Gaussian 09 GINC-KIMIK2029 CBGUSER 000229590 EM64L-G09RevD.01 5-Jan-2018 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 340.2868999999998 0 1 AuxInfo=1/0/N:18,19,20,21,22,23,16,17,12,13,14,15,10,11,9,5,6,7,8,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:16.1,17.1,18.1,19.1/rA:55SSOOO1O1O1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s3s9;s4s9;s1s10;s2s11;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18194.inp" -scrdir="/scratch/" chk=000229590.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 000229590 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 32 32 16 16 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 31.9720718 15.9949146 15.9949146 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 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 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 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 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 3 5 6 14 4 7 8 15 12 13 12 13 16 17 14 18 19 20 15 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 1.6937 1.4575 1.4392 1.7216 1.6937 1.4575 1.4392 1.7216 1.4415 1.4414 1.5506 1.5506 1.5346 1.5346 1.5522 1.5376 1.536 1.5414 1.5522 1.5376 1.536 1.5414 1.1042 1.1083 1.1043 1.1083 1.1104 1.134 1.1104 1.134 1.0958 1.0938 1.0992 1.0958 1.0938 1.0992 1.0956 1.1055 1.0962 1.0948 1.0945 1.1019 1.095 1.0946 1.0966 1.0962 1.1055 1.0956 1.1019 1.0945 1.0948 1.0966 1.0946 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 3 3 3 5 5 6 4 4 4 7 7 8 1 2 12 12 12 13 13 16 14 14 14 18 18 19 15 15 15 21 21 22 3 3 3 9 9 24 4 4 4 9 9 26 1 1 1 10 10 28 2 2 2 11 11 30 9 9 9 32 32 33 9 9 9 35 35 36 10 10 10 38 38 39 10 10 10 41 41 42 10 10 10 44 44 45 11 11 11 47 47 48 11 11 11 50 50 51 11 11 11 53 53 54 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 6 14 6 14 14 7 8 15 8 15 15 12 13 13 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 105.2043 106.4787 98.5315 117.5052 112.9177 113.6993 105.2123 106.4695 98.538 117.5083 112.9163 113.6935 117.9687 117.9774 109.8524 108.1592 109.9051 109.9084 108.1575 110.8565 110.0651 110.0925 107.8907 110.0851 109.2199 109.4483 110.0651 110.0938 107.89 110.0857 109.2186 109.4484 107.1054 106.3984 110.5108 111.7754 110.5079 110.4159 107.1173 106.3884 110.5171 111.7699 110.5072 110.4143 114.5555 112.0481 110.1415 109.1395 108.0982 102.0647 114.5572 112.0456 110.1448 109.1372 108.0898 102.0735 111.2814 112.2654 110.7325 107.3344 106.7568 108.2337 111.2819 112.2645 110.7329 107.333 106.7597 108.2323 111.1395 111.8598 113.0261 107.012 106.3255 107.1114 111.3549 112.0076 112.4855 107.2653 106.8139 106.5731 111.2795 111.8593 111.5715 107.2046 107.3818 107.2929 113.0274 111.8564 111.1385 107.1099 106.3283 107.0143 112.4867 112.0073 111.3555 106.5702 106.8151 107.2654 111.5706 111.8595 111.2795 107.2935 107.3814 107.2052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 5 6 14 3 3 3 5 5 5 6 6 6 7 8 15 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 13 13 13 16 16 16 17 17 17 12 12 12 16 16 16 17 17 17 12 12 12 13 13 13 17 17 17 12 12 12 13 13 13 16 16 16 18 18 18 19 19 19 20 20 20 14 14 14 19 19 19 20 20 20 14 14 14 18 18 18 20 20 20 14 14 14 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 15 15 15 22 22 22 23 23 23 15 15 15 21 21 21 23 23 23 15 15 15 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 14 14 14 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 15 15 15 12 12 12 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 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 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 12 12 12 10 28 29 10 28 29 10 28 29 13 13 13 11 30 31 11 30 31 11 30 31 9 24 25 9 26 27 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 2 30 31 2 30 31 2 30 31 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 30.4648 -94.9487 147.1326 170.1814 45.1548 -67.7213 -79.2489 155.7244 42.8483 57.9036 -67.123 -179.9991 30.3843 -95.0323 147.0556 170.1833 45.1606 -67.7267 -79.2351 155.7422 42.8548 57.9145 -67.1082 -179.9956 -145.3723 94.9473 -24.9421 -145.2945 95.0306 -24.8543 58.8235 174.9921 -61.6084 178.7861 -65.0454 58.3541 -60.065 56.1035 179.503 58.8797 175.0403 -61.5668 -60.013 56.1476 179.5405 178.8372 -65.0022 58.3907 173.9696 53.6391 -67.4579 -66.103 173.5664 52.4695 53.4125 -66.9181 171.9849 -66.0919 173.5795 52.4847 173.9837 53.6551 -67.4397 53.4236 -66.9049 172.0002 51.8489 178.392 -71.3539 -69.6788 56.8642 167.1184 170.939 -62.5179 47.7362 168.5518 49.0069 -71.9891 -69.916 170.5391 49.543 50.2773 -69.2676 169.7364 177.217 -62.6671 57.3505 55.7012 175.8171 -64.1653 -64.354 55.7619 175.7795 178.9723 59.0872 -61.1123 -61.4013 178.7136 58.5141 59.1822 -60.7028 179.0977 51.877 178.416 -71.3249 -69.6524 56.8866 167.1457 170.965 -62.4959 47.7632 -71.9349 49.0576 168.6024 49.5993 170.5918 -69.8634 169.7923 -69.2153 50.3295 57.3569 -62.6576 177.2262 -64.1602 175.8253 55.7091 175.7858 55.7713 -64.3449 -61.0923 59.1074 178.9935 58.5329 178.7327 -61.3813 179.1165 -60.6837 59.2023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 330 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 55 55 55 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= 22155 NPrTT= 107530 LenC2= 19574 LenP2D= 57983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.10D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00230 0.00248 0.00268 0.00289 0.00290 0.00303 0.00308 0.00325 0.00414 0.00480 0.00520 0.01192 0.01226 0.01413 0.01874 0.03312 0.03848 0.03884 0.04061 0.04340 0.04392 0.04547 0.04668 0.04778 0.04819 0.04906 0.05166 0.05322 0.05328 0.05373 0.05378 0.05420 0.05430 0.05443 0.05448 0.05522 0.05553 0.05579 0.05594 0.05598 0.05604 0.05610 0.05619 0.05634 0.05638 0.05702 0.05724 0.06184 0.07293 0.07429 0.08092 0.08337 0.09098 0.09334 0.11186 0.11215 0.11312 0.11663 0.12313 0.12532 0.13830 0.13908 0.14139 0.14318 0.14638 0.14905 0.14939 0.15318 0.15837 0.15944 0.15981 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16008 0.16018 0.16041 0.16052 0.16098 0.16318 0.16512 0.16588 0.16742 0.18707 0.19892 0.20185 0.23353 0.23495 0.24180 0.24995 0.25060 0.27151 0.27484 0.27652 0.28325 0.28416 0.28513 0.28744 0.29008 0.29019 0.29058 0.29187 0.30156 0.30246 0.31148 0.32136 0.32554 0.32780 0.32789 0.32873 0.33079 0.33215 0.33219 0.33311 0.33439 0.33618 0.33661 0.33768 0.33777 0.34058 0.34094 0.34110 0.34139 0.34149 0.34163 0.34174 0.34202 0.34243 0.34255 0.34259 0.34287 0.34290 0.34297 0.34319 0.34378 0.34394 0.36021 0.36375 0.39398 0.39809 0.42572 0.47806 0.49803 0.92946 0.93113 1.00947 1.16000 RFO step: Lambda=-5.75717286D-08. 1 2 0.00077763 0.00000032 0.00000016 0.00000003 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 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 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0.00012 0.00010 0.00005 0.00008 0.00007 0.00004 0.00007 0.00006 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00011 0.00006 0.00006 0.00010 0.00005 0.00005 3.57528 3.08441 3.05469 3.67888 3.57530 3.08440 3.05469 3.67906 2.79217 2.79213 2.93240 2.93239 2.93026 2.93023 2.90754 2.93085 2.93062 2.95294 2.90754 2.93084 2.93065 2.95291 2.09113 2.09457 2.09113 2.09457 2.08455 2.09001 2.08456 2.09000 2.08959 2.08951 2.08624 2.08958 2.08950 2.08622 2.08771 2.08853 2.08878 2.08828 2.09095 2.08605 2.08885 2.08961 2.08819 2.08878 2.08852 2.08771 2.08605 2.09094 2.08826 2.08819 2.08961 2.08886 1.87576 1.92264 1.63476 2.04779 1.95198 1.98286 1.87573 1.92258 1.63484 2.04779 1.95184 1.98301 1.99823 1.99808 1.92769 1.87915 1.92631 1.92632 1.87917 1.92567 1.94992 1.94752 1.81494 1.92939 1.90583 1.91250 1.94992 1.94744 1.81506 1.92936 1.90587 1.91246 1.89446 1.89969 1.91362 1.92380 1.91463 1.91740 1.89434 1.89981 1.91357 1.92386 1.91466 1.91737 1.99150 1.76501 1.74317 1.98557 2.00387 1.94677 1.99137 1.76507 1.74303 1.98556 2.00409 1.94671 1.92202 1.93532 1.94169 1.88244 1.88157 1.89897 1.92195 1.93539 1.94163 1.88243 1.88158 1.89903 1.91292 1.94246 1.94746 1.88996 1.88042 1.88864 1.91621 1.93783 1.94473 1.88310 1.89309 1.88718 1.90202 1.94912 1.94525 1.88148 1.89234 1.89175 1.94744 1.94249 1.91295 1.88862 1.88041 1.88995 1.94471 1.93783 1.91623 1.88720 1.89306 1.88311 1.94532 1.94911 1.90202 1.89175 1.89228 1.88148 0.50206 -1.74809 2.49638 2.85268 0.71389 -1.28384 -1.50234 2.64206 0.64432 0.86504 -1.27375 3.01170 0.50288 -1.74721 2.49708 2.85258 0.71383 -1.28382 -1.50246 2.64197 0.64432 0.86493 -1.27382 3.01171 -2.52015 1.66888 -0.42891 -2.52079 1.66817 -0.42962 1.10979 -3.09432 -0.98082 -3.06899 -0.98992 1.12359 -0.96620 1.11288 -3.05680 1.10947 -3.09454 -0.98102 -0.96649 1.11268 -3.05698 -3.06931 -0.99013 1.12339 3.11425 1.03213 -1.08382 -1.06367 3.13739 1.02144 1.01105 -1.07107 3.09616 -1.06399 3.13708 1.02105 3.11393 1.03180 -1.08422 1.01070 -1.07142 3.09574 0.90462 2.91772 -1.09289 -1.26527 0.74783 3.02041 2.95791 -1.31217 0.96041 2.98249 0.89237 -1.21930 -1.12070 3.07237 0.96070 0.98460 -1.10551 3.06600 -3.09912 -1.01832 1.08642 1.00270 3.08350 -1.09494 -1.09862 0.98218 3.08692 3.09255 1.01587 -1.10289 -1.10706 3.09945 0.98068 1.00854 -1.06813 3.09628 0.90446 2.91755 -1.09293 -1.26531 0.74777 3.02048 2.95788 -1.31222 0.96049 -1.21913 0.89252 2.98267 0.96074 3.07239 -1.12065 3.06600 -1.10553 0.98461 1.08586 -1.01890 -3.09972 -1.09542 3.08301 1.00218 3.08644 0.98168 -1.09914 -1.10310 1.01572 3.09238 0.98057 3.09938 -1.10714 3.09613 -1.06824 1.00842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000010 0.004000 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.339385e-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 1 1 1 1 2 2 2 2 3 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 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 3 5 6 14 4 7 8 15 12 13 12 13 16 17 14 18 19 20 15 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 1.8919 1.6322 1.6165 1.9469 1.8919 1.6322 1.6165 1.947 1.4775 1.4775 1.5518 1.5518 1.5506 1.5506 1.5386 1.5509 1.5508 1.5626 1.5386 1.5509 1.5508 1.5626 1.1066 1.1084 1.1066 1.1084 1.1031 1.106 1.1031 1.106 1.1058 1.1057 1.104 1.1058 1.1057 1.104 1.1048 1.1052 1.1053 1.1051 1.1065 1.1039 1.1054 1.1058 1.105 1.1053 1.1052 1.1048 1.1039 1.1065 1.1051 1.105 1.1058 1.1054 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 3 3 3 5 5 6 4 4 4 7 7 8 1 2 12 12 12 13 13 16 14 14 14 18 18 19 15 15 15 21 21 22 3 3 3 9 9 24 4 4 4 9 9 26 1 1 1 10 10 28 2 2 2 11 11 30 9 9 9 32 32 33 9 9 9 35 35 36 10 10 10 38 38 39 10 10 10 41 41 42 10 10 10 44 44 45 11 11 11 47 47 48 11 11 11 50 50 51 11 11 11 53 53 54 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 6 14 6 14 14 7 8 15 8 15 15 12 13 13 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 107.4704 110.1504 93.6607 117.3394 111.8451 113.6065 107.4695 110.1445 93.6686 117.3402 111.8354 113.615 114.4962 114.4879 110.4495 107.6677 110.3676 110.367 107.6727 110.3326 111.7173 111.588 103.9877 110.5466 109.1975 109.5781 111.719 111.5835 103.9939 110.5441 109.1993 109.5761 108.5513 108.8443 109.6453 110.223 109.6985 109.854 108.547 108.8473 109.6446 110.2238 109.7026 109.8511 114.1029 101.1163 99.8717 113.7742 114.8114 111.5485 114.097 101.1198 99.8645 113.7726 114.8236 111.5452 110.1212 110.8875 111.2506 107.8549 107.8078 108.8032 110.1195 110.8899 111.2475 107.8541 107.8078 108.8064 109.6047 111.294 111.5791 108.2863 107.7413 108.2111 109.7884 111.03 111.4256 107.8941 108.4673 108.1267 108.9782 111.6767 111.4551 107.8007 108.4208 108.3908 111.5773 111.296 109.6062 108.2104 107.7406 108.2859 111.4246 111.0303 109.7896 108.1278 108.465 107.8948 111.4585 111.6762 108.9784 108.3913 108.4174 107.8002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 5 6 14 3 3 3 5 5 5 6 6 6 7 8 15 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 13 13 13 16 16 16 17 17 17 12 12 12 16 16 16 17 17 17 12 12 12 13 13 13 17 17 17 12 12 12 13 13 13 16 16 16 18 18 18 19 19 19 20 20 20 14 14 14 19 19 19 20 20 20 14 14 14 18 18 18 20 20 20 14 14 14 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 15 15 15 22 22 22 23 23 23 15 15 15 21 21 21 23 23 23 15 15 15 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 14 14 14 14 14 14 14 14 14 4 4 4 15 15 15 15 15 15 15 15 15 12 12 12 13 13 13 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 14 14 14 14 14 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 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 12 12 12 10 28 29 10 28 29 10 28 29 13 13 13 11 30 31 11 30 31 11 30 31 9 24 25 9 26 27 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 2 30 31 2 30 31 2 30 31 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 28.7535 -100.175 143.0229 163.4565 40.9097 -73.5548 -86.0716 151.3816 36.9171 49.5857 -72.961 172.5745 28.7936 -100.1312 143.0553 163.4527 40.9086 -73.5514 -86.075 151.3809 36.921 49.5822 -72.9619 172.5782 -144.3593 95.6535 -24.5367 -144.4369 95.5758 -24.6122 63.589 -177.2864 -56.2004 -175.8407 -56.7161 64.3699 -55.3604 63.7642 -175.1498 63.5833 -177.2907 -56.2052 -55.3595 63.7665 -175.148 -175.8424 -56.7165 64.3691 178.4212 59.1255 -62.1105 -60.9566 179.7478 58.5117 57.9188 -61.3768 177.3871 -60.9738 179.7311 58.4915 178.4005 59.1054 -62.1343 57.8959 -61.3992 177.3612 51.846 167.1791 -62.5943 -72.4788 42.8543 173.0809 169.4903 -75.1766 55.05 170.8849 51.1291 -69.8584 -64.2091 176.0351 55.0475 56.4169 -63.3389 175.6736 -177.5644 -58.344 62.2489 57.4561 176.6765 -62.7306 -62.9427 56.2778 176.8706 177.1937 58.2092 -63.1898 -63.4313 177.5842 56.1852 57.7852 -61.1993 177.4017 51.836 167.1684 -62.5994 -72.4834 42.8491 173.0813 169.4867 -75.1808 55.0514 -69.856 51.1309 170.8884 55.0435 176.0304 -64.2121 175.6666 -63.3465 56.411 62.2136 -58.3802 -177.6024 -62.7629 176.6434 57.4212 176.8391 56.2453 -62.9769 -63.2048 58.1968 177.1806 56.1762 177.5779 -63.4383 177.3895 -61.2088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.2868999999998 AuxInfo=1/0/N:18,19,20,21,22,23,16,17,12,13,14,15,10,11,9,5,6,7,8,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:16.1,17.1,18.1,19.1/rA:55SSOOO1O1O1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s3s9;s4s9;s1s10;s2s11;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2339088 0.2182036 0.1395035 -18.76454 -18.76035 -18.76033 -9.95155 -9.95153 -9.93830 -9.93829 -9.93503 -9.93502 -9.92691 -9.89190 -9.89189 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0.00001 -0.00087 0.00001 -0.00005 0.00001 -0.00042 -0.00051 0.00257 -0.00030 -0.00011 0.00001 -0.00072 -0.00020 -0.00099 -0.00463 -0.00489 0.00017 0.00194 0.00105 0.00095 -0.00586 -0.00465 0.00212 0.00873 -0.00928 0.00508 0.00738 -0.00442 0.01060 0.00037 -0.00815 -0.00422 0.00113 0.00687 0.00786 0.00492 -0.02434 -0.00719 -0.01642 0.01306 0.00114 0.01021 0.00349 0.00167 -0.01217 0.02539 0.02583 -0.00072 0.00126 -0.02454 0.00580 0.04889 0.00801 0.01080 0.00639 0.00595 -0.01920 0.10661 0.11724 0.03822 0.01626 -0.05052 -0.01156 -0.02193 -0.01086 0.00020 0.03118 -0.02690 -0.01113 0.00289 -0.04986 -0.04870 -0.01529 -0.02084 -0.00849 -0.01888 0.00596 -0.01131 -0.02132 0.02560 -0.00833 -0.00592 -0.00558 0.01005 -0.01522 -0.05255 0.18088 0.11737 -0.26987 0.03313 -0.05718 0.12905 -0.16654 -0.23377 -0.03257 0.17728 -0.02187 0.17399 0.12859 0.33633 -0.02842 0.08978 -0.10654 -0.02825 -0.19231 -0.39645 -0.41595 0.32666 0.00350 0.00592 0.47874 -0.23434 0.45958 -0.24112 0.12077 0.44646 0.06941 0.11189 -0.94071 -0.23706 -0.22548 -0.00610 0.36712 0.76803 -0.16379 -0.16122 -0.31686 -0.77981 -0.72390 0.67555 0.63216 -0.19854 -0.32054 0.15679 -0.15268 0.21572 -0.20869 0.03295 -0.07748 -0.05395 0.14892 0.13174 -0.01702 0.16489 -0.51406 0.24043 -0.24350 0.36732 -0.11078 -0.34851 0.03996 -0.22783 0.10266 -0.45606 -0.22248 -0.12342 0.22137 -0.19973 -0.13409 -0.44696 0.57652 -0.19746 0.53662 -0.08892 0.15881 0.94475 0.65501 0.06347 0.09190 -0.20271 0.21892 -0.35977 0.23618 0.19674 -0.43002 -0.53513 0.20700 0.05772 -0.02472 -0.01013 0.28257 -0.21019 0.16589 0.35068 -0.06862 -0.24875 -0.09446 0.50010 0.24903 0.37415 -0.16030 -0.03139 -0.35730 -0.16361 -0.10098 0.00719 -0.22487 -0.40065 -0.13563 0.28154 0.03931 0.26384 0.19304 0.06245 0.19857 0.00573 -0.50507 -0.46734 -0.22821 0.34201 0.92297 0.72629 0.08309 0.16291 -0.25909 0.05594 0.36685 0.49204 -0.38155 0.01161 0.01134 -0.22224 0.91561 -0.82145 -0.01345 0.04979 -0.68220 -0.00921 -0.60197 -0.23449 1.45255 -0.97000 -0.35436 1.04047 0.41570 -0.06425 -0.15796 -0.41531 -0.21548 -0.12698 0.31667 -0.44597 0.34218 0.12778 -0.12302 -0.30359 -0.13342 0.20978 -0.03700 -0.10503 -0.06869 -0.06681 0.14768 -0.23772 -0.12486 -0.00767 0.10233 0.06498 0.01177 -0.05154 0.06240 -0.11806 0.09469 0.07476 0.04099 0.01780 -0.03371 -0.07014 -0.16133 -0.14969 0.00719 0.02954 -0.03091 -0.01406 0.00895 -0.04858 0.04005 -0.05317 0.07124 0.06197 0.06464 0.05668 0.00907 -0.01177 -0.00276 0.00740 0.00951 -0.00394 0.00410 -0.00314 0.00774 -0.03207 -0.02997 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 0.0027 1.0295 0.0006 1.0295 -163.3876 -141.7556 -170.6447 -0.0239 18.3522 0.0510 -4.7916 16.8403 -12.0487 -0.0239 18.3522 0.0510 -1.1845 -3.1106 0.5178 -0.3653 41.5127 0.3278 -0.4615 -4.5553 0.1641 -1.2254 -5165.8620 -4791.1984 -1457.1506 -0.8608 476.1293 -0.6769 -3.3320 349.8826 -3.1782 -1643.4612 -1173.1070 -1027.1653 -1.0549 62.0890 -0.5189 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2868999999998 AuxInfo=1/0/N:18,19,20,21,22,23,16,17,12,13,14,15,10,11,9,5,6,7,8,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:16.1,17.1,18.1,19.1/rA:55SSOOO1O1O1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s3s9;s4s9;s1s10;s2s11;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2185384 0.1840671 0.1266584 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= 292 292 293 293 293 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 107530 LenC2= 19200 LenP2D= 56064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.78D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 289 290 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1835.15928614658 -1835.30666520959 -0.147379063013 -1835.99940412469 -0.692738915101 -1833.25049760700 2.748906517693 -1836.01050131341 -2.760003706408 -1836.25659964264 -0.246098329231 -1836.31166960008 -0.055069957439 -1836.31825619333 -0.006586593255 -1836.31836298418 -0.000106790849 -1836.31837135039 -0.000008366211 -1836.31859311615 -0.000221765758 -1836.31859811942 -0.000005003270 -1836.31859735874 0.000000760683 -1836.31859830014 -0.000000941402 -1836.31859833941 -0.000000039270 -1836.31859834152 -0.000000002113 -1836.31859834229 -0.000000000773 -1836.31859834234 -0.000000000042 -1836.31859834229 0.000000000050 -1836.31859834 19 1.832498615527e+03 -1.001429535711e+04 3.498425151951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04295247e-03 4.05023527e-01 2.17026527e-04 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 16 16 8 8 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 0.000342007 -0.032388048 0.104269267 -0.000410064 -0.032038673 -0.104384231 0.008850814 -0.037213585 0.035403636 -0.008888093 -0.037073898 -0.035522754 -0.153719753 0.057140682 -0.055538900 0.144009750 -0.002289696 -0.127059388 0.153808906 0.056809063 0.055726858 -0.143992003 -0.002589084 0.127063122 0.000013962 0.000136165 -0.000004711 0.003326646 0.002593784 -0.005821707 -0.003326033 0.002581948 0.005827120 -0.010064826 -0.012543964 -0.003725996 0.010052703 -0.012581539 0.003704402 0.009334393 0.034475340 0.089179585 -0.009314313 0.034795897 -0.089055247 -0.006953597 0.002131724 -0.001150190 0.006941968 0.002124976 0.001174169 -0.006973420 0.004777316 -0.001697378 0.006237411 0.000010957 -0.008954921 -0.003661318 -0.003584764 0.002843106 0.006975617 0.004752457 0.001699911 -0.006233576 -0.000011929 0.008952721 0.003666525 -0.003583296 -0.002848944 -0.004821275 -0.004580159 -0.001320621 0.000697611 -0.001647575 0.000251984 0.004822672 -0.004582616 0.001297419 -0.000715734 -0.001642086 -0.000276079 0.001073369 -0.003749877 -0.013337125 0.005003980 -0.003934561 -0.020686687 -0.001067783 -0.003795532 0.013318816 -0.005005271 -0.004007333 0.020672014 -0.000793160 -0.004306426 0.005359088 0.004254883 -0.003426155 -0.005817131 -0.002304397 0.002277515 -0.001796134 0.000791412 -0.004277606 -0.005384046 -0.004252259 -0.003445982 0.005797311 0.002307457 0.002272414 0.001808037 0.003806154 0.005768365 0.001943994 0.007424020 -0.000594323 -0.001053251 0.000714383 -0.003289961 -0.005601452 0.000652996 0.007654025 0.001016323 0.004326042 -0.003775906 0.006157715 -0.001450761 -0.000251791 -0.000645985 0.002656607 0.005523296 -0.003289362 0.005345854 -0.004865183 0.003669289 -0.006310942 0.000017086 0.002336061 -0.000714191 -0.003300710 0.005590938 -0.007426443 -0.000602735 0.001050357 -0.003802130 0.005780515 -0.001921396 0.001445842 -0.000248864 0.000649028 -0.004332622 -0.003749989 -0.006164121 -0.000645934 0.007660146 -0.000992755 0.006303199 0.000016102 -0.002336822 -0.005358724 -0.004846226 -0.003682608 -0.002648560 0.005520296 0.003307674 0.153808906 0.033506919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1836.48686660094 -1836.48688247728 -0.000015876338 -1836.48687952943 0.000002947849 -1836.48688259530 -0.000003065869 -1836.48688268113 -0.000000085826 -1836.48688268644 -0.000000005310 -1836.48688269115 -0.000000004713 -1836.48688269140 -0.000000000247 -1836.48688269151 -0.000000000115 -1836.48688269140 0.000000000108 -1836.48688269 10 1.829164646004e+03 -9.710065479184e+03 3.349373378749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.302924 -88.302924 -18.797492 -18.797491 -18.781812 -18.781812 -18.780400 -18.780393 -9.956946 -9.956933 -9.949156 -9.949143 -9.944617 -9.944610 -9.932374 -9.901157 -9.901146 -9.894738 -9.894730 -9.890296 -9.890283 -9.888850 -9.888846 -7.893713 -7.893708 -5.913696 -5.913692 -5.912416 -5.912416 -5.910338 -5.910336 -0.991690 -0.990314 -0.918361 -0.911748 -0.892572 -0.891611 -0.775307 -0.774931 -0.749654 -0.696607 -0.689414 -0.632558 -0.631800 -0.627864 -0.627155 -0.626684 -0.619662 -0.618822 -0.584079 -0.576288 -0.506639 -0.500335 -0.489189 -0.475742 -0.470614 -0.455416 -0.443448 -0.436064 -0.432615 -0.430929 -0.427954 -0.417333 -0.416775 -0.409559 -0.402012 -0.388174 -0.386017 -0.381016 -0.378130 -0.374629 -0.369786 -0.358779 -0.351487 -0.350464 -0.349626 -0.341143 -0.338523 -0.332635 -0.332020 -0.328033 -0.327962 -0.317744 -0.316277 -0.311345 -0.307222 -0.306919 -0.303435 -0.302622 -0.297282 -0.294228 -0.270865 -0.267385 -0.260344 -0.258755 -0.255393 -0.251199 -0.248817 -0.247013 -0.237425 -0.235726 -0.120898 -0.117944 -0.068731 -0.065051 -0.012276 -0.009367 0.008207 0.012308 0.058486 0.068369 0.070274 0.077093 0.085816 0.096782 0.100966 0.103400 0.105161 0.105360 0.111371 0.111940 0.123944 0.124026 0.132378 0.134897 0.138878 0.139670 0.142124 0.146653 0.152298 0.153302 0.155908 0.156773 0.158950 0.159026 0.163451 0.165346 0.169575 0.173933 0.179357 0.179634 0.185454 0.191147 0.192840 0.193641 0.195175 0.200941 0.204112 0.210143 0.217268 0.218429 0.229562 0.237604 0.243032 0.250418 0.254799 0.265351 0.270935 0.271983 0.274617 0.278862 0.282639 0.292424 0.294972 0.303157 0.305682 0.308528 0.310831 0.324961 0.326415 0.339748 0.346402 0.348685 0.352540 0.354283 0.360590 0.363301 0.375553 0.377489 0.384189 0.385945 0.391954 0.394645 0.399452 0.402556 0.408450 0.414447 0.426723 0.434585 0.435109 0.467504 0.474332 0.477643 0.491939 0.502340 0.507875 0.512689 0.518077 0.520286 0.530074 0.538454 0.566528 0.574312 0.583431 0.641499 0.658910 0.662364 0.683383 0.684543 0.701886 0.705534 0.733382 0.739115 0.758059 0.776798 0.783003 0.784309 0.798815 0.810460 0.835954 0.850662 0.853055 0.876129 0.887025 0.900449 0.911200 0.917931 0.932270 0.947570 0.954366 0.962767 0.967008 0.982471 0.983272 1.008283 1.010741 1.020336 1.023426 1.035077 1.037991 1.038603 1.062986 1.064996 1.072096 1.074172 1.079316 1.093494 1.101801 1.110419 1.123856 1.126491 1.142493 1.143313 1.160556 1.174980 1.181566 1.193645 1.194543 1.210934 1.211352 1.248325 1.248769 1.254368 1.257282 1.269131 1.269440 1.281487 1.292296 1.302706 1.309907 1.343556 1.357395 1.425239 1.487647 1.493109 1.516435 1.586844 1.709176 1.719369 5.068966 5.089017 5.094741 5.100829 5.189403 5.207445 7.283806 7.312291 22.459553 22.471305 22.473343 22.590438 22.609422 22.610722 22.619691 22.624075 22.634818 22.635946 22.638072 22.648635 22.655618 22.661333 22.663275 41.397471 41.400517 41.417958 41.426836 41.493765 41.499896 191.506748 191.538492 121.098202 121.098233 29.118506 29.118586 29.119011 29.119115 29.118303 29.118316 15.953395 15.953392 15.957367 15.958593 15.961163 15.961163 15.959840 15.956511 15.956512 15.955815 15.956510 15.955699 15.957092 15.956242 15.956245 18.407401 18.407384 17.469934 17.470024 17.474956 17.474964 17.477337 17.477430 2.568004 2.590985 2.600527 2.705856 2.867664 2.882090 1.415721 1.419008 1.529790 1.953280 1.926027 1.352790 1.351234 1.366907 1.330941 1.336334 1.668592 1.673226 2.352983 2.356056 1.508720 1.536470 1.470086 1.729301 1.788312 1.584011 1.353653 1.701954 1.455711 1.152995 1.084025 1.168805 1.220262 2.189404 1.779228 1.194652 1.174006 1.202553 1.081259 1.378993 1.307363 1.473507 1.122556 1.118489 1.360911 1.072887 1.157299 1.442678 1.273732 1.511504 1.110896 1.345060 1.290757 1.380819 1.343499 1.269614 1.365295 1.335896 1.301680 1.565760 2.222094 2.210708 2.218909 2.267099 2.178113 2.276433 2.245693 2.266769 2.235609 2.385040 3.333000 3.346512 2.932766 2.929144 2.747240 2.620714 2.862852 2.936171 1.314173 1.656756 1.624280 1.261516 1.205164 1.099824 1.260052 1.179275 1.171767 1.163218 1.201929 1.185677 1.181077 1.172266 1.169406 1.370594 1.135344 1.344621 1.358606 1.336845 0.931288 1.133096 1.152255 1.061058 1.030078 0.908513 1.159556 1.228179 1.258791 1.179831 1.568785 1.092651 1.175941 1.363481 1.418837 1.321800 1.454068 1.222476 1.355837 1.473394 1.486411 1.534362 1.495733 1.712007 1.533584 1.617055 1.183650 1.338008 1.260821 1.351591 1.142653 1.357564 1.339786 1.513547 1.136130 1.341574 1.558768 1.741146 1.366656 1.866447 2.218541 2.041487 2.227165 2.071301 1.825527 1.810246 1.633103 2.030123 2.112250 1.913351 1.367419 1.228177 1.628485 1.660088 1.901754 1.936185 2.498026 1.905723 2.415595 2.142755 2.711285 2.016279 2.255398 2.003236 2.250424 2.445719 2.191350 2.138334 2.124537 2.349251 2.451058 2.261736 2.368004 2.587459 2.311937 2.318196 2.466453 2.308091 2.459190 2.515818 2.537462 2.645496 2.623473 2.686400 2.733849 2.819444 2.748111 2.710908 2.638109 2.828387 2.823068 2.943821 2.814246 2.941777 2.749441 2.918676 3.047094 3.026938 3.176495 3.185091 3.138799 3.136739 3.161582 2.960322 3.081305 2.964527 3.085018 3.024206 2.978846 3.087035 2.729388 2.880764 2.806816 2.701131 2.807399 2.948765 2.694518 2.682396 2.892914 2.999996 2.641270 2.698081 2.752773 2.646105 2.834103 2.758290 2.763532 2.716779 2.683582 2.857425 2.995507 2.924174 2.885502 2.768786 2.785115 2.779103 2.941933 2.750073 2.968142 3.110532 3.175672 4.086128 3.878017 3.015485 4.642015 4.059046 3.738850 3.961880 5.132528 4.896947 13.864235 13.850524 13.871175 13.889534 13.791500 13.789713 29.690705 29.698490 57.407173 57.412361 57.413144 57.398513 57.398067 57.398158 57.398588 57.396541 57.398293 57.398618 57.398289 57.396645 57.376341 57.376973 57.377258 105.856354 105.855561 105.854551 105.853147 105.847638 105.843886 495.266905 495.301842 1.829164646004D+03 PT17586.900S Fri Jan 5 09:39:43 2018 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74093 1.22754 0.97504 1.00646 1.16992 0.34957 1.80023 1.79759 1.80075 0.20743 0.20915 0.20786 0.75306 0.71422 0.75905 0.22427 0.48179 0.37286 0.74093 1.22754 0.97504 1.00646 1.16991 0.34964 1.80023 1.79760 1.80074 0.20743 0.20915 0.20787 0.75307 0.71439 0.75888 0.22413 0.48196 0.37285 1.13239 0.85931 0.93430 0.96392 1.20502 0.99925 1.22417 0.41103 0.28175 0.46237 1.13239 0.85931 0.93430 0.96387 1.20492 0.99937 1.22413 0.41102 0.28155 0.46257 1.13247 0.85914 0.94557 1.03863 1.00322 1.19393 1.22850 0.28971 0.45419 0.46042 1.13253 0.85901 0.95943 1.01355 1.09224 1.19958 1.12319 0.33754 0.44360 0.36356 1.13247 0.85914 0.94557 1.03863 1.00312 1.19425 1.22827 0.28959 0.45450 0.46021 1.13253 0.85901 0.95943 1.01353 1.09220 1.19963 1.12319 0.33752 0.44371 0.36346 1.17437 0.81399 0.73145 0.45976 0.86840 0.86230 0.84493 -0.02951 -0.02843 -0.01279 1.17438 0.81407 0.72708 0.45088 0.87256 0.81571 0.87718 -0.01607 -0.00666 -0.00238 1.17438 0.81407 0.72708 0.45092 0.87260 0.81566 0.87718 -0.01599 -0.00654 -0.00243 1.17440 0.81407 0.74382 0.64900 0.84005 0.85688 0.89771 0.12500 0.09705 0.11576 1.17440 0.81407 0.74381 0.64905 0.84006 0.85633 0.89826 0.12505 0.09684 0.11591 1.17412 0.81395 0.71469 0.80824 0.98885 0.90630 0.84879 0.25295 0.11809 0.09291 1.17412 0.81395 0.71469 0.80823 0.98889 0.90585 0.84920 0.25303 0.11754 0.09333 1.17421 0.81427 0.72360 0.70830 0.90041 0.91007 0.91737 0.18326 0.20711 0.21251 1.17421 0.81427 0.72361 0.70829 0.90045 0.90986 0.91752 0.18333 0.20674 0.21281 1.17420 0.81418 0.72014 0.72923 0.90274 0.90863 0.91489 0.16488 0.19813 0.20124 1.17421 0.81425 0.72266 0.70163 0.86652 0.93157 0.93003 0.13598 0.21819 0.22491 1.17424 0.81423 0.72629 0.70232 0.93128 0.91660 0.87077 0.22878 0.21192 0.13971 1.17420 0.81418 0.72015 0.72916 0.90265 0.90882 0.91478 0.16472 0.19840 0.20108 1.17421 0.81425 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0.51126 0.26243 0.51018 0.27434 0.50599 0.23235 0.51048 0.28464 0.51029 0.27915 0.50926 0.25567 0.51035 0.27311 0.50848 0.26934 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 55 S S O O 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 1.023204 1.023144 -0.420920 -0.420902 -0.571787 -0.507864 -0.571784 -0.507874 0.259639 0.286254 0.286301 -0.302175 -0.302156 -0.661903 -0.661860 -0.711650 -0.711650 -0.705145 -0.695077 -0.686425 -0.705131 -0.695120 -0.686438 0.213961 0.255179 0.213971 0.255129 0.284123 0.369243 0.284072 0.369293 0.218031 0.210870 0.240688 0.218023 0.210878 0.240690 0.215472 0.226324 0.238921 0.210537 0.204871 0.261649 0.222171 0.216524 0.235097 0.238937 0.226305 0.215476 0.261662 0.204876 0.210559 0.235068 0.216537 0.222180 0.00000 -2.53541613e-04 4.40785945e-01 1.28927946e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 1.1204 0.0033 1.1204 -158.5411 -139.8673 -176.7218 -0.0388 21.4809 0.0615 -0.1643 18.5095 -18.3451 -0.0388 21.4809 0.0615 -1.2523 -16.3227 0.6430 -0.4330 51.6263 0.4375 -0.5527 -12.3543 0.1964 0.3987 -5939.8312 -4873.1584 -1794.0600 -0.0469 565.5182 0.0192 -3.1531 446.6182 -2.9959 -1761.5325 -1404.0206 -1089.4979 -0.8791 89.1394 -0.2865 0 -1836.4868827 3.207E-9 1.751E-5 -0.1221857,13.7613323,-13.6391466,-0.0288805,15.9705303,0.0457208 C01 [X(C15H32O6S2)] -0.0002535 0.4407859 0.0012893 @ 0.000046339 0.000057466 0.000007328 -0.000044856 0.000049654 -0.000015093 0.000012763 -0.000039566 0.000061943 -0.000010914 -0.000033135 -0.000060207 0.000001704 0.000006656 -0.000007874 -0.000029786 0.000013137 -0.000007688 0.000010246 0.000006567 0.000007023 0.000028431 0.000018089 0.000008919 -0.000003554 0.000022046 -0.000001369 0.000009983 0.000011651 -0.000013596 -0.000011320 0.000009240 0.000013161 -0.000046981 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-0.000000744 -0.000000011 -0.000002081 -0.000003005 0.000003303 -0.000003863 0.000001659 0.000000555 -0.000009026 0.000001744 -0.000000665 -0.000007071 -0.000000752 0.000001327 -0.000006423 0.000003293 -0.000001999 -0.000008318 0.000001864 0.000001393 -0.000006205 0.000003721 -0.000003076 -0.000002684 0.000004019 0.000003625 0.000003999 0.000001513 0.000000272 0.000001569 -0.000000980 0.000000446 0.000003874 0.000003332 0.000000648 0.000007131 -0.000001018 -0.000000855 0.000006514 -0.000002281 0.000000943 0.000008645 -0.000003842 -0.000004204 0.000001139 -0.000001998 0.000000144 0.000005481 -0.000003383 -0.000002633 0.000008069 340.2868999999998 AuxInfo=1/0/N:18,19,20,21,22,23,16,17,12,13,14,15,10,11,9,5,6,7,8,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:16.1,17.1,18.1,19.1/rA:55SSOOO1O1O1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s3s9;s4s9;s1s10;s2s11;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000229590 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C15H32O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.2868999999998 0 1 AuxInfo=1/0/N:18,19,20,21,22,23,16,17,12,13,14,15,10,11,9,5,6,7,8,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:16.1,17.1,18.1,19.1/rA:55SSOOO1O1O1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s3s9;s4s9;s1s10;s2s11;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29663.inp" -scrdir="/scratch/" chk=000229590-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 000229590 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 32 32 16 16 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 31.9720718 15.9949146 15.9949146 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 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 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| 0.000409 0.000132 0.061233 0.023265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.722148e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2695.0406023690 310 704 310 101 101 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 55 55 55 1.00e+00 60 F C15H32O6S2 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 0 340.2868999999998 AuxInfo=1/0/N:18,19,20,21,22,23,16,17,12,13,14,15,10,11,9,5,6,7,8,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(16,17,18,19)(20,21)(22,23)/CRV:16.1,17.1,18.1,19.1/rA:55SSOOO1O1O1O1CCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;;s3s9;s4s9;s1s10;s2s11;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2185384 0.1840671 0.1266584 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= 22155 NPrTT= 107530 LenC2= 19200 LenP2D= 56064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.78D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 292 292 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1835.23117148332 -1835.63926795674 -0.408096473422 -1834.47546330490 1.163804651839 -1834.81375042507 -0.338287120169 -1836.26026477285 -1.446514347782 -1834.71030412402 1.549960648832 -1836.13378023946 -1.423476115437 -1836.25691726090 -0.123137021446 -1836.48114813632 -0.224230875422 -1836.48630038601 -0.005152249687 -1836.48643281825 -0.000132432243 -1836.48645374239 -0.000020924133 -1836.48653406667 -0.000080324287 -1836.48653507982 -0.000001013150 -1836.48652559680 0.000009483023 -1836.48653834930 -0.000012752504 -1836.48653873286 -0.000000383559 -1836.48653875609 -0.000000023228 -1836.48653875842 -0.000000002330 -1836.48653875850 -0.000000000075 -1836.48653875854 -0.000000000041 -1836.48653875861 -0.000000000070 -1836.48653876 22 1.829166285547e+03 -9.710067330635e+03 3.349373903961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523232 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= 760000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 4.70D+02 7.21D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 5.03D+02 4.36D+00. 165 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 9.55D-01 1.36D-01. 165 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 3.12D-04 1.34D-03. 80 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.92D-08 9.63D-06. 7 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.48D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 6.63D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 750 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.604 -0.026 277.186 -3.154 0.001 206.747 520.563 0.053 481.623 18.819 0.034 435.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10214.500S Fri Jan 5 10:22:34 2018 -88.30292 -88.30292 -18.79749 -18.79748 -18.78176 -18.78176 -18.78041 -18.78040 -9.95694 -9.95693 -9.94914 -9.94913 -9.94461 -9.94460 -9.93235 -9.90116 -9.90115 -9.89474 -9.89473 -9.89027 -9.89025 -9.88885 -9.88884 -7.89371 -7.89370 -5.91369 -5.91369 -5.91241 -5.91241 -5.91033 -5.91033 -0.99169 -0.99031 -0.91836 -0.91175 -0.89256 -0.89160 -0.77531 -0.77493 -0.74964 -0.69661 -0.68942 -0.63256 -0.63180 -0.62785 -0.62715 -0.62668 -0.61967 -0.61882 -0.58408 -0.57629 -0.50664 -0.50034 -0.48919 -0.47573 -0.47061 -0.45542 -0.44344 -0.43607 -0.43262 -0.43093 -0.42794 -0.41733 -0.41677 -0.40955 -0.40201 -0.38818 -0.38602 -0.38101 -0.37813 -0.37462 -0.36978 -0.35878 -0.35148 -0.35046 -0.34962 -0.34114 -0.33852 -0.33263 -0.33202 -0.32803 -0.32796 -0.31775 -0.31628 -0.31135 -0.30722 -0.30692 -0.30344 -0.30262 -0.29728 -0.29422 -0.27085 -0.26738 -0.26032 -0.25875 -0.25537 -0.25119 -0.24882 -0.24702 -0.23743 -0.23572 -0.12090 -0.11794 -0.06873 -0.06505 -0.01227 -0.00935 0.00820 0.01235 0.05849 0.06838 0.07029 0.07710 0.08584 0.09678 0.10098 0.10341 0.10517 0.10537 0.11138 0.11195 0.12395 0.12403 0.13241 0.13490 0.13888 0.13968 0.14215 0.14665 0.15229 0.15331 0.15592 0.15677 0.15895 0.15903 0.16345 0.16538 0.16959 0.17394 0.17937 0.17963 0.18546 0.19118 0.19283 0.19364 0.19518 0.20096 0.20412 0.21015 0.21727 0.21844 0.22956 0.23761 0.24303 0.25041 0.25481 0.26536 0.27095 0.27197 0.27462 0.27886 0.28265 0.29253 0.29498 0.30320 0.30573 0.30854 0.31084 0.32498 0.32645 0.33979 0.34642 0.34872 0.35256 0.35428 0.36065 0.36331 0.37555 0.37751 0.38418 0.38594 0.39196 0.39469 0.39946 0.40256 0.40846 0.41454 0.42672 0.43456 0.43511 0.46757 0.47436 0.47764 0.49197 0.50237 0.50796 0.51274 0.51807 0.52027 0.53008 0.53852 0.56656 0.57434 0.58349 0.64157 0.65892 0.66242 0.68340 0.68454 0.70188 0.70555 0.73341 0.73911 0.75803 0.77680 0.78302 0.78431 0.79883 0.81049 0.83596 0.85067 0.85306 0.87615 0.88702 0.90047 0.91117 0.91794 0.93229 0.94758 0.95439 0.96277 0.96702 0.98248 0.98329 1.00831 1.01076 1.02033 1.02342 1.03509 1.03799 1.03860 1.06299 1.06499 1.07210 1.07419 1.07932 1.09349 1.10180 1.11042 1.12386 1.12650 1.14250 1.14332 1.16055 1.17499 1.18158 1.19365 1.19454 1.21094 1.21139 1.24836 1.24877 1.25439 1.25728 1.26915 1.26944 1.28149 1.29230 1.30269 1.30995 1.34356 1.35744 1.42524 1.48765 1.49311 1.51645 1.58685 1.70920 1.71940 5.06896 5.08902 5.09472 5.10078 5.18940 5.20745 7.28380 7.31228 22.45958 22.47131 22.47335 22.59045 22.60943 22.61073 22.61971 22.62408 22.63482 22.63596 22.63809 22.64864 22.65563 22.66135 22.66328 41.39751 41.40056 41.41795 41.42683 41.49377 41.49991 191.50675 191.53850 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 55 S S O O 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 1.023308 1.023259 -0.421004 -0.420989 -0.571859 -0.507873 -0.571857 -0.507883 0.261190 0.286317 0.286370 -0.302543 -0.302527 -0.661831 -0.661800 -0.711732 -0.711737 -0.705042 -0.695254 -0.686262 -0.705046 -0.695288 -0.686268 0.213915 0.255186 0.213925 0.255136 0.284143 0.369124 0.284095 0.369176 0.217932 0.210816 0.240587 0.217925 0.210824 0.240590 0.215461 0.226257 0.238874 0.210582 0.204889 0.261692 0.222145 0.216514 0.235062 0.238893 0.226241 0.215468 0.261703 0.204892 0.210602 0.235030 0.216524 0.222151 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 S S O O O O O O C C C C C C C C C C C C C C C 1.023308 1.023259 -0.421004 -0.420989 -0.571859 -0.507873 -0.571857 -0.507883 0.261190 0.286317 0.286370 0.166559 0.166534 -0.008565 -0.008529 -0.042397 -0.042399 -0.024451 -0.018090 -0.012542 -0.024444 -0.018091 -0.012564 0.00000 9.26518443e-04 -4.40733477e-01 3.82844021e-04 2.61604097e+02 -2.60784204e-02 2.77186325e+02 -3.15428950e+00 1.31964593e-03 2.06747334e+02 -15.2070 -14.9348 -1.3917 0.0007 0.0016 0.0017 21.6369 22.4793 37.3998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4839 21.7721 37.0300 39.5587 43.0137 43.3781 76.1599 77.3258 91.8968 104.2701 112.5388 128.5842 135.4471 143.3569 151.6401 169.6787 172.9052 178.1796 183.9684 192.9844 201.2920 201.8027 207.8585 211.0061 227.6924 227.7688 253.5790 260.9751 265.0365 267.5635 269.4376 271.2296 312.9788 328.2860 329.1512 334.6555 342.7416 348.3143 361.7649 371.0407 383.7155 406.8842 407.1230 418.6858 424.1316 424.2701 434.4437 489.0760 489.3389 554.1638 573.5323 595.6795 597.0588 735.8034 735.9942 765.2783 827.0687 827.5527 870.4348 872.3888 897.0098 900.4376 901.8885 903.7136 915.8809 916.1830 922.3295 932.0111 932.7451 935.6955 936.0717 939.6951 942.9381 943.5017 953.6042 954.2673 996.6543 1019.2337 1020.7326 1037.2609 1045.8679 1046.5382 1144.0215 1148.2714 1166.1755 1180.2292 1198.8018 1199.7763 1215.5480 1257.9117 1260.7064 1269.6007 1274.4491 1275.7719 1276.5756 1296.9246 1299.6698 1345.5710 1349.3239 1373.9041 1374.0573 1374.1810 1384.7137 1385.2136 1395.1564 1400.4672 1402.0951 1421.3500 1422.8148 1453.0384 1455.7133 1456.1244 1457.3178 1461.6913 1462.6887 1462.7199 1467.6113 1468.6047 1468.7363 1475.1482 1481.4004 1481.8184 1483.9907 1485.3391 1487.2579 1498.3359 1499.5455 2973.6597 2974.0655 2975.1305 2975.1611 2977.5563 2977.6338 2977.8602 2981.3411 2981.4809 2981.8698 2991.9941 2994.6446 3042.5107 3046.0115 3069.3342 3071.1642 3071.2770 3075.4162 3075.5135 3075.5534 3077.5320 3078.3913 3081.6767 3081.7433 3084.7366 3085.9263 3086.2446 3088.9425 3091.0747 3091.1630 3108.1517 3108.2264 3.0764 3.5662 4.6872 3.1805 3.8876 4.2309 5.5458 9.1826 3.7323 3.4474 2.1003 3.7200 4.1017 1.6733 3.5954 1.6358 4.0566 4.2800 4.7992 2.3332 1.3881 2.1284 1.5714 1.9116 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