797 0.90848 0.91653 0.20219 -0.00531 0.15005 0.51543 0.29440 0.51485 0.28797 0.51567 0.29790 0.51507 0.28127 0.51090 0.26500 0.51268 0.25427 0.51637 0.25944 0.51130 0.27591 0.51604 0.28884 0.51136 0.27519 0.51561 0.21861 0.51641 0.25186 0.50343 0.24979 0.51501 0.27396 0.51497 0.27677 0.51522 0.25521 0.51468 0.27319 0.51471 0.27363 0.51466 0.26274 0.51965 0.22506 0.51911 0.23577 0.52155 0.24727 0.51607 0.21337 0.51970 0.25310 0.51896 0.24932 0.52005 0.25307 0.51886 0.24627 0.51983 0.24980 0.51908 0.24657 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 S O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.079044 -0.131182 -0.106097 -0.347746 -0.340683 -0.406986 -0.353165 -0.355216 -0.328450 -0.427494 -0.715650 -0.699089 -0.289085 0.503817 0.462590 -0.334874 -0.431314 -0.465120 -0.373808 -0.246566 -0.230171 -0.228478 -0.249092 -0.247000 -0.245375 0.190170 0.197177 0.186427 0.203661 0.224101 0.233051 0.224182 0.212799 0.195125 0.213444 0.265785 0.231728 0.246780 0.211034 0.208263 0.229563 0.212128 0.211661 0.222600 0.255291 0.245119 0.231175 0.270559 0.227198 0.231714 0.226877 0.234872 0.230364 0.234342 0.00000 -9.93751 -9.92953 -9.92781 -9.92140 -9.91938 -9.91666 -9.91526 -9.91439 -9.91428 -9.91397 -9.91069 -9.90317 -9.90286 -9.90209 -9.90101 -9.89882 -9.89317 -9.89197 -9.88649 -9.88526 -7.64331 -5.66604 -5.66179 -5.65289 -0.98292 -0.83962 -0.79440 -0.77423 -0.74172 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0.25445 0.25761 0.26546 0.26787 0.27282 0.27733 0.28124 0.28546 0.28924 0.29545 0.29884 0.30625 0.30945 0.31284 0.31684 0.32616 0.33089 0.33391 0.33470 0.34174 0.34485 0.34740 0.35307 0.35447 0.35855 0.36321 0.36854 0.37129 0.37723 0.38291 0.39044 0.39498 0.39786 0.40305 0.40500 0.40594 0.41209 0.41675 0.42238 0.42708 0.42868 0.43276 0.44501 0.44678 0.45823 0.46327 0.47263 0.47430 0.48649 0.48859 0.50263 0.50662 0.50693 0.51201 0.51351 0.52023 0.53029 0.54714 0.54954 0.56833 0.57842 0.59138 0.59466 0.60985 0.61954 0.62417 0.63065 0.63631 0.64343 0.64739 0.66153 0.67610 0.68628 0.71154 0.71884 0.73860 0.74628 0.76094 0.79554 0.81447 0.83130 0.85898 0.86182 0.86579 0.88509 0.90085 0.90396 0.91262 0.91584 0.92308 0.92893 0.93039 0.93759 0.95685 0.95931 0.96586 0.97329 0.98833 0.99453 1.00619 1.02664 1.04031 1.04739 1.05170 1.05445 1.06274 1.07225 1.07598 1.08643 1.08991 1.10382 1.10567 1.11534 1.13531 1.14056 1.15102 1.15655 1.18204 1.19707 1.20538 1.21006 1.22006 1.23647 1.24855 1.26718 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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 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0.25985 0.51562 0.25426 0.51605 0.25702 0.51560 0.25379 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 S O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.060900 -0.166645 -0.106835 -0.340200 -0.331213 -0.422764 -0.357895 -0.353410 -0.298611 -0.405479 -0.691367 -0.683260 -0.235225 0.493033 0.430741 -0.351894 -0.421456 -0.436949 -0.358946 -0.232148 -0.226979 -0.227393 -0.239084 -0.242685 -0.244615 0.183937 0.200669 0.179979 0.202274 0.222857 0.230979 0.209329 0.208498 0.195384 0.208331 0.262357 0.224400 0.247428 0.206685 0.208441 0.222249 0.208680 0.209493 0.220618 0.247818 0.239212 0.224379 0.262910 0.223805 0.228197 0.223808 0.230121 0.226926 0.230615 0.00000 -9.17487357e-01 -1.65450161e+00 -5.92986950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3320 -4.2053 -1.5072 5.0393 -147.6446 -171.6134 -148.8608 -2.7441 -1.0681 -10.7794 8.3950 -15.5738 7.1788 -2.7441 -1.0681 -10.7794 53.2622 -250.1147 -74.3883 -8.2407 -61.7601 9.3963 11.2233 -76.2922 -61.6821 -13.6974 -9746.1821 -2848.6769 -3763.0752 -1298.8055 385.9055 -1498.3753 -12.3551 360.9437 63.8833 -2224.1731 -2375.3147 -1110.8091 -35.9123 52.4444 -517.9843 0 -1382.314985 8.938E-9 1.076E-5 6.241499,-11.5787474,5.3372484,-2.0401997,-0.7941327,-8.014234 C01 [X(C22H29N1O1S1)] -0.9174874 -1.6545016 -0.5929869 @ -0.000017669 -0.000026641 -0.000003493 -0.000012500 0.000006724 0.000018727 0.000037198 0.000039058 0.000035300 -0.000010503 -0.000014290 -0.000028532 -0.000027154 -0.000000248 0.000019159 -0.000010897 -0.000008333 -0.000012750 -0.000008237 0.000001776 -0.000011158 -0.000009027 -0.000003756 0.000009004 0.000012956 -0.000004438 -0.000005657 -0.000035519 -0.000002226 -0.000014277 0.000010121 0.000012065 0.000021781 0.000007168 0.000008491 -0.000018278 0.000031625 -0.000006080 -0.000012186 0.000029632 0.000002088 0.000003511 0.000001256 0.000014676 0.000005478 -0.000013851 -0.000015163 0.000006045 -0.000000365 -0.000008927 -0.000020591 0.000009145 -0.000002490 0.000000512 0.000002790 -0.000011608 0.000015890 0.000007015 -0.000010414 0.000008033 0.000004318 -0.000001264 0.000019903 -0.000013606 -0.000008219 -0.000000182 -0.000002643 -0.000012389 -0.000012669 0.000000496 -0.000003599 -0.000009781 -0.000002205 0.000014956 0.000004305 -0.000003833 0.000016368 0.000005470 0.000003880 0.000005086 0.000006148 0.000002904 0.000006100 -0.000007124 0.000000755 0.000004135 -0.000005141 0.000000700 0.000009990 -0.000006939 0.000007754 -0.000006798 0.000001312 -0.000000853 0.000007310 -0.000000974 -0.000001798 -0.000002342 -0.000002830 -0.000003674 0.000007116 -0.000004679 -0.000000016 0.000006372 -0.000001542 0.000006132 -0.000001446 0.000002954 0.000009387 0.000001129 -0.000003009 0.000002667 -0.000000991 -0.000002401 -0.000008342 0.000001263 0.000000588 -0.000001151 0.000005278 -0.000002334 0.000002055 0.000002558 -0.000001260 -0.000001297 0.000007624 0.000002954 -0.000006128 0.000007545 0.000002568 -0.000004289 0.000004120 -0.000000025 0.000002788 -0.000001952 -0.000003315 -0.000002919 -0.000002915 0.000003780 -0.000002243 -0.000003960 0.000001568 0.000002501 -0.000002182 -0.000002778 0.000002217 -0.000007590 -0.000001459 -0.000002639 -0.000001843 -0.000000052 -0.000000029 -0.000008458 -0.000000588 0.000003730 0.000000482 0.000001720 0.000001551 -0.000009253 0.000000228 0.000000646 -0.000002492 -0.000000931 326.3064999999998 AuxInfo=1/0/N:11,12,7,8,24,25,20,22,21,23,16,18,17,19,4,5,6,9,14,15,10,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:54S1ONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s2s6;;s7;s8;s1s2s10;s10;s10;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000208846 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.3064999999998 0 1 AuxInfo=1/0/N:11,12,7,8,24,25,20,22,21,23,16,18,17,19,4,5,6,9,14,15,10,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:54S1ONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s2s6;;s7;s8;s1s2s10;s10;s10;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27820.inp" -scrdir="/scratch/" chk=000208846-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 000208846 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 32 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000057 0.100793 0.023559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.331637e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2283.7874035310 316 728 316 96 96 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 C22H29NOS 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 0 326.3064999999998 AuxInfo=1/0/N:11,12,7,8,24,25,20,22,21,23,16,18,17,19,4,5,6,9,14,15,10,13,3,2,1/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12,13,14)(15,16)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,22.3,25.1/rA:54S1ONCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s2s6;;s7;s8;s1s2s10;s10;s10;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2702431 0.1089312 0.0926151 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= 22578 NPrTT= 112239 LenC2= 18868 LenP2D= 56654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.83D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 302 302 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1381.89640158043 -1381.62038580121 0.276015779225 -1381.88437988569 -0.263994084481 -1382.12527458045 -0.240894694758 -1382.24225249508 -0.116977914632 -1382.30403478380 -0.061782288721 -1382.31415207552 -0.010117291718 -1382.31465974408 -0.000507668562 -1382.31494627487 -0.000286530794 -1382.31495681198 -0.000010537108 -1382.31498328171 -0.000026469726 -1382.31498639314 -0.000003111433 -1382.31498721390 -0.000000820764 -1382.31499017960 -0.000002965693 -1382.31499095731 -0.000000777709 -1382.31499099197 -0.000000034666 -1382.31499099272 -0.000000000749 -1382.31499099289 -0.000000000172 -1382.31499099292 -0.000000000025 -1382.31499099 19 1.376001098367e+03 -7.800294583523e+03 2.758191090632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 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= 2.11D-14 1.00D-09 XBig12= 4.37D+02 6.56D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.28D+02 3.34D+00. 162 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 6.21D-01 7.23D-02. 162 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 2.98D-04 9.61D-04. 88 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 4.83D-08 1.55D-05. 7 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 3.80D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 2.23D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 746 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.458 -18.978 270.162 11.976 8.030 217.420 479.612 -32.033 471.158 59.885 26.919 441.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10014.800S 2017-11-13T01:25:41.000+01:00 -88.04119 -18.81069 -13.99157 -10.00466 -9.95640 -9.93751 -9.92951 -9.92781 -9.92140 -9.91938 -9.91666 -9.91526 -9.91438 -9.91428 -9.91396 -9.91068 -9.90317 -9.90286 -9.90209 -9.90101 -9.89882 -9.89317 -9.89198 -9.88649 -9.88526 -7.64333 -5.66606 -5.66181 -5.65292 -0.98294 -0.83962 -0.79440 -0.77423 -0.74172 -0.71543 -0.71032 -0.69279 -0.68220 -0.67646 -0.66950 -0.66118 -0.62800 -0.62065 -0.59490 -0.55652 -0.55008 -0.54876 -0.53994 -0.53254 -0.52970 -0.51269 -0.49612 -0.47273 -0.46263 -0.45072 -0.44402 -0.42903 -0.42463 -0.41554 -0.41291 -0.40483 -0.39850 -0.39604 -0.39216 -0.38787 -0.38057 -0.37442 -0.37089 -0.36796 -0.35765 -0.35553 -0.34723 -0.34170 -0.33719 -0.33004 -0.32874 -0.31929 -0.31724 -0.31642 -0.31243 -0.30704 -0.29923 -0.29867 -0.29859 -0.29182 -0.29091 -0.28729 -0.28127 -0.28008 -0.23495 -0.23127 -0.22325 -0.21821 -0.21088 -0.17593 -0.16408 -0.08049 -0.04924 -0.04834 -0.03280 -0.03165 0.03435 0.06520 0.07171 0.07704 0.08083 0.08714 0.09012 0.09366 0.09612 0.10057 0.10253 0.10639 0.11652 0.11926 0.12567 0.12744 0.12925 0.13318 0.13582 0.13749 0.14277 0.14403 0.14546 0.14995 0.15310 0.15730 0.16209 0.16424 0.16607 0.17358 0.17445 0.17949 0.18272 0.18675 0.19289 0.19612 0.19737 0.20547 0.20691 0.21208 0.21313 0.22100 0.22569 0.22776 0.23403 0.23539 0.23825 0.24502 0.24729 0.25444 0.25760 0.26546 0.26786 0.27282 0.27733 0.28123 0.28545 0.28923 0.29544 0.29882 0.30623 0.30944 0.31283 0.31686 0.32616 0.33090 0.33391 0.33472 0.34173 0.34484 0.34740 0.35308 0.35446 0.35856 0.36320 0.36853 0.37129 0.37723 0.38290 0.39045 0.39497 0.39786 0.40303 0.40501 0.40594 0.41209 0.41675 0.42238 0.42708 0.42867 0.43277 0.44500 0.44680 0.45823 0.46327 0.47262 0.47431 0.48650 0.48859 0.50263 0.50662 0.50694 0.51199 0.51352 0.52021 0.53029 0.54712 0.54954 0.56831 0.57843 0.59137 0.59465 0.60985 0.61954 0.62414 0.63064 0.63631 0.64342 0.64739 0.66146 0.67606 0.68626 0.71153 0.71885 0.73857 0.74627 0.76092 0.79552 0.81447 0.83129 0.85898 0.86182 0.86578 0.88510 0.90083 0.90395 0.91262 0.91584 0.92308 0.92891 0.93039 0.93757 0.95685 0.95931 0.96586 0.97329 0.98832 0.99452 1.00619 1.02662 1.04031 1.04738 1.05171 1.05445 1.06273 1.07226 1.07599 1.08643 1.08991 1.10382 1.10566 1.11534 1.13532 1.14057 1.15102 1.15656 1.18204 1.19707 1.20538 1.21007 1.22006 1.23647 1.24855 1.26719 1.29995 1.30800 1.34759 1.35377 1.37823 1.42583 1.43181 1.45066 1.49916 1.51598 1.53335 1.78533 5.15210 5.19335 5.21375 7.43847 22.29224 22.38619 22.47831 22.48967 22.52666 22.52970 22.55027 22.55719 22.56190 22.58014 22.60377 22.62332 22.64032 22.64220 22.65986 22.66414 22.66766 22.67989 22.69179 22.71745 22.77205 22.78769 31.54342 41.54197 191.67855 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 S O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.061048 -0.166687 -0.106872 -0.340239 -0.331059 -0.422675 -0.358023 -0.353461 -0.298735 -0.405763 -0.691306 -0.683303 -0.235100 0.493026 0.431218 -0.351843 -0.421526 -0.437032 -0.359138 -0.232120 -0.227047 -0.227429 -0.239063 -0.242679 -0.244633 0.183924 0.200704 0.179934 0.202262 0.222833 0.230984 0.209356 0.208525 0.195400 0.208339 0.262347 0.224411 0.247481 0.206677 0.208431 0.222242 0.208689 0.209498 0.220620 0.247793 0.239203 0.224397 0.262888 0.223783 0.228220 0.223821 0.230139 0.226926 0.230617 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 S O N C C C C C C C C C C C C C C C C C C C C C C 0.061048 -0.166687 -0.106872 0.044390 0.051138 0.031141 0.059858 0.050278 0.188023 -0.158282 -0.053957 -0.044495 -0.235100 0.493026 0.431218 -0.104050 -0.182323 -0.212635 -0.096250 -0.008338 0.001173 -0.003608 -0.008924 -0.015753 -0.014016 0.00000 -1.32975371e+00 7.06742571e-01 -1.28894804e+00 2.97457996e+02 -1.89777971e+01 2.70162285e+02 1.19763905e+01 8.03032316e+00 2.17419655e+02 -5.0017 -0.5844 -0.0018 -0.0017 -0.0011 4.7149 13.2382 17.1881 20.1242 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 12.3975 16.2355 19.9941 28.3980 28.4918 33.0610 56.9820 59.8402 63.0717 66.7525 78.9719 85.9537 102.2740 118.9817 161.0733 169.5227 186.7361 206.6710 217.8541 221.7100 223.6794 233.0162 239.4968 274.5502 281.3068 313.2492 342.2463 357.7070 401.2842 402.9705 406.8021 454.4800 467.7041 488.2834 504.3822 524.4434 560.4784 610.1409 615.6437 625.7438 654.9666 700.4608 703.7195 733.5326 746.5444 749.8290 757.3319 788.0854 791.7354 816.2694 835.5695 847.0475 857.1950 859.1725 868.6376 878.0791 879.4319 899.8004 917.3994 918.6119 931.9304 972.1844 981.7112 989.8797 990.9370 993.3000 998.7783 1026.5507 1027.9263 1029.9858 1044.5579 1055.3441 1067.8698 1079.7158 1084.6531 1090.8527 1096.7160 1112.5624 1114.3732 1129.3796 1153.2586 1164.0817 1171.7103 1172.7833 1181.7369 1190.0132 1192.1066 1199.4572 1205.3848 1227.6055 1247.5812 1255.2231 1262.3259 1282.1728 1288.5903 1292.0194 1297.7443 1311.5116 1320.2452 1325.1292 1329.6902 1337.7027 1359.3288 1371.0654 1379.3342 1384.6232 1387.9371 1391.1622 1393.1170 1438.0244 1441.0352 1458.8025 1465.5682 1467.3014 1474.4360 1475.5279 1478.3473 1478.5484 1479.1455 1480.0541 1482.9155 1487.0968 1488.4383 1590.6096 1595.4907 1608.3994 1614.0061 2844.0674 2856.0462 2967.1366 2967.3662 2973.4381 2974.3444 2978.0928 2986.6067 3001.7404 3011.8652 3020.8819 3029.5538 3040.1773 3041.8141 3070.1451 3071.9247 3076.3886 3077.1750 3090.4568 3110.9677 3118.0461 3124.4434 3125.9846 3135.5443 3138.8839 3146.7145 3152.0233 3163.6111 3164.8641 4.2772 3.9307 4.0405 3.8155 4.4554 4.1519 3.2376 3.1678 3.4486 3.4740 1.9990 2.2836 4.0596 6.2803 2.5908 2.7109 3.7997 2.1224 1.2569 3.6029 1.3316 4.0476 3.7716 4.8279 4.6795 3.0917 2.5696 4.1181 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