Gaussian 09 GINC-KIMIK2027 CBGUSER 000061596 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2230999999998 0 1 AuxInfo=1/0/N:20,18,16,14,12,10,8,6,7,9,11,13,15,17,19,3,4,5,2,1/E:(17,18)/CRV:17.1,18.1/rA:52SOOO1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21812.inp" -scrdir="/scratch/" chk=000061596.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000061596 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 2 3 4 5 19 52 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 20 45 46 47 48 49 50 51 1.6345 1.6314 1.4509 1.4511 1.4219 0.986 1.5329 1.5326 1.0973 1.0977 1.5307 1.0968 1.0969 1.5309 1.097 1.0969 1.5328 1.0968 1.0967 1.5305 1.0965 1.0966 1.5333 1.0975 1.0974 1.5318 1.097 1.0969 1.5308 1.0966 1.0969 1.5326 1.0974 1.0974 1.529 1.097 1.097 1.5301 1.0973 1.0975 1.5227 1.0976 1.0975 1.5205 1.0963 1.0964 1.0953 1.0953 1.0946 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 2 2 3 3 4 1 1 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 19 19 43 16 16 16 20 20 45 2 2 2 17 17 47 18 18 18 49 49 50 1 1 1 1 1 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 19 52 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 17 47 48 47 48 48 49 50 51 50 51 51 103.5639 107.5222 108.9355 107.5262 107.9036 120.1594 119.7546 115.3074 115.676 108.7729 108.4598 108.8203 108.3818 106.3352 113.2973 109.0142 109.0022 109.4575 109.0689 106.7941 113.4444 108.8403 108.9019 109.1984 109.469 106.7695 113.2917 109.1775 109.3629 108.9622 109.0457 106.7945 111.2524 109.6293 109.5081 109.6117 109.5646 107.1852 115.5801 108.4143 108.8344 108.7754 108.4855 106.3685 113.3966 109.2922 109.3978 108.8138 108.9596 106.766 113.2619 109.1676 108.8577 109.4671 109.0731 106.8086 115.8139 108.8368 108.5183 108.5417 108.4133 106.3105 113.3136 109.0527 109.2377 109.2595 108.9903 106.7796 115.6678 108.6861 108.2885 108.9124 108.5755 106.3139 113.5452 109.7343 109.7046 108.9618 109.0843 105.4937 113.4506 109.2408 109.2503 109.0993 108.7365 106.852 108.7239 109.4027 109.1833 110.2644 110.4315 108.8158 110.9101 110.8687 110.3447 108.2898 108.1572 108.172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 1 1 1 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 3 3 3 19 19 19 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 19 19 19 52 52 52 17 47 48 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 2 47 48 2 47 48 2 47 48 49 50 51 49 50 51 49 50 51 -173.6467 -60.0043 71.7018 -179.9286 66.4319 -64.5408 179.998 59.5267 -59.4588 -176.1073 61.752 -54.4727 61.1093 -61.0314 -177.2561 -54.145 -176.2857 67.4895 177.3743 55.5921 -60.4522 -59.8674 178.3504 62.3061 55.3704 -66.4117 177.5439 -179.6865 58.6932 -57.8251 -57.7932 -179.4135 64.0682 58.7163 -62.904 -179.4223 -179.6234 58.9725 -58.3599 -58.0413 -179.4454 63.2222 58.5187 -62.8854 179.7822 -177.5492 60.0754 -55.2266 -55.8082 -178.1837 66.5144 60.4123 -61.9631 -177.265 178.6237 57.04 -59.5287 -59.962 178.4544 61.8856 57.3932 -64.1904 179.2408 -176.3138 61.4459 -54.8009 -54.1307 -176.3711 67.3822 61.178 -61.0623 -177.3091 -178.9719 58.4634 -56.8268 -57.1209 -179.6856 65.0241 58.9363 -63.6283 -178.9186 177.7812 -60.293 56.0668 -60.1454 61.7804 178.1402 56.3893 178.3151 -65.325 177.0522 -60.1175 54.9751 -60.2273 62.603 177.6956 54.8514 177.6817 -67.2257 178.6283 56.4282 -59.0348 56.818 -65.3821 179.1549 -59.519 178.2809 62.8179 -176.6607 61.3896 -55.1699 60.6287 -61.321 -177.8805 -54.7367 -176.6864 66.7541 179.2065 -60.856 59.4372 -58.1661 61.7713 -177.9355 56.527 176.4644 -63.2423 60.2905 -60.0536 -179.8775 -177.6811 61.9749 -57.849 -61.4874 178.1686 58.3447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 312 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= 17766 NPrTT= 86420 LenC2= 11137 LenP2D= 33896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.04D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00161 0.00218 0.00267 0.00332 0.00335 0.00337 0.00348 0.00349 0.00354 0.00362 0.00368 0.00403 0.00468 0.00551 0.00584 0.00835 0.03433 0.03436 0.03441 0.03442 0.03447 0.03450 0.03469 0.03474 0.03488 0.03546 0.03586 0.03783 0.04273 0.04661 0.04775 0.04789 0.04796 0.04798 0.04798 0.04802 0.04803 0.04819 0.04829 0.04850 0.04873 0.04916 0.05531 0.05612 0.05616 0.06124 0.08072 0.08261 0.08377 0.08410 0.08428 0.08444 0.08450 0.08456 0.08461 0.08465 0.08466 0.08472 0.08488 0.09407 0.11499 0.11964 0.12061 0.12204 0.12258 0.12272 0.12285 0.12288 0.12297 0.12300 0.12304 0.12311 0.12347 0.12537 0.13147 0.13565 0.14873 0.15664 0.16003 0.16008 0.16044 0.16227 0.17853 0.19051 0.19737 0.20576 0.21636 0.21897 0.21909 0.21910 0.21911 0.21920 0.21965 0.21995 0.22087 0.22232 0.22851 0.23630 0.25093 0.28248 0.29050 0.29149 0.29172 0.29200 0.29243 0.29299 0.29363 0.29376 0.29429 0.29491 0.29770 0.30307 0.31130 0.32795 0.33840 0.33915 0.33947 0.33957 0.33966 0.33973 0.33978 0.33985 0.33994 0.34006 0.34014 0.34018 0.34025 0.34026 0.34029 0.34031 0.34036 0.34039 0.34047 0.34061 0.34065 0.34081 0.34090 0.34113 0.34141 0.34250 0.34287 0.34310 0.34443 0.34546 0.34885 0.36837 0.45043 0.50527 0.91387 RFO step: Lambda=-5.05081063D-08. 1 2 3 0.00122661 0.00000134 0.00000000 0.00000072 0.00000002 0.00000002 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 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 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2.09644 2.09091 2.08881 2.09112 2.09106 2.08944 1.75182 1.93420 1.84433 1.81604 1.90915 2.16539 1.99008 1.86705 1.97820 1.90631 1.90802 1.90810 1.90557 1.85350 1.97849 1.90575 1.90753 1.90838 1.90577 1.85378 1.97941 1.90577 1.90794 1.90740 1.90591 1.85317 1.97661 1.90530 1.90849 1.90788 1.90714 1.85445 1.97873 1.90625 1.90781 1.90750 1.90601 1.85336 1.97490 1.90620 1.90737 1.90905 1.90740 1.85509 1.97921 1.90639 1.90733 1.90713 1.90629 1.85327 1.97109 1.90655 1.90899 1.90870 1.90830 1.85672 1.97925 1.90647 1.90724 1.90698 1.90628 1.85341 1.95828 1.90753 1.90732 1.91415 1.91382 1.86013 1.97872 1.90829 1.90802 1.90549 1.90580 1.85333 1.93595 1.91842 1.91948 1.90821 1.90593 1.87476 1.97276 1.90475 1.90512 1.91195 1.91157 1.85389 1.82074 1.91172 1.91448 1.94690 1.94907 1.91847 1.93686 1.93701 1.94713 1.87760 1.88124 1.88118 -1.34322 0.56778 2.95566 -1.42591 2.85489 0.50837 -3.11761 1.07948 -1.02760 -3.08439 1.06665 -0.95429 1.06679 -1.06536 -3.08629 -0.95440 -3.08655 1.17570 -3.09694 1.05471 -0.96574 -0.96594 -3.09747 1.16526 1.05488 -1.07665 -3.09710 -3.09353 1.05975 -0.96227 -0.96285 -3.09275 1.16842 1.05857 -1.07133 -3.09334 -3.10632 1.04531 -0.97555 -0.97570 -3.10725 1.15508 1.04453 -1.08702 -3.10788 -3.09300 1.05929 -0.96337 -0.96454 -3.09543 1.16508 1.05816 -1.07273 -3.09540 -3.11768 1.03400 -0.98657 -0.98683 -3.11834 1.14428 1.03373 -1.09778 -3.11835 -3.11717 1.03790 -0.98782 -0.98788 -3.11599 1.14148 1.03640 -1.09171 -3.11743 -3.12645 1.02535 -0.99539 -0.99535 -3.12674 1.13571 1.02506 -1.10633 -3.12707 -3.11998 -0.99282 1.03661 -0.99308 1.13408 -3.11968 1.03346 -3.12256 -1.09313 -3.13279 -1.00234 1.01975 -1.00168 1.12877 -3.13233 1.01880 -3.13394 -1.11184 -3.13649 1.03433 -1.02628 1.02331 -1.08905 3.13352 -1.01360 -3.12597 1.09660 -3.13989 1.01118 -1.00800 1.01128 -1.12083 -3.14001 -1.00801 -3.14012 1.12388 3.13484 -1.08619 1.06832 -1.02996 1.03220 -3.09649 1.01665 3.07881 -1.04988 1.04114 -1.04569 3.13930 -3.11397 1.08239 -1.01580 -1.08714 3.10922 1.01103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000009 0.008295 0.001227 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.271340e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 2 3 4 5 19 52 7 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 18 41 42 19 43 44 20 45 46 47 48 49 50 51 1.8371 1.8431 1.6007 1.6019 1.492 1.0023 1.5453 1.5452 1.1102 1.1104 1.5454 1.1103 1.1103 1.5452 1.1103 1.1104 1.5455 1.1102 1.1101 1.5453 1.1103 1.1105 1.5456 1.1099 1.1101 1.5453 1.1103 1.1104 1.5457 1.1096 1.1096 1.5453 1.1104 1.1105 1.5499 1.1094 1.1092 1.5458 1.1104 1.1104 1.5351 1.1059 1.1059 1.5441 1.1093 1.1094 1.1065 1.1054 1.1066 1.1065 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 2 2 2 3 3 4 1 1 7 7 7 8 8 21 6 6 6 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 13 13 13 17 17 39 14 14 14 18 18 41 15 15 15 19 19 43 16 16 16 20 20 45 2 2 2 17 17 47 18 18 18 49 49 50 1 1 1 1 1 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 19 52 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 17 39 40 39 40 40 18 41 42 41 42 42 19 43 44 43 44 44 20 45 46 45 46 46 17 47 48 47 48 48 49 50 51 50 51 51 100.3933 110.8037 105.6808 104.0531 109.3746 124.0699 114.024 106.9938 113.3442 109.2215 109.3227 109.3267 109.1785 106.1985 113.3597 109.1895 109.2944 109.3436 109.191 106.2141 113.4103 109.1914 109.3168 109.2869 109.2005 106.1809 113.2509 109.165 109.3503 109.3153 109.268 106.2522 113.3741 109.2192 109.3086 109.292 109.2053 106.1905 113.1555 109.2143 109.286 109.3803 109.2829 106.291 113.399 109.2281 109.2829 109.2707 109.2215 106.1857 112.9336 109.2357 109.3788 109.3629 109.3356 106.3826 113.4042 109.2322 109.2764 109.2613 109.2208 106.1932 112.1996 109.2962 109.2801 109.6703 109.6546 106.5792 113.3721 109.3377 109.3207 109.1756 109.1947 106.1888 110.9242 109.9138 109.9798 109.3334 109.2014 107.4146 113.0309 109.1344 109.1544 109.5455 109.5245 106.2224 104.3191 109.5375 109.6949 111.5477 111.6728 109.9172 110.9744 110.9807 111.5623 107.5793 107.7881 107.7836 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 1 1 1 8 8 8 21 21 21 22 22 22 7 7 7 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 1 1 1 1 1 1 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 3 3 3 19 19 19 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 52 52 52 17 47 48 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 17 39 40 17 39 40 17 39 40 18 41 42 18 41 42 18 41 42 19 43 44 19 43 44 19 43 44 20 45 46 20 45 46 20 45 46 2 47 48 2 47 48 2 47 48 49 50 51 49 50 51 49 50 -77.0633 32.4348 169.2458 -81.707 163.5756 29.1343 -178.539 61.9371 -58.7904 -176.7637 61.0719 -54.7191 61.0808 -61.0835 -176.8745 -54.7252 -176.8895 67.3195 -177.4959 60.3768 -55.3881 -55.399 -177.5264 66.7088 60.3852 -61.7422 -177.507 -177.2506 60.7133 -55.1407 -55.1721 -177.2082 66.9378 60.6471 -61.389 -177.243 -178.0133 59.8572 -55.9301 -55.9391 -178.0685 66.1442 59.8142 -62.3153 -178.1026 -177.1843 60.7253 -55.1669 -55.2321 -177.3225 66.7852 60.6599 -61.4305 -177.3227 -178.6466 59.2277 -56.5444 -56.5576 -178.6833 65.5446 59.2127 -62.913 -178.6851 -178.5512 59.5155 -56.5502 -56.5537 -178.4869 65.4473 59.4297 -62.5036 -178.5693 -179.1296 58.7504 -57.0294 -57.0277 -179.1477 65.0725 58.734 -63.386 -179.1658 -178.729 -56.8536 59.4267 -56.8674 65.0081 -178.7117 59.2458 -178.8788 -62.5986 -179.4901 -57.4253 58.4329 -57.3863 64.6785 -179.4633 58.3788 -179.5564 -63.6982 -179.6721 59.2977 -58.7634 58.6661 -62.3641 179.5748 -58.0418 -179.0721 62.8668 -179.8764 57.9637 -57.7291 57.9685 -64.1913 -179.8841 -57.7293 -179.8891 64.4181 179.6549 -62.1893 61.2492 -58.9732 59.1827 -177.3788 58.2876 176.4435 -60.118 59.7 -59.8664 179.9175 -178.3706 62.063 -58.1531 -62.2398 178.1938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2230999999998 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AuxInfo=1/0/N:20,18,16,14,12,10,8,6,7,9,11,13,15,17,19,3,4,5,2,1/E:(17,18)/CRV:17.1,18.1/rA:52SOOO1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2312544 0.0316619 0.0315676 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= 219 220 221 225 226 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 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= 17766 NPrTT= 86420 LenC2= 11070 LenP2D= 33549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.08D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 218 220 221 221 221 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1287.33813319017 -1287.09727007043 0.240863119743 -1287.95018180278 -0.852911732355 -1287.14111366688 0.809068135906 -1288.13692003081 -0.995806363930 -1288.22684471952 -0.089924688714 -1288.23725134106 -0.010406621540 -1288.23918899915 -0.001937658090 -1288.23933245306 -0.000143453904 -1288.23934150536 -0.000009052306 -1288.23955493712 -0.000213431756 -1288.23955441792 0.000000519203 -1288.23955517570 -0.000000757786 -1288.23955522716 -0.000000051462 -1288.23955524865 -0.000000021485 -1288.23955525180 -0.000000003149 -1288.23955525181 -0.000000000015 -1288.23955525186 -0.000000000045 -1288.23955525 18 1.284883915354e+03 -6.128649748121e+03 2.001402764652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679698. IVT= 243870 IEndB= 243870 NGot= 939524096 MDV= 250017471 LenX= 250017471 LenY= 249943046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.04588894e-01 2.12814598e-01 6.61534260e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017869914 0.043065454 0.008042155 -0.030994212 0.078290001 0.005312929 0.023636676 0.076790937 0.014224502 0.016483844 -0.107664261 0.131512532 0.031555705 -0.056053664 -0.155801041 0.000398414 0.002728374 0.000902337 -0.003209142 -0.000349807 -0.000082157 0.006556121 0.001719090 -0.000360279 0.003676574 0.000612858 0.000631116 0.000192579 -0.006183873 -0.000615584 0.000795969 -0.003313403 -0.000257386 -0.006773498 0.001254640 -0.000002820 -0.002588194 0.002314345 -0.001559531 -0.003392515 0.005777554 0.000205984 0.002185553 -0.004648904 0.000045873 0.004322122 -0.005580894 0.000236629 0.004379637 0.012389050 0.001348989 0.005937607 0.004037137 -0.000351016 -0.026394348 -0.027153279 -0.001640119 -0.002553691 -0.000996704 -0.000363456 -0.000017459 0.005891534 -0.006155853 0.000055586 0.005938561 0.006207575 0.000910778 -0.005818351 -0.006377477 0.000126526 -0.006162984 0.005998397 -0.000539853 -0.005844401 0.006014756 -0.001106679 -0.005744178 -0.006178073 -0.000963813 0.005667339 0.006459344 -0.000238791 0.006234359 -0.005823147 -0.000182003 0.005819419 -0.005807970 0.000106977 0.005474903 0.006149105 0.000643649 -0.005266501 -0.006608651 -0.000751947 -0.006436711 0.005611549 0.000979580 -0.005985569 0.005870327 0.000629742 -0.005626564 -0.006320930 0.000288472 0.004903501 0.006724383 0.000518701 0.006723674 -0.005300707 0.000131317 0.006416347 -0.006041998 0.000466283 0.005976685 0.006542834 -0.000696149 -0.006496293 0.005350928 -0.001124913 -0.005009735 -0.006548263 -0.001070169 -0.005814514 -0.006585821 -0.000092052 -0.006644241 0.006054062 0.000722190 0.002417026 0.006201909 0.000810971 0.003374647 -0.005699470 -0.000099999 0.006409607 -0.005658062 0.001604261 0.006074952 0.005885890 -0.000506949 -0.006158306 0.006203603 -0.000976453 -0.005370274 -0.007516313 -0.000502601 -0.005214422 0.005419410 -0.001909129 -0.005124817 -0.005385059 -0.007127999 0.002410660 0.000756695 0.003566643 -0.004050004 -0.000872630 0.155801041 0.022329153 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1288.32556676762 -1288.32559032626 -0.000023558633 -1288.32559033550 -0.000000009245 -1288.32559035703 -0.000000021532 -1288.32559041027 -0.000000053235 -1288.32559042184 -0.000000011572 -1288.32559042190 -0.000000000061 -1288.32559042195 -0.000000000051 -1288.32559042200 -0.000000000043 -1288.32559042 9 1.282636419070e+03 -6.046621495753e+03 1.962274298004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679698. IVT= 243870 IEndB= 243870 NGot= 939524096 MDV= 250017471 LenX= 250017471 LenY= 249943046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.353297 -18.833213 -18.828308 -18.815433 -18.815375 -9.971134 -9.916682 -9.909393 -9.899764 -9.894468 -9.890910 -9.888469 -9.886763 -9.885786 -9.885561 -9.884691 -9.884096 -9.883588 -9.883220 -9.877597 -7.942237 -5.962033 -5.960634 -5.960005 -1.043891 -0.950097 -0.944331 -0.936020 -0.746387 -0.731031 -0.720939 -0.705890 -0.686984 -0.666085 -0.646258 -0.625232 -0.599443 -0.572336 -0.548861 -0.533941 -0.520177 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2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74114 1.22724 0.97873 1.00473 1.19907 0.45579 1.79629 1.79618 1.79519 0.20939 0.20781 0.20993 0.68399 0.70316 0.66573 0.43166 0.24561 0.44997 1.13275 0.85896 0.97184 0.96522 0.88743 1.07010 1.33783 0.25563 0.40255 0.50547 1.13266 0.85916 0.96844 0.95935 1.30741 1.10244 0.92629 0.55391 0.41594 0.31742 1.13291 0.85880 0.98985 1.01560 1.22205 0.90333 1.12449 0.48023 0.31772 0.43062 1.13292 0.85879 0.99071 1.01035 1.05240 0.99885 1.19791 0.39538 0.37150 0.47496 1.17431 0.81421 0.72344 0.61950 0.85909 0.87934 0.91268 0.04986 0.14612 0.20830 1.17431 0.81421 0.72344 0.61971 0.85880 0.87875 0.91366 0.04979 0.14511 0.20852 1.17431 0.81421 0.72344 0.61917 0.85925 0.87991 0.91183 0.04981 0.14749 0.20650 1.17431 0.81421 0.72352 0.62005 0.85812 0.87851 0.91476 0.04949 0.14348 0.20979 1.17431 0.81421 0.72351 0.61887 0.85935 0.88042 0.91119 0.04968 0.14822 0.20524 1.17431 0.81421 0.72343 0.62128 0.85721 0.87845 0.91591 0.04921 0.14247 0.20808 1.17431 0.81421 0.72356 0.61855 0.85926 0.88076 0.91077 0.04898 0.14916 0.20236 1.17431 0.81422 0.72408 0.62075 0.85398 0.87909 0.91881 0.04459 0.13809 0.21001 1.17431 0.81422 0.72385 0.61777 0.85959 0.88099 0.91037 0.04688 0.14867 0.19615 1.17431 0.81423 0.72374 0.62585 0.84740 0.88097 0.92264 0.06000 0.13829 0.19380 1.17432 0.81423 0.72487 0.61176 0.85866 0.88052 0.90990 0.03969 0.14550 0.19382 1.17429 0.81420 0.72627 0.62469 0.83397 0.88639 0.94142 0.04147 0.12264 0.21725 1.17431 0.81428 0.72448 0.60698 0.85296 0.88311 0.91251 0.04863 0.14721 0.19225 1.17445 0.81410 0.74925 0.63740 0.74638 0.84632 0.98123 0.02096 0.09390 0.23529 1.17427 0.81436 0.72497 0.68414 0.88464 0.90015 0.91361 0.17034 0.20084 0.22925 0.51391 0.29129 0.51386 0.29243 0.51388 0.29115 0.51389 0.29182 0.51392 0.29228 0.51384 0.29240 0.51385 0.29148 0.51383 0.29012 0.51388 0.29263 0.51383 0.29337 0.51373 0.28956 0.51371 0.29107 0.51379 0.29422 0.51375 0.29439 0.51359 0.28865 0.51352 0.28669 0.51365 0.29684 0.51364 0.29717 0.51324 0.28761 0.51318 0.28531 0.51351 0.29895 0.51354 0.29881 0.51183 0.26570 0.51119 0.26231 0.51418 0.29097 0.51417 0.29120 0.51267 0.25161 0.51173 0.24360 0.51094 0.27945 0.51095 0.27935 0.51141 0.27348 0.47302 0.14152 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.198403 -0.387794 -0.543002 -0.475603 -0.483776 -0.386844 -0.386293 -0.385924 -0.386240 -0.385004 -0.384554 -0.381923 -0.377925 -0.372800 -0.381228 -0.353268 -0.382592 -0.356707 -0.299294 -0.696566 0.194795 0.193711 0.194970 0.194285 0.193801 0.193760 0.194677 0.196056 0.193488 0.192806 0.196706 0.195219 0.191990 0.191854 0.197758 0.199790 0.189504 0.189197 0.199152 0.201513 0.187535 0.187652 0.222471 0.226503 0.194848 0.194634 0.235718 0.244675 0.209602 0.209696 0.215109 0.385462 0.00000 -1.66084296e+00 2.81042715e-01 7.72232788e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2214 0.7143 1.9628 4.7099 -192.0945 -141.5606 -130.8188 6.6038 20.7970 3.2451 -37.2699 13.2640 24.0059 6.6038 20.7970 3.2451 -653.8713 2.1304 29.9472 -78.1032 74.8533 210.6072 -12.9545 7.5816 11.1063 21.6664 -47978.1455 -533.6889 -370.3581 464.6400 2374.0406 2.9491 23.0227 340.6463 21.3417 -7497.7289 -6703.0040 -149.3346 280.3975 128.5877 67.8384 0 -1288.3255904 4.207E-9 1.277E-5 -27.709258,9.8614844,17.8477735,4.9097881,15.4620527,2.4126467 C01 [X(C15H32O4S1)] -1.660843 0.2810427 0.7722328 @ -0.000064319 0.000010894 -0.000071585 0.000060856 -0.000024489 0.000008064 -0.000019371 -0.000005726 0.000081577 0.000014841 0.000007459 0.000013786 0.000007318 0.000020358 -0.000016860 -0.000001513 0.000006317 0.000005332 -0.000001006 0.000000627 0.000002665 -0.000000216 0.000007633 0.000002103 0.000008701 -0.000002607 0.000003926 0.000000139 -0.000010431 0.000004841 0.000000902 0.000007047 0.000001011 0.000000023 0.000009172 0.000001109 -0.000006555 -0.000007770 -0.000002345 0.000004484 0.000003259 0.000000223 0.000020332 0.000018480 0.000000095 -0.000000890 -0.000000234 0.000004853 -0.000023083 -0.000000526 0.000001566 -0.000005857 -0.000006046 0.000004442 0.000004999 -0.000003231 0.000005071 0.000004781 0.000006806 -0.000004503 -0.000003081 -0.000002175 0.000000830 0.000003387 -0.000003701 -0.000007736 0.000002098 0.000000494 -0.000000645 -0.000001809 0.000000694 -0.000000868 -0.000002884 0.000001566 -0.000001679 0.000000956 -0.000003952 0.000000641 -0.000000447 -0.000002355 -0.000004535 -0.000001192 -0.000001389 -0.000001491 -0.000001466 -0.000000501 -0.000002387 0.000001599 0.000000772 -0.000005660 0.000000794 -0.000004541 0.000002564 -0.000001587 0.000002378 -0.000000170 -0.000001271 0.000001460 -0.000000738 0.000002101 -0.000002593 0.000001087 0.000001575 0.000000102 -0.000003157 -0.000001514 -0.000001303 -0.000000842 0.000000010 -0.000002613 0.000000373 0.000000324 -0.000002145 -0.000006147 -0.000001058 0.000000065 0.000002883 -0.000000368 -0.000004401 0.000001858 0.000001093 0.000000880 0.000001971 -0.000001543 0.000002565 -0.000002077 -0.000000068 0.000000930 -0.000004501 -0.000001845 -0.000003148 0.000000549 0.000001819 -0.000002206 -0.000001238 -0.000001162 0.000001774 -0.000006598 0.000006744 0.000000978 0.000007379 -0.000001607 -0.000000763 0.000000007 0.000000528 0.000000865 -0.000000093 -0.000001657 0.000001230 0.000001882 0.000003012 -0.000001758 0.000001907 -0.000006048 -0.000014205 -0.000018742 276.2230999999998 AuxInfo=1/0/N:20,18,16,14,12,10,8,6,7,9,11,13,15,17,19,3,4,5,2,1/E:(17,18)/CRV:17.1,18.1/rA:52SOOO1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000061596 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C15H32O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2230999999998 0 1 AuxInfo=1/0/N:20,18,16,14,12,10,8,6,7,9,11,13,15,17,19,3,4,5,2,1/E:(17,18)/CRV:17.1,18.1/rA:52SOOO1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8171.inp" -scrdir="/scratch/" chk=000061596-Freq.chk nprocshared=8 mem=31GB #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 000061596 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000328 0.000075 0.065273 0.023997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.401941e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.3851932342 272 620 272 85 85 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 C15H32O4S 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 0 276.2230999999998 AuxInfo=1/0/N:20,18,16,14,12,10,8,6,7,9,11,13,15,17,19,3,4,5,2,1/E:(17,18)/CRV:17.1,18.1/rA:52SOOO1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s2s17;s18;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2312544 0.0316619 0.0315676 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= 17766 NPrTT= 86420 LenC2= 11070 LenP2D= 33549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 1.08D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 223 223 223 223 223 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1287.40412009211 -1287.66499848577 -0.260878393664 -1287.60843322791 0.056565257861 -1285.46205284255 2.146380385363 -1285.46186359693 0.000189245622 -1286.14945386855 -0.687590271626 -1287.24530455629 -1.095850687738 -1279.05122070870 8.194083847588 -1287.66441277076 -8.613192062058 -1288.04919062007 -0.384777849313 -1287.96470136040 0.084489259671 -1288.27507962053 -0.310378260124 -1288.32276671676 -0.047687096231 -1288.32484820086 -0.002081484103 -1288.32534908288 -0.000500882024 -1288.32551673616 -0.000167653280 -1288.32552326478 -0.000006528619 -1288.32552343870 -0.000000173915 -1288.32552344750 -0.000000008804 -1288.32552344910 -0.000000001595 -1288.32552344920 -0.000000000103 -1288.32552344919 0.000000000009 -1288.32552345 22 1.282636737656e+03 -6.046622032789e+03 1.962274578450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680702. IVT= 244874 IEndB= 244874 NGot= 4160749568 MDV= 3471241939 LenX= 3471241939 LenY= 3471167514 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699451121. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.04D+02 7.64D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.19D+02 5.89D+00. 156 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.10D+00 2.13D-01. 153 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 6.96D-04 5.30D-03. 63 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 8.26D-08 2.25D-05. 6 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 6.00D-12 4.35D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.25D-15 5.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 693 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.523 2.900 175.337 2.165 1.806 167.626 408.957 10.393 364.312 -2.579 11.036 337.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2552.800S Sat Jun 3 10:12:21 2017 -88.35329 -18.83321 -18.82830 -18.81543 -18.81537 -9.97114 -9.91668 -9.90939 -9.89976 -9.89447 -9.89091 -9.88847 -9.88676 -9.88578 -9.88556 -9.88468 -9.88409 -9.88358 -9.88321 -9.87759 -7.94223 -5.96203 -5.96063 -5.96000 -1.04389 -0.95010 -0.94433 -0.93602 -0.74638 -0.73103 -0.72094 -0.70589 -0.68698 -0.66608 -0.64626 -0.62523 -0.59944 -0.57234 -0.54886 -0.53394 -0.52018 -0.51505 -0.51204 -0.50758 -0.50547 -0.48225 -0.45514 -0.44748 -0.43138 -0.42297 -0.41072 -0.40045 -0.39538 -0.39062 -0.38414 -0.37653 -0.37531 -0.37211 -0.35914 -0.35511 -0.35173 -0.34406 -0.33494 -0.32822 -0.31858 -0.31670 -0.31172 -0.30390 -0.30210 -0.29947 -0.29778 -0.29360 -0.29038 -0.28768 -0.28469 -0.28174 -0.28047 -0.28002 -0.27620 -0.27541 -0.27448 -0.27133 -0.26950 -0.26882 -0.24963 -0.16127 -0.09547 -0.05316 0.00837 0.02880 0.05090 0.07462 0.08180 0.08350 0.08523 0.08884 0.09241 0.10029 0.10701 0.11186 0.12512 0.12666 0.12934 0.13931 0.14471 0.14623 0.14727 0.15224 0.15354 0.15696 0.16487 0.16811 0.16840 0.16996 0.17887 0.18165 0.18355 0.18508 0.18794 0.19180 0.19453 0.19775 0.19946 0.20043 0.20224 0.20281 0.21774 0.22336 0.22599 0.22968 0.23467 0.23811 0.24637 0.25015 0.25555 0.26794 0.27432 0.27520 0.27935 0.28097 0.29247 0.30196 0.30201 0.30664 0.30906 0.30983 0.31087 0.31382 0.33106 0.33648 0.33871 0.34161 0.36073 0.36531 0.36844 0.37474 0.38700 0.38855 0.39964 0.40317 0.41939 0.42454 0.43622 0.43969 0.44424 0.45919 0.46319 0.46567 0.47487 0.48206 0.49156 0.49768 0.50676 0.51287 0.51763 0.52059 0.52756 0.53022 0.54995 0.55251 0.55728 0.58230 0.58594 0.59511 0.61650 0.63663 0.64080 0.65270 0.69904 0.72637 0.72826 0.75717 0.76524 0.79977 0.81761 0.83221 0.84167 0.84877 0.86313 0.87095 0.89834 0.92020 0.93134 0.94116 0.95283 0.95893 0.96220 0.97613 0.98083 0.98236 0.98720 0.99909 1.00379 1.01341 1.02452 1.02530 1.02918 1.07206 1.08121 1.08923 1.09315 1.09912 1.11520 1.12153 1.13343 1.14729 1.15068 1.15470 1.16457 1.17267 1.17614 1.17779 1.17908 1.18698 1.20139 1.22829 1.23505 1.26930 1.27581 1.32417 1.35412 1.36745 1.40046 1.44482 1.46331 1.51562 1.57453 1.70424 4.96523 4.98891 5.03494 7.12893 22.46490 22.50091 22.53552 22.55956 22.57963 22.59862 22.61686 22.63313 22.64704 22.65981 22.67139 22.68118 22.68885 22.69317 22.69493 41.32580 41.37165 41.38813 41.48547 191.33018 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.198438 -0.387825 -0.543004 -0.475608 -0.483779 -0.386900 -0.386365 -0.385936 -0.386245 -0.385032 -0.384525 -0.381903 -0.377883 -0.372810 -0.381170 -0.353238 -0.382485 -0.356648 -0.299348 -0.696580 0.194825 0.193729 0.194986 0.194309 0.193816 0.193765 0.194676 0.196066 0.193502 0.192818 0.196689 0.195213 0.191987 0.191852 0.197728 0.199775 0.189503 0.189202 0.199127 0.201478 0.187528 0.187643 0.222435 0.226474 0.194834 0.194617 0.235727 0.244691 0.209598 0.209690 0.215104 0.385460 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 S O O O O C C C C C C C C C C C C C C C 1.198438 -0.387825 -0.157545 -0.475608 -0.483779 0.001655 0.002930 0.001644 0.004497 0.001288 0.007377 0.001936 0.019620 0.005894 0.019436 0.021932 0.066425 0.032802 0.181069 -0.062188 0.00000 -1.66971925e+00 9.47227853e-02 7.97869172e-01 3.16523306e+02 2.89960179e+00 1.75336808e+02 2.16498110e+00 1.80579307e+00 1.67625901e+02 -39.2008 -4.6699 -1.9408 -0.0019 0.0016 0.0021 9.8961 11.7317 16.8506 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 -25.9162 10.3583 11.6046 22.4232 32.9945 36.6542 41.7040 61.2099 65.5861 74.8251 88.3525 89.5562 103.2194 113.2597 116.5253 122.0455 133.6647 138.2190 154.5256 157.3874 167.1691 181.5324 205.1709 223.6417 227.7474 248.7835 284.0921 289.4257 309.9374 328.6260 357.7311 377.9396 414.4774 441.9910 461.6218 495.1101 503.9230 539.9438 592.0188 720.3473 721.5486 723.5028 728.8779 740.0288 757.7805 781.7695 812.2037 848.9254 862.7731 886.9974 887.7832 890.0856 931.9423 967.9143 971.3289 975.9248 980.7976 1000.5935 1008.2062 1013.1132 1031.9220 1036.2757 1046.1690 1058.0508 1069.4370 1076.3101 1079.2237 1082.3848 1082.8627 1090.6475 1104.2572 1123.7643 1150.6642 1179.9480 1193.0397 1198.8209 1213.2346 1221.5718 1233.9229 1244.4005 1253.3427 1265.3331 1268.4754 1275.9063 1278.8409 1284.2052 1286.0858 1286.5012 1292.2256 1294.0554 1299.7258 1300.2125 1306.0716 1323.9897 1338.5841 1346.9373 1350.1032 1352.7688 1355.8202 1356.4139 1357.6519 1387.3654 1458.5024 1459.3096 1461.1820 1461.5316 1463.8924 1464.1863 1465.5234 1468.3534 1472.2198 1476.1446 1476.5673 1479.9381 1483.5398 1487.0180 1488.2894 1489.9151 2948.5605 2948.7731 2949.8488 2950.3302 2951.4626 2952.6620 2955.2730 2958.0494 2960.9238 2964.4184 2967.6530 2968.5806 2971.1888 2981.3783 2983.3499 2986.4092 2990.5907 2994.4088 2995.8505 3001.9186 3003.7090 3008.9727 3016.9914 3025.2393 3032.9499 3039.4132 3044.0946 3056.3470 3067.5378 3070.1328 3082.9196 3473.0877 1.8684 4.9331 4.9736 4.7649 2.0408 3.7311 4.3387 3.5144 1.6857 4.7462 1.8514 2.8360 5.5361 1.7601 2.9653 4.0737 1.8893 2.2364 1.9901 2.0776 3.7248 1.9175 4.3091 5.6957 1.1211 4.1413 2.3999 4.0716 4.9340 11.2781 3.6901 5.2200 3.9740 4.3209 3.3241 3.3907 2.9978 10.9910 12.5561 1.0619 1.0586 1.0712 1.0876 1.1071 1.1294 1.1553 1.1877 1.2198 15.7288 1.9545 5.3263 1.3363 1.2199 3.5064 1.4674 3.4962 3.7620 3.8461 1.3917 2.6217 3.5519 1.0783 3.2586 3.0201 2.6420 2.5627 2.1357 2.1800 2.2152 2.4813 1.8619 3.0456 1.3667 1.8974 1.5800 1.3012 1.4872 1.3049 1.3853 1.2988 1.3059 1.2902 1.1982 1.1047 1.0354 1.0669 1.2965 1.1187 1.0880 1.1140 1.1101 1.1127 1.3186 1.3598 1.4191 1.5464 1.5411 1.6873 1.4893 1.5653 1.5290 1.2169 1.0726 1.0738 1.0710 1.0723 1.0677 1.0652 1.0722 1.0838 1.0849 1.0762 1.0520 1.0879 1.0905 1.0916 1.0942 1.0978 1.0584 1.0584 1.0587 1.0588 1.0591 1.0592 1.0593 1.0591 1.0589 1.0586 1.0587 1.0583 1.0364 1.0959 1.0966 1.0977 1.0990 1.0563 1.1005 1.1019 1.0572 1.1034 1.1045 1.1050 1.1050 1.1048 1.1045 1.1059 1.1007 1.0992 1.1089 1.0662 0.0007 0.0003 0.0004 0.0014 0.0013 0.0030 0.0044 0.0078 0.0043 0.0157 0.0085 0.0134 0.0348 0.0133 0.0237 0.0358 0.0199 0.0252 0.0280 0.0303 0.0613 0.0372 0.1069 0.1678 0.0343 0.1510 0.1141 0.2009 0.2793 0.7176 0.2782 0.4393 0.4022 0.4973 0.4173 0.4897 0.4485 1.8879 2.5928 0.3246 0.3247 0.3304 0.3404 0.3572 0.3821 0.4160 0.4616 0.5179 6.8983 0.9060 2.4734 0.6238 0.6242 1.9355 0.8157 1.9619 2.1322 2.2688 0.8335 1.5854 2.2284 0.6823 2.1013 1.9920 1.7803 1.7492 1.4656 1.5048 1.5304 1.7390 1.3376 2.2661 1.0662 1.5564 1.3250 1.1018 1.2898 1.1473 1.2427 1.1850 1.2087 1.2171 1.1359 1.0596 0.9977 1.0367 1.2634 1.0909 1.0704 1.0991 1.1048 1.1083 1.3253 1.4044 1.4982 1.6530 1.6550 1.8193 1.6130 1.6968 1.6605 1.3800 1.3444 1.3473 1.3472 1.3495 1.3481 1.3454 1.3568 1.3767 1.3854 1.3816 1.3513 1.4039 1.4141 1.4222 1.4280 1.4358 5.4216 5.4224 5.4278 5.4302 5.4357 5.4408 5.4507 5.4601 5.4699 5.4813 5.4934 5.4950 5.3904 5.7391 5.7503 5.7679 5.7912 5.5805 5.8192 5.8507 5.6200 5.8861 5.9232 5.9584 5.9890 6.0134 6.0302 6.0864 6.1023 6.1045 6.2097 7.5776 0.8458 0.2776 0.2915 0.5453 0.1047 0.4829 0.4425 0.1452 0.4722 0.7492 0.1894 0.6579 0.4239 0.4322 1.0399 0.8583 0.2355 0.2157 0.0209 0.4108 11.5699 30.2097 10.4935 1.7517 0.0003 16.2568 56.7478 10.3207 3.1361 12.9231 1.7382 29.6920 4.0767 21.3164 1.0423 6.9636 0.2743 77.6656 170.9965 9.8966 19.9990 0.3406 0.0961 4.1967 0.1865 1.8696 0.0561 1.6722 136.3899 5.1743 16.8135 3.1495 0.0852 58.2358 1.7593 2.4356 2.4268 2.8070 0.4897 0.4648 4.4147 0.0607 8.9160 1.5934 1.0692 1.5368 0.8315 0.0388 0.9491 10.6122 62.9498 26.3743 1.3394 1.1962 8.0481 40.2178 0.2587 1.7319 0.1077 2.7706 0.0419 0.9725 0.0280 0.0783 0.3196 0.0035 0.8519 0.0955 0.1576 0.0678 0.0092 0.0395 0.6781 0.2418 1.1427 1.3757 1.2599 0.8369 1.4999 0.0924 1.3925 11.2279 0.0206 0.0570 0.0029 0.1195 1.8981 0.3929 3.6887 0.7208 3.8230 3.1087 9.5581 5.4385 0.7217 8.7260 10.6637 48.0447 0.0123 0.0641 0.0352 0.2163 0.1480 0.3715 2.0221 2.6261 1.0292 57.4197 87.5591 275.4062 39.2804 0.0799 0.0526 0.0563 0.0204 13.7836 0.0686 0.1899 41.9725 0.0407 0.9837 0.4950 12.4250 11.4806 350.8441 19.6818 99.1290 55.6191 60.4863 64.4149 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 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