Gaussian 09 GINC-KIMIK2066 CBGUSER 000145794 EM64L-G09RevD.01 21-Jul-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 332.2911999999998 0 1 AuxInfo=1/0/N:19,20,21,11,12,24,25,22,23,16,13,7,6,14,17,8,18,9,15,10,5,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4,23.1,24.1/rA:49SO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s8;s1s9;s5;s5;s8;s10;s3s9;s13s14;s15;s1s17;s11;s12;s14;s17;s18;s22;s23s24;s6;s6;s4;s7;s7;s11;s11;s12;s12;s13;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10903.inp" -scrdir="/scratch/" chk=000145794.chk nprocshared=4 mem=3GB #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 000145794 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 10 18 4 15 6 8 28 7 11 12 7 26 27 29 30 9 13 10 15 14 19 31 32 20 33 34 16 35 16 21 17 36 18 22 23 37 38 39 40 41 42 43 44 45 24 46 25 47 25 48 49 1.7718 1.7719 1.3678 1.2282 1.5001 1.4604 1.0384 1.4574 1.4643 1.4642 1.5178 1.0941 1.0929 1.0983 1.0937 1.4061 1.3942 1.3971 1.4821 1.4055 1.5193 1.0947 1.0974 1.5193 1.0935 1.0971 1.3886 1.0811 1.3947 1.4997 1.4818 1.0869 1.3973 1.406 1.4055 1.0945 1.0954 1.0961 1.0943 1.0954 1.096 1.0951 1.095 1.0963 1.3941 1.0874 1.3947 1.0885 1.3887 1.0859 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 2 2 2 6 6 8 7 7 11 4 4 4 7 7 26 5 5 5 6 6 29 4 4 9 8 8 10 1 1 9 5 5 5 19 19 31 5 5 5 20 20 33 8 8 16 10 10 16 3 3 9 13 13 14 15 15 18 1 1 17 11 11 11 37 37 38 12 12 12 40 40 41 14 14 14 43 43 44 17 17 24 18 18 25 22 22 25 23 23 24 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 6 8 28 8 28 28 11 12 12 7 26 27 26 27 27 6 29 30 29 30 30 9 13 13 10 15 15 9 14 14 19 31 32 31 32 32 20 33 34 33 34 34 16 35 35 16 21 21 9 17 17 14 36 36 18 22 22 17 23 23 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 24 46 46 25 47 47 25 48 48 24 49 49 103.4153 110.8828 110.5056 110.4027 112.4604 104.862 107.5292 110.6442 110.6458 110.2507 110.256 108.2861 104.7107 106.444 113.0713 114.0087 110.866 111.5673 110.465 109.8778 107.0722 106.8157 123.5015 115.7883 120.7018 119.6812 117.738 122.5808 124.1491 116.8723 118.9732 111.1786 110.5836 111.9431 105.6574 109.5921 107.6365 111.1831 111.1628 112.0741 104.4815 109.9253 107.6926 119.7962 126.2662 113.9312 121.0649 122.4652 116.4699 118.9649 118.9769 122.0563 119.7825 119.0295 121.1879 122.5815 117.7508 119.6677 124.1443 116.8745 118.9758 112.5587 111.9144 109.4189 109.1813 106.3038 107.1724 112.4906 111.7909 109.5629 109.0056 106.4525 107.2698 110.8734 110.8586 111.884 109.9796 106.5089 106.5605 120.7155 121.2864 117.9976 121.066 120.7548 118.1792 119.7936 120.0665 120.1399 119.7813 120.0523 120.1664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 2 2 2 8 8 8 28 28 28 2 2 6 6 28 28 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 4 4 4 26 26 26 27 27 27 4 4 13 13 4 4 9 9 8 8 15 15 8 8 10 10 1 1 9 9 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 35 35 10 10 21 21 10 10 10 16 16 16 3 3 9 9 15 15 22 22 15 15 18 18 1 1 17 17 17 17 46 46 18 18 47 47 22 22 48 48 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 10 10 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 14 17 23 7 26 27 7 26 27 7 26 27 9 13 9 13 9 13 6 29 30 6 29 30 19 31 32 19 31 32 20 33 34 20 33 34 5 29 30 5 29 30 5 29 30 10 15 10 15 16 35 16 35 1 14 1 14 3 17 3 17 16 21 16 21 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 14 36 14 36 13 36 13 36 43 44 45 43 44 45 18 22 18 22 1 23 1 23 24 46 24 46 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23 49 -7.9482 172.9039 7.9589 -172.9019 -57.485 58.602 -179.4064 178.2221 -65.6909 56.3007 61.6772 177.7642 -60.2442 76.5537 -104.4948 -158.9453 20.0062 -44.0073 134.9442 -178.1871 58.9969 -59.6584 59.3182 -63.4978 177.8469 57.2729 174.3169 -65.669 179.9978 -62.9581 57.056 -177.2762 -61.3247 59.2497 59.9998 175.9512 -63.4743 177.1355 -59.0755 56.5724 59.9012 -176.3098 -60.6619 -66.0309 57.7581 173.406 178.81 -1.1527 -0.092 179.9452 -178.9103 2.0736 0.0729 -178.9432 -179.1211 0.01 0.8398 179.9709 7.8816 -171.6059 -172.08 8.4325 179.2853 -0.7133 0.0914 -179.9072 -76.1511 47.2576 165.8945 163.8381 -72.7532 45.8836 48.1321 171.5408 -69.8223 -74.8873 48.1451 166.9201 165.1143 -71.8533 46.9217 49.8059 172.8383 -68.3868 0.0283 -179.8466 179.1604 -0.7145 -0.1113 179.7609 179.8874 -0.2405 -60.7052 61.7496 -179.4502 119.2961 -118.2491 0.5511 172.0917 -7.8626 -8.4208 171.6249 -0.861 -179.9833 179.0925 -0.0299 -179.9276 -0.194 0.1167 179.8503 -179.2755 0.6386 -0.0898 179.8243 -0.0837 179.8958 -179.8259 0.1537 0.1236 -179.965 -179.7927 0.1187 -0.036 -179.9473 179.9845 0.0732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 294 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 16658 LenP2D= 50540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.02D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00261 0.00365 0.00416 0.00492 0.00564 0.00770 0.00829 0.00899 0.00944 0.01486 0.01537 0.01647 0.01674 0.01776 0.01841 0.01898 0.01991 0.02079 0.02085 0.02094 0.02125 0.02146 0.02184 0.02189 0.02207 0.02212 0.02288 0.03248 0.03987 0.04259 0.04660 0.04855 0.04923 0.05037 0.05566 0.05572 0.05598 0.05610 0.05714 0.05719 0.05803 0.06112 0.06319 0.07110 0.07212 0.07799 0.09073 0.09444 0.09562 0.11165 0.11958 0.12603 0.12909 0.12985 0.14879 0.15799 0.15917 0.15969 0.15994 0.15998 0.16000 0.16001 0.16002 0.16007 0.16012 0.16030 0.16038 0.16114 0.16256 0.16457 0.19037 0.19659 0.20895 0.21958 0.22287 0.22444 0.22580 0.22843 0.23552 0.23969 0.24503 0.24589 0.24866 0.25006 0.25070 0.25117 0.25595 0.26716 0.27949 0.28225 0.30689 0.30734 0.30908 0.31651 0.32394 0.33120 0.33681 0.33816 0.33828 0.34047 0.34086 0.34115 0.34140 0.34189 0.34204 0.34215 0.34241 0.34248 0.34298 0.34402 0.34429 0.34512 0.34604 0.34632 0.34988 0.35101 0.35136 0.35172 0.35286 0.35292 0.35926 0.36749 0.37300 0.38367 0.39329 0.40709 0.40911 0.41412 0.41942 0.44140 0.44783 0.44967 0.45789 0.46063 0.46447 0.46867 0.47217 0.50100 0.82051 0.91125 RFO step: Lambda=-2.32047507D-08. 1 2 0.00067280 0.00000017 0.00000014 0.00000010 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 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 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 3.44384 3.41773 2.69719 2.44399 2.91473 2.85511 1.99254 2.79925 2.81024 2.81137 2.90561 2.08040 2.08801 2.11240 2.08262 2.71644 2.64044 2.71329 2.80472 2.69171 2.91097 2.08898 2.11518 2.91194 2.09064 2.11617 2.66187 2.06925 2.67105 2.86589 2.80719 2.07069 2.68415 2.69761 2.68057 2.08778 2.08646 2.09059 2.08842 2.08630 2.09064 2.09213 2.09164 2.08277 2.64861 2.06753 2.65679 2.07006 2.68435 2.06846 2.06969 1.80221 1.92874 1.95132 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2.08776 2.08645 2.09059 2.08843 2.08630 2.09065 2.09213 2.09163 2.08277 2.64861 2.06752 2.65679 2.07006 2.68437 2.06846 2.06969 1.80221 1.92874 1.95130 1.98559 1.90928 1.83675 1.84660 1.97950 1.97142 1.98167 1.90497 1.85689 1.89725 1.92757 1.95021 1.92423 1.92133 1.95606 1.93402 1.91448 1.86853 1.86668 2.14761 2.00150 2.13299 2.02775 2.09675 2.15769 2.15197 1.99291 2.13829 1.96858 1.87947 1.94239 1.89542 1.91511 1.85865 1.97415 1.88045 1.94061 1.89556 1.91560 1.85256 2.08670 2.03362 2.16187 2.05860 2.12294 2.10156 2.09477 2.06160 2.12671 2.12074 2.08939 2.07298 2.17497 2.04854 2.05965 2.15263 2.01972 2.11081 1.95044 1.92222 1.92773 1.88430 1.87942 1.89815 1.95308 1.92189 1.92818 1.88230 1.87781 1.89890 1.94872 1.94982 1.93089 1.86659 1.88135 1.88321 2.11829 2.04029 2.12461 2.09197 2.09238 2.09883 2.08939 2.09762 2.09618 2.09626 2.08738 2.09955 -0.00491 3.13129 -0.01050 3.13778 -1.02994 1.05008 3.12211 3.09763 -1.10553 0.96649 1.12064 -3.08252 -1.01050 2.56383 -0.52868 -1.57712 1.61356 0.39346 -2.69905 -2.48846 1.65892 -0.42483 1.50828 -0.62753 -2.71128 1.28681 -2.90532 -0.87439 -2.71502 -0.62396 1.40697 -2.67235 -0.57705 1.44615 1.32546 -2.86242 -0.83922 -3.13593 -0.97575 1.04371 1.11168 -3.01132 -0.99186 -1.03703 1.12314 -3.14058 -3.10303 -0.00747 -0.01415 3.08140 -3.14047 0.04715 0.04975 -3.04582 3.11145 -0.02430 0.01768 -3.11808 0.01830 -3.10749 3.11028 -0.01551 -3.11026 0.01686 0.02598 -3.13008 -1.05796 1.03636 3.13334 -3.13980 -1.04547 1.05150 1.11822 -3.07064 -0.97366 -1.07184 1.02148 3.11945 3.12471 -1.06516 1.03281 1.10647 -3.08340 -0.98542 -0.04801 3.10727 3.04397 -0.08393 0.01086 3.13889 -3.11645 0.01158 -1.06286 1.02660 3.12501 2.06392 -2.12981 -0.03140 -3.12756 0.02228 -0.00148 -3.13483 0.01446 -3.13417 -3.13544 -0.00088 3.13499 -0.00779 0.00109 3.14150 3.13561 -0.00425 0.00054 -3.13932 -0.00095 3.14094 -3.14130 0.00059 -0.00037 -3.14151 3.13948 -0.00166 0.00058 -3.14147 -3.14131 -0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000008 0.003918 0.000673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.736801e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 10 18 4 15 6 8 28 7 11 12 7 26 27 29 30 9 13 10 15 14 19 31 32 20 33 34 16 35 16 21 17 36 18 22 23 37 38 39 40 41 42 43 44 45 24 46 25 47 25 48 49 1.8224 1.8086 1.4273 1.2933 1.5424 1.5109 1.0544 1.4813 1.4871 1.4877 1.5376 1.1009 1.1049 1.1178 1.1021 1.4375 1.3973 1.4358 1.4842 1.4244 1.5404 1.1054 1.1193 1.5409 1.1063 1.1198 1.4086 1.095 1.4135 1.5166 1.4855 1.0958 1.4204 1.4275 1.4185 1.1048 1.1041 1.1063 1.1051 1.104 1.1063 1.1071 1.1068 1.1022 1.4016 1.0941 1.4059 1.0954 1.4205 1.0946 1.0952 -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 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 10 2 2 2 6 6 8 7 7 11 4 4 4 7 7 26 5 5 5 6 6 29 4 4 9 8 8 10 1 1 9 5 5 5 19 19 31 5 5 5 20 20 33 8 8 16 10 10 16 3 3 9 13 13 14 15 15 18 1 1 17 11 11 11 37 37 38 12 12 12 40 40 41 14 14 14 43 43 44 17 17 24 18 18 25 22 22 25 23 23 24 1 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 6 8 28 8 28 28 11 12 12 7 26 27 26 27 27 6 29 30 29 30 30 9 13 13 10 15 15 9 14 14 19 31 32 31 32 32 20 33 34 33 34 34 16 35 35 16 21 21 9 17 17 14 36 36 18 22 22 17 23 23 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 24 46 46 25 47 47 25 48 48 24 49 49 103.2588 110.5089 111.8024 113.7635 109.3894 105.2411 105.8042 113.4191 112.9529 113.5444 109.1509 106.3931 108.7031 110.4453 111.7314 110.251 110.0757 112.0728 110.8115 109.691 107.0692 106.9535 123.0492 114.6759 122.2129 116.1822 120.1356 123.6257 123.302 114.1839 122.5134 112.7908 107.6862 111.2919 108.6001 109.7257 106.4928 113.1097 107.7386 111.1902 108.6063 109.7577 106.1459 119.5576 116.5155 123.87 117.9496 121.6346 120.4105 120.023 118.1224 121.8486 121.5103 119.7127 118.7725 124.619 117.3702 118.0092 123.3355 115.723 120.9403 111.7503 110.1381 110.4522 107.9628 107.6812 108.7547 111.9027 110.1124 110.478 107.8494 107.5916 108.7994 111.6541 111.7155 110.632 106.9476 107.7932 107.9012 121.3695 116.9004 121.73 119.8614 119.8849 120.2537 119.7126 120.185 120.1024 120.1069 119.5973 120.2958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 10 10 2 2 2 8 8 8 28 28 28 2 2 6 6 28 28 11 11 11 12 12 12 7 7 7 12 12 12 7 7 7 11 11 11 4 4 4 26 26 26 27 27 27 4 4 13 13 4 4 9 9 8 8 15 15 8 8 10 10 1 1 9 9 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 8 8 35 35 10 10 21 21 10 10 10 16 16 16 3 3 9 9 15 15 22 22 15 15 18 18 1 1 17 17 17 17 46 46 18 18 47 47 22 22 48 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 10 10 18 18 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 10 10 10 10 15 15 15 15 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 16 16 16 16 21 21 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 14 17 23 7 26 27 7 26 27 7 26 27 9 13 9 13 9 13 6 29 30 6 29 30 19 31 32 19 31 32 20 33 34 20 33 34 5 29 30 5 29 30 5 29 30 10 15 10 15 16 35 16 35 1 14 1 14 3 17 3 17 16 21 16 21 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 14 36 14 36 13 36 13 36 43 44 45 43 44 45 18 22 18 22 1 23 1 23 24 46 24 46 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23 -0.2635 179.4245 -0.6173 179.7683 -59.019 60.1646 178.8832 177.4745 -63.342 55.3767 64.1995 -176.617 -57.8983 146.892 -30.2998 -90.3686 92.4395 22.5395 -154.6523 -142.5765 95.0582 -24.3317 86.4139 -35.9514 -155.3413 73.7226 -166.4678 -50.1033 -155.5615 -35.752 80.6126 -153.1262 -33.0784 82.8439 75.9268 -164.0253 -48.1031 -179.6426 -55.8813 59.8316 63.7222 -172.5165 -56.8036 -59.3883 64.373 -179.9141 -177.7878 -0.4226 -0.804 176.5613 -179.9383 2.6985 2.8438 -174.5195 178.2688 -1.3936 1.0054 -178.657 1.0356 -178.0582 178.1959 -0.898 -178.2068 0.9665 1.4839 -179.3428 -60.6347 59.3626 179.5115 -179.9159 -59.9186 60.2303 64.0514 -175.9512 -55.8024 -61.4461 58.4908 178.6953 179.0034 -61.0597 59.1448 63.3645 -176.6987 -56.4942 -2.751 178.0362 174.4072 -4.8055 0.6276 179.8476 -178.5563 0.6637 -60.8628 58.8535 179.0842 118.2905 -121.9932 -1.7625 -179.1835 1.2891 -0.0731 -179.6005 0.8311 -179.574 -179.6443 -0.0493 179.622 -0.4475 0.0625 179.993 179.654 -0.2477 0.0296 -179.8721 -0.0552 179.9612 -179.9823 0.0341 -0.0209 -179.9969 179.8804 -0.0955 0.0336 -179.9906 -179.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.2911999999998 AuxInfo=1/0/N:19,20,21,11,12,24,25,22,23,16,13,7,6,14,17,8,18,9,15,10,5,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4,23.1,24.1/rA:49SO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s8;s1s9;s5;s5;s8;s10;s3s9;s13s14;s15;s1s17;s11;s12;s14;s17;s18;s22;s23s24;s6;s6;s4;s7;s7;s11;s11;s12;s12;s13;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.784194 0.000000 4.418227 2.682346 0.000000 5.330327 1.367834 2.502722 0.000000 8.944893 4.163887 5.854651 3.767942 0.000000 6.513818 2.363051 3.896554 1.500080 2.450175 0.000000 7.763501 2.832031 4.430206 2.475991 1.457350 1.517808 0.000000 4.093851 2.324454 2.741244 1.460360 4.909716 2.461046 3.790118 0.000000 2.805390 3.113193 2.338458 2.525153 6.191612 3.771444 4.972003 1.406062 0.000000 1.771803 4.371942 3.612642 3.787408 7.294759 4.850133 6.185374 2.423693 1.397085 0.000000 10.154675 5.043119 6.667768 4.877305 1.464272 3.754351 2.402640 6.161871 7.370886 8.561394 0.000000 9.010530 5.029727 6.284035 4.260925 1.464235 2.868295 2.402631 5.165991 6.406286 7.380357 2.402562 0.000000 4.578591 3.241103 4.134052 2.418258 4.973858 2.682679 4.185591 1.394196 2.433630 2.809737 6.366176 5.076887 0.000000 2.714049 4.906294 4.750519 4.232077 7.318491 4.945515 6.417265 2.774181 2.414484 1.405528 8.691640 7.298057 2.407801 0.000000 3.197261 3.197399 1.228218 2.903586 6.567475 4.341530 5.196461 2.472575 1.482138 2.525598 7.542109 6.893781 3.766487 3.796663 0.000000 4.032786 4.455182 4.962533 3.707486 6.283442 4.050543 5.562495 2.407497 2.802111 2.438016 7.702951 6.251061 1.388602 1.394740 4.282880 0.000000 2.805561 4.518071 2.338337 4.377763 8.026957 5.823360 6.637594 3.842221 2.593061 3.027251 8.950421 8.341720 5.020387 4.430205 1.481842 5.257499 0.000000 1.771870 5.532975 3.612714 5.297383 9.011456 6.681478 7.681244 4.425890 3.027224 2.781285 10.047492 9.224338 5.345667 4.095521 2.525519 5.212434 1.397287 0.000000 10.411716 4.843244 6.734556 5.095704 2.461692 4.246777 2.857179 6.453081 7.610222 8.857192 1.519329 3.759902 6.769892 9.073844 7.660795 8.136217 9.009175 10.168090 0.000000 10.357765 6.401806 7.798152 5.700692 2.461713 4.245271 3.756656 6.526765 7.808245 8.696065 2.880746 1.519312 6.237830 8.460524 8.380690 7.308624 9.834049 10.675160 4.277446 0.000000 3.027914 6.370653 6.124544 5.728037 8.681604 6.367059 7.861145 4.272259 3.811110 2.547086 10.086129 8.570372 3.750919 1.499719 5.072187 2.461530 5.414528 4.727858 10.500925 9.634562 0.000000 4.093902 5.078787 2.741419 5.143320 8.586836 6.595287 7.151222 4.930994 3.842401 4.425950 9.327248 8.998294 6.213781 5.825094 2.472474 6.589975 1.406047 2.423687 9.266117 10.514977 6.810275 0.000000 2.714118 6.787499 4.750597 6.644673 10.349343 8.053337 8.992255 5.824988 4.430148 4.095497 11.333409 10.575140 6.734988 5.320464 3.796534 6.522928 2.414667 1.405502 11.403663 12.038190 5.709472 2.774128 0.000000 4.578688 6.422761 4.134130 6.520979 9.978892 7.978551 8.542533 6.213671 5.020455 5.345691 10.698725 10.374619 7.435980 6.735055 3.766303 7.660076 2.433681 2.809765 10.607095 11.891368 7.515745 1.394078 2.407862 0.000000 4.032859 7.169632 4.962659 7.168377 10.783818 8.622837 9.373198 6.589872 5.257510 5.212431 11.628264 11.094578 7.660041 6.522954 4.282739 7.631564 2.802262 2.438007 11.603079 12.594017 7.042095 2.407438 1.394741 1.388689 0.000000 6.792814 2.600477 4.616189 2.115970 2.651219 1.094138 2.107389 2.740905 4.137532 5.056907 3.994297 3.214307 2.526869 4.921358 4.912487 3.840087 6.370358 7.123112 4.335504 4.343673 6.265575 7.220233 8.506561 8.583093 9.154257 0.000000 6.395090 3.253255 4.171997 2.068197 2.798240 1.092945 2.190531 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3.380034 2.682457 2.166303 2.750029 1.104925 2.200700 2.680178 3.111560 4.307469 4.189487 2.990136 3.657635 4.985242 3.114772 4.686111 4.354460 5.346804 4.782151 3.890184 6.398390 4.952475 6.592130 6.262389 6.980714 1.809675 0.000000 5.397911 2.088496 1.819653 1.054407 4.046006 2.084673 2.694330 2.064512 2.624792 4.022167 5.171273 4.506440 3.261978 4.784186 2.517389 4.453586 3.937524 5.056989 5.673979 5.819717 6.283417 4.532622 6.352754 5.928597 6.716249 2.972152 2.392593 0.000000 7.491218 3.203116 3.298450 2.714385 2.165245 2.184483 1.117833 4.106055 4.768519 6.175610 3.065406 2.609643 5.087666 6.893722 4.399767 6.401902 5.642174 6.923682 3.999937 4.120695 8.399170 5.806621 8.094653 7.145623 8.188986 3.099850 2.573837 2.450462 0.000000 8.056872 2.497349 4.483449 2.700567 2.137489 2.138574 1.102073 4.104755 5.201896 6.473901 2.536238 3.394177 4.623571 6.836938 5.326930 6.009150 6.738823 7.865448 2.760099 4.648526 8.322847 7.184365 9.163064 8.568979 9.470853 2.454959 3.078925 3.046127 1.783975 0.000000 10.423754 6.037095 6.803582 5.845253 2.105318 4.536221 3.399531 7.019869 7.841704 9.056226 1.105440 2.545762 7.567183 9.495393 7.709635 8.790400 8.868699 10.023608 2.163601 2.740226 10.889560 9.012316 11.147448 10.231479 11.240046 4.608622 4.813186 6.067694 3.895071 3.614901 0.000000 10.170721 5.064735 6.195421 5.117808 2.161761 4.165668 2.697892 6.505140 7.414902 8.734749 1.119306 2.945015 7.110104 9.212765 7.236134 8.455491 8.477291 9.721593 2.188524 3.893480 10.685673 8.594751 10.888334 9.878067 10.957197 4.456496 4.697471 5.218144 2.933253 2.584574 1.782523 0.000000 7.385925 5.028399 3.733223 4.039931 2.107167 2.851510 2.516737 4.899645 5.138875 6.377913 3.403206 1.106317 5.939161 7.218623 4.590807 6.997695 5.489886 6.672557 4.618206 2.164780 8.592029 5.506553 7.668579 6.663630 7.663560 3.556950 2.312274 3.871669 2.459005 3.593680 3.620085 3.789818 0.000000 9.065317 5.777986 5.037299 5.125590 2.161415 3.992545 2.949171 6.270673 6.681741 7.997808 2.688963 1.119831 7.247517 8.800035 6.090282 8.437459 7.003769 8.275702 4.199674 2.189782 10.222464 6.837039 9.233684 7.953786 9.090703 4.633997 3.835379 4.910753 2.728214 3.744847 2.654126 2.739120 1.779604 0.000000 5.726649 2.259288 4.842913 2.547968 5.424460 3.272777 4.385167 2.125435 3.441918 3.909010 6.261545 6.451360 1.095002 3.473311 4.654307 2.214135 5.998281 6.461410 5.881776 7.349975 4.753605 7.140469 7.873378 8.427714 8.749052 2.834808 3.945892 3.502163 4.988212 4.161700 7.200559 6.665246 6.103926 7.211024 0.000000 4.899144 4.708626 6.162933 4.620240 7.549092 5.289188 6.660353 3.416109 3.954779 3.424467 8.528384 8.375680 2.171384 2.165538 5.437950 1.095761 6.374058 6.262533 8.132472 9.041194 2.730783 7.749784 7.534752 8.802351 8.706498 4.794486 5.563847 5.397377 7.230881 6.624526 9.357522 9.061017 7.866652 9.253618 2.563509 0.000000 9.697568 4.044159 6.541833 4.524881 2.816546 3.713347 2.892987 5.682185 6.917037 8.021234 2.203355 4.268183 5.781580 8.104463 7.264558 7.060466 8.686362 9.714874 1.104803 5.012207 9.486660 9.207132 11.039948 10.579547 11.427708 3.392109 4.600087 5.111412 3.767732 2.178864 3.098701 2.575787 4.880022 4.672316 5.058858 7.409488 0.000000 10.010119 5.262277 7.142054 5.379765 2.781865 4.170127 3.578977 6.320387 7.419956 8.424335 2.182442 3.990443 6.405256 8.489860 7.767972 7.531274 9.095474 10.050612 1.104107 4.163819 9.783883 9.612480 11.324430 10.921948 11.718175 3.657624 4.754495 6.008099 4.562668 3.368000 2.500133 3.105793 4.746686 4.594094 5.821595 7.849009 1.786624 0.000000 11.242340 5.783593 7.896264 6.159580 3.472969 5.159675 4.121448 7.344391 8.497775 9.627461 2.188088 4.633574 7.500896 9.757129 8.712135 8.748291 10.069023 11.151306 1.106293 5.031046 11.122382 10.449448 12.422192 11.779537 12.706566 4.887435 5.867123 6.638941 4.852389 3.631118 2.508022 2.503772 5.529467 4.837466 6.807481 9.080028 1.785192 1.796770 0.000000 10.046773 7.053710 6.791398 6.440244 2.831847 4.961446 4.271721 7.336877 7.838137 8.941688 2.944992 2.205977 8.016969 9.508447 7.559182 9.057987 8.469304 9.531310 3.982878 1.105144 10.798297 8.510326 10.498413 9.566672 10.513394 5.084650 4.751116 6.581187 4.666631 4.934068 2.164292 3.671670 3.101458 2.574914 7.912231 9.703952 4.862562 3.825562 4.499735 0.000000 8.529796 6.423889 5.842426 5.581049 2.781501 4.074162 3.958672 6.175520 6.537608 7.497596 3.611748 2.182502 6.835103 8.044228 6.370010 7.715661 7.223378 8.138451 4.435127 1.104021 9.250122 7.435282 9.111969 8.476815 9.263200 4.115690 3.606521 5.805199 4.476742 4.797702 3.295868 4.500326 2.508217 3.106918 6.899904 8.378148 5.064941 4.036126 5.252623 1.785544 0.000000 9.225085 7.329915 6.082514 6.417460 3.477305 5.040512 4.612636 7.150800 7.324567 8.392778 4.154313 2.188888 8.042654 9.165593 6.796395 8.978251 7.449622 8.490895 5.378348 1.106318 10.406700 7.312999 9.295488 8.220423 9.172628 5.402929 4.473291 6.357820 4.730971 5.538828 3.644997 4.714665 2.502325 2.509783 8.173245 9.755339 6.072491 5.262188 6.048175 1.784467 1.797222 0.000000 2.898398 6.914248 6.549941 6.361579 9.645228 7.227239 8.685082 4.876073 4.271425 2.907731 10.895361 10.048452 4.490487 2.182831 5.368894 3.272049 5.481496 4.647194 10.878536 10.718942 1.107106 6.855009 5.470319 7.437241 6.833528 7.147073 7.069906 6.656272 8.915463 8.938828 11.666355 11.348396 9.228587 10.846403 5.401131 3.489250 10.239453 10.655568 11.915361 11.608889 10.089079 11.142703 0.000000 2.886962 7.117789 6.548921 6.374909 9.129638 6.875951 8.404860 4.878438 4.257505 2.895524 10.421188 9.439826 4.518988 2.183401 5.360297 3.293863 5.473910 4.636039 10.414982 9.877211 1.106848 6.848533 5.458875 7.429910 6.824115 6.675658 6.559658 6.770202 8.758933 8.783599 11.068813 11.020753 8.641480 10.340915 5.463908 3.519223 9.919143 10.038678 11.477939 10.763349 9.126698 10.265076 1.779099 0.000000 4.089954 6.692810 7.080915 6.299067 9.295266 6.970337 8.456213 4.843313 4.673736 3.474096 10.440524 9.868410 4.034640 2.166253 6.022282 2.627334 6.455644 5.829060 10.206090 10.417210 1.102153 7.880334 6.811529 8.629738 8.157306 6.621280 6.935723 6.855145 8.901976 8.612611 11.191454 11.005923 9.187149 10.767829 4.758546 2.348418 9.571272 9.858415 11.207064 11.204800 9.680635 10.963691 1.784983 1.786001 0.000000 5.002350 6.182801 2.344004 4.966753 6.463480 5.271269 5.728200 5.024139 4.110888 5.016195 7.772101 5.873400 6.388204 6.410746 2.628026 6.969229 2.155943 3.417235 8.812746 6.838409 7.510437 1.094088 3.914032 2.185044 3.445610 6.239510 4.599774 4.103642 5.036909 6.551609 8.271492 7.773791 4.831390 5.989805 7.103430 8.064956 8.608372 9.067745 9.767583 7.858472 6.964875 6.694391 7.582575 7.577804 8.482915 0.000000 2.832021 8.777413 5.834656 7.604028 10.061495 8.150125 9.315934 6.578751 5.148818 4.537746 11.525487 9.699523 7.321977 5.565545 4.750824 6.883954 3.458502 2.181869 12.185839 10.273567 5.591663 3.915848 1.095429 3.444110 2.174497 8.642848 7.421435 7.232905 9.063321 10.038944 12.052049 11.839527 8.611112 10.222586 8.396836 7.728974 11.855014 12.100320 13.269722 11.365565 9.903794 10.172803 5.248725 5.236030 6.674176 5.009392 0.000000 5.724620 8.618030 4.787431 7.387638 8.810401 7.685787 8.205554 7.189293 6.009961 6.471527 10.132238 8.026226 8.462829 7.885521 4.657895 8.757913 3.456949 3.919315 11.235483 8.752334 8.645141 2.169164 3.439986 1.094581 2.185311 8.587231 6.900913 6.568432 7.520263 9.065943 10.516548 10.151213 6.974497 8.094610 9.308950 9.828284 11.090950 11.430364 12.191038 9.801405 8.849905 8.373158 8.524516 8.518021 9.718702 2.527382 4.348045 0.000000 4.906659 9.672040 6.096863 8.428814 10.360177 8.848587 9.709976 7.780836 6.385821 6.276189 11.784533 9.708074 8.819746 7.539539 5.427341 8.707592 3.944016 3.435452 12.711510 10.296686 7.863343 3.434391 2.167289 2.187923 1.095231 9.564627 8.031498 7.798709 9.217033 10.538765 12.208026 11.956416 8.606688 9.996181 9.820430 9.674675 12.495328 12.753159 13.744329 11.393544 10.152977 9.975572 7.573705 7.564125 8.964300 4.358033 2.498767 2.521986 0.000000 0.2866496 0.1167324 0.0914152 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= 287 287 287 287 288 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 17009 LenP2D= 51350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 291 291 291 291 291 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1432.32887578431 -1430.51177072451 1.817105059795 -1432.17761176253 -1.665841038021 -1428.02751604851 4.150095714028 -1432.91303960897 -4.885523560461 -1432.92427749187 -0.011237882903 -1432.96256753403 -0.038290042161 -1432.96393732140 -0.001369787367 -1432.96416292880 -0.000225607403 -1432.96423750754 -0.000074578735 -1432.96425200555 -0.000014498014 -1432.96426259041 -0.000010584862 -1432.96426718882 -0.000004598412 -1432.96426343168 0.000003757139 -1432.96427288029 -0.000009448608 -1432.96426871177 0.000004168522 -1432.96427317736 -0.000004465587 -1432.96427336070 -0.000000183347 -1432.96427336482 -0.000000004112 -1432.96427336502 -0.000000000206 -1432.96427336508 -0.000000000059 -1432.96427336509 -0.000000000005 -1432.96427337 22 1.428570326157e+03 -7.974350966483e+03 2.803675381016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. -4.90797374e-01 1.29498608e+00 1.43544123e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016188487 0.017588982 0.002162888 -0.004649922 -0.019986658 -0.045677480 0.044590632 -0.054774247 0.012276195 0.016421624 -0.000575725 0.020715538 -0.000529403 0.007126702 0.002210098 0.007846077 -0.000625746 -0.001332567 -0.009574942 -0.001476421 -0.007415195 0.013989026 0.021149857 0.002922441 -0.006778108 -0.024460592 0.002214206 0.011449804 0.008660661 -0.004081678 0.007258846 -0.000049709 -0.018349614 0.012391835 0.016488302 -0.003718890 0.001157233 0.012365936 -0.004789817 -0.006850884 0.027763900 -0.000774630 -0.036647109 0.033080985 -0.001394183 -0.002481691 -0.006019491 -0.000748467 0.017471141 0.005252024 -0.003386147 -0.011936725 -0.009148053 -0.000074082 0.003004874 -0.012633759 -0.004716353 0.008938856 0.002949941 0.010390031 -0.003596740 0.003788379 0.000203739 -0.003441844 -0.012674650 -0.000331775 -0.011808692 0.009349987 0.001618980 0.008661416 -0.014483308 -0.000433311 -0.012589045 0.006795077 0.001122201 0.001194820 0.004454255 0.000650198 0.005226349 0.007791496 0.004885674 -0.010426213 -0.009412557 0.006253156 -0.004274071 -0.011115711 0.012490390 -0.002012637 -0.000617730 -0.004132259 0.003276552 0.006290603 0.004369928 -0.001668134 -0.008722814 0.012233882 -0.008716294 0.001966730 -0.002420827 -0.004473768 -0.008982389 0.011816105 0.006768670 -0.007543528 0.000162963 -0.001629583 0.005574472 -0.000209960 -0.005297464 -0.002641977 -0.002371119 -0.001518953 0.004955851 -0.002794021 0.005381487 -0.004531313 -0.000990013 0.005523930 -0.003387747 0.000130316 0.000123476 0.000912904 -0.005967150 0.000688580 0.004512896 0.005587855 -0.009057562 0.000041718 -0.001710720 -0.008321656 0.001016558 0.004545457 0.004129132 0.002031015 -0.000675833 0.008484462 0.002847096 -0.000295582 -0.002305576 0.005629594 -0.000065109 -0.000802449 -0.006156146 -0.000240406 -0.006400872 -0.000365652 0.000134947 0.054774247 0.011368696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1433.01677330438 -1433.01675538496 0.000017919425 -1433.01675784097 -0.000002456017 -1433.01655134045 0.000206500523 -1433.01656029248 -0.000008952034 -1433.01655811584 0.000002176641 -1433.01656048394 -0.000002368095 -1433.01656056186 -0.000000077918 -1433.01656056437 -0.000000002509 -1433.01656056608 -0.000000001711 -1433.01656056615 -0.000000000075 -1433.01656056613 0.000000000020 -1433.01656057 12 1.426712713692e+03 -7.945533514344e+03 2.790365088884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 402653184 MDV= 402460539 LenX= 402460539 LenY= 402366462 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.134086 -18.762397 -18.681502 -14.102111 -13.979037 -10.005801 -9.973024 -9.971024 -9.960341 -9.951558 -9.944077 -9.941714 -9.936385 -9.935996 -9.927829 -9.927160 -9.927128 -9.922943 -9.915025 -9.912288 -9.910045 -9.909641 -9.908121 -9.877006 -9.871656 -7.736013 -5.758726 -5.753264 -5.746385 -0.958268 -0.932037 -0.828056 -0.826497 -0.807033 -0.759034 -0.743564 -0.723353 -0.712028 -0.702989 -0.678455 -0.674200 -0.671968 -0.638294 -0.618098 -0.607216 -0.590398 -0.560114 -0.557426 -0.551328 -0.534173 -0.516191 -0.501997 -0.494809 -0.476044 -0.452666 -0.443245 -0.438540 -0.431094 -0.422327 -0.414176 -0.408952 -0.404150 -0.399018 -0.396992 -0.393635 -0.385848 -0.381367 -0.380360 -0.370914 -0.363989 -0.358777 -0.349758 -0.346931 -0.343148 -0.338594 -0.336305 -0.331741 -0.326482 -0.322711 -0.318782 -0.308472 -0.307759 -0.302525 -0.296997 -0.296621 -0.281414 -0.279418 -0.255118 -0.251081 -0.243570 -0.227765 -0.211148 -0.154088 -0.146941 -0.140522 -0.119184 -0.070122 -0.058617 -0.051660 -0.015598 -0.001298 0.008677 0.064464 0.070787 0.082338 0.093506 0.094796 0.095838 0.099128 0.102511 0.104587 0.110854 0.112884 0.115233 0.120743 0.125099 0.129520 0.134949 0.136247 0.137486 0.144879 0.148556 0.150153 0.155956 0.161743 0.166739 0.169676 0.174102 0.177032 0.180844 0.185600 0.187290 0.190096 0.194482 0.195791 0.198576 0.205124 0.211468 0.217186 0.221244 0.224005 0.229118 0.234164 0.235993 0.241491 0.244756 0.250125 0.251236 0.258717 0.272912 0.274784 0.276434 0.278031 0.282043 0.286619 0.300538 0.303231 0.309863 0.311964 0.315034 0.319403 0.323123 0.334653 0.337946 0.344265 0.345645 0.348135 0.353099 0.357136 0.359711 0.365288 0.367055 0.374540 0.379297 0.382237 0.385704 0.389377 0.396934 0.401913 0.404883 0.408795 0.416259 0.425001 0.430345 0.435921 0.451789 0.456552 0.462711 0.467419 0.476910 0.478342 0.484085 0.489203 0.495432 0.506665 0.509969 0.517653 0.525629 0.536524 0.552208 0.555864 0.572519 0.585432 0.589617 0.596075 0.611680 0.621494 0.623800 0.626729 0.636297 0.658536 0.668229 0.673316 0.706258 0.728594 0.760705 0.764348 0.783939 0.786993 0.794382 0.813538 0.828885 0.839709 0.851615 0.866926 0.875078 0.881049 0.885196 0.905249 0.911291 0.923202 0.936890 0.939980 0.947213 0.952811 0.965056 0.971266 0.981144 0.985927 1.001855 1.019734 1.032113 1.038034 1.055789 1.057845 1.061477 1.067585 1.082488 1.089930 1.100216 1.109757 1.113237 1.117399 1.123662 1.126879 1.150755 1.166884 1.179866 1.188181 1.189617 1.205885 1.219332 1.224375 1.234611 1.240197 1.271542 1.294928 1.314299 1.328923 1.377850 1.415732 1.431062 1.460063 1.527758 1.612886 1.672188 1.744953 5.092601 5.159489 5.335953 7.570308 22.259146 22.424267 22.510206 22.514474 22.544933 22.559663 22.564518 22.571912 22.578592 22.626420 22.627842 22.641507 22.654422 22.658674 22.667906 22.687123 22.697248 22.720535 22.761206 22.790699 31.488571 31.549538 41.547296 41.580300 191.854615 121.095590 29.117114 29.121687 22.047600 22.049751 15.954587 15.953401 15.953536 15.953521 15.952911 15.952500 15.954859 15.955032 15.955218 15.955047 15.954351 15.954343 15.955874 15.952940 15.959195 15.955528 15.959283 15.957428 15.957126 15.957094 18.391703 17.451122 17.460359 17.470992 2.448669 2.170264 1.650338 1.719403 1.534107 1.870996 1.876564 1.879583 1.672456 1.692967 1.403997 1.622819 1.817715 1.526789 1.611965 1.633485 1.538189 1.535871 1.507316 1.389907 1.590719 1.660126 1.286204 1.368629 1.465807 1.374550 1.437458 1.260288 1.493148 1.171596 1.232915 1.242014 1.273546 1.189568 1.200083 1.436113 1.054584 1.815271 1.299561 1.171713 1.303825 1.500709 1.202306 1.489752 1.714449 1.299656 1.400974 1.319965 1.224231 1.458398 1.514506 1.321220 1.577694 1.283476 1.183851 1.286974 1.321729 1.235081 1.194880 1.314676 1.442133 2.372705 1.666823 1.751006 2.254412 2.283944 1.790499 1.456922 1.484405 1.608237 2.091954 1.731425 2.526470 1.825676 2.004571 1.424479 1.122960 1.174084 2.007709 1.562275 1.347155 1.437608 1.347823 1.223384 1.505239 1.341543 1.458738 1.258094 1.340991 1.505717 1.404723 1.464702 1.403271 1.452226 1.318838 0.952387 1.389256 1.257926 1.177507 1.223216 1.363239 1.215759 1.411014 1.188691 1.284320 1.254758 1.202626 1.458297 1.597320 1.236927 1.308402 1.382361 1.356361 1.251135 1.428200 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74106 1.22730 0.97876 1.00547 1.08648 0.88397 1.79718 1.79549 1.80263 0.21069 0.21078 0.20991 0.68838 0.66877 0.75657 0.55081 0.48895 0.69526 1.13279 0.85900 0.97265 0.97592 1.18613 1.26380 0.81630 0.45700 0.51273 0.25697 1.13249 0.85922 0.96301 0.89251 1.12855 1.15360 1.09621 0.33651 0.34435 0.41322 1.15949 0.83071 0.83921 0.85290 0.98333 1.04414 0.96034 0.19470 0.26713 0.15160 1.15937 0.83095 0.82596 0.75577 0.89411 1.20440 0.91478 0.04573 0.40706 0.06500 1.17445 0.81391 0.74473 0.63181 0.82513 0.94151 0.83130 0.10421 0.17807 0.12835 1.17430 0.81418 0.73036 0.65055 0.85344 0.89885 0.88898 0.09183 0.14360 0.14048 1.17444 0.81371 0.76225 0.39487 0.83890 0.85755 0.84856 -0.10057 0.00713 0.09675 1.17428 0.81376 0.74195 0.48068 0.88229 0.89092 0.85061 -0.19890 -0.08988 0.12585 1.17440 0.81369 0.73051 0.81185 0.82523 0.92325 0.82470 0.06571 0.13008 0.21013 1.17436 0.81426 0.73478 0.61309 0.80167 0.89913 0.91948 0.07519 0.15057 0.14176 1.17436 0.81425 0.73440 0.61630 0.92229 0.88401 0.81410 0.17330 0.16185 0.02964 1.17435 0.81397 0.75486 0.55357 0.91545 0.88119 0.82883 0.20918 0.07474 0.18470 1.17437 0.81390 0.75423 0.38981 0.89050 0.87691 0.81731 -0.05054 -0.17790 0.04024 1.17454 0.81359 0.77836 0.40962 0.85302 0.86380 0.77580 0.06025 0.08206 0.13190 1.17441 0.81399 0.75441 0.56967 0.87746 0.92098 0.80761 0.09940 0.20919 0.20071 1.17431 0.81377 0.74898 0.45366 0.87950 0.90165 0.83896 -0.13669 -0.21244 0.12679 1.17440 0.81374 0.73908 0.73610 0.91985 0.83352 0.82609 0.04571 0.02882 0.19466 1.17426 0.81435 0.72705 0.67920 0.90801 0.88905 0.90793 0.20308 0.17002 0.20134 1.17426 0.81434 0.72711 0.67567 0.91027 0.91457 0.87858 0.21086 0.21445 0.15488 1.17417 0.81430 0.72083 0.74087 0.90980 0.89440 0.93495 0.20511 0.19327 0.23617 1.17440 0.81398 0.75610 0.56080 0.91718 0.90033 0.78678 0.13736 0.14613 0.15190 1.17435 0.81405 0.75014 0.54300 0.89298 0.91385 0.81472 0.14169 0.09720 0.15772 1.17439 0.81413 0.75329 0.54055 0.88007 0.91909 0.81240 0.00893 0.15078 0.19010 1.17444 0.81411 0.75928 0.53807 0.90177 0.89163 0.80080 0.12823 0.01018 0.20245 0.51168 0.22307 0.51328 0.26498 0.46910 0.16061 0.51202 0.29150 0.50975 0.23439 0.51823 0.28158 0.51304 0.29567 0.51774 0.27113 0.51271 0.29613 0.49906 0.18875 0.51479 0.24125 0.51148 0.26243 0.50938 0.26853 0.50962 0.28676 0.51233 0.27917 0.50919 0.26563 0.50959 0.28535 0.50556 0.24869 0.50587 0.25080 0.51099 0.25158 0.50844 0.20171 0.51334 0.23728 0.51469 0.24532 0.51458 0.24616 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 S O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.201530 -0.433299 -0.319667 -0.283545 -0.103112 -0.373472 -0.386574 0.306397 0.328441 -0.509546 -0.324297 -0.324491 -0.390848 0.471165 0.057052 -0.427832 0.411512 -0.311961 -0.674277 -0.674993 -0.823872 -0.344961 -0.299709 -0.243744 -0.220976 0.265252 0.221739 0.370293 0.196481 0.255861 0.200197 0.191292 0.211125 0.191158 0.312187 0.243961 0.226093 0.222090 0.203620 0.208497 0.225181 0.205067 0.245745 0.243326 0.237429 0.289848 0.249386 0.239990 0.239261 0.00000 -1.58320782e+00 5.01590164e-01 1.68801163e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0241 1.2749 4.2905 6.0189 -139.0658 -140.0560 -167.5334 -3.9568 0.6581 -11.4324 9.8192 8.8291 -18.6483 -3.9568 0.6581 -11.4324 -117.1113 -28.7449 69.7405 -52.4028 -51.3589 65.8559 -71.3087 -22.4333 -8.2935 19.4783 -10176.5295 -2809.1350 -2477.2677 550.3709 154.4202 609.8582 568.2761 482.2302 699.4052 -2225.7668 -2141.8247 -787.6301 142.3789 99.0117 259.4102 0 -1433.0165606 7.922E-9 1.472E-5 7.3003643,6.5641857,-13.86455,-2.9417697,0.4893125,-8.4996921 C01 [X(C20H24N2O2S1)] -1.5832078 0.5015902 1.6880116 @ -0.000004479 -0.000001942 0.000009622 -0.000002799 -0.000001246 0.000014173 0.000063949 -0.000054183 -0.000002293 0.000040323 0.000016462 -0.000002438 0.000000279 -0.000006342 -0.000004469 -0.000028358 -0.000005823 -0.000021499 0.000027286 -0.000002464 0.000026766 -0.000017187 -0.000007783 0.000010695 0.000023880 -0.000030269 0.000003342 -0.000003018 0.000045814 -0.000017348 -0.000011458 -0.000004996 0.000001218 0.000001725 0.000015063 -0.000008191 -0.000004110 0.000005142 0.000001138 -0.000016072 -0.000024540 0.000019460 -0.000068596 0.000077591 -0.000012332 0.000019599 0.000004917 -0.000019656 0.000007767 -0.000016327 0.000005094 0.000006005 0.000004960 -0.000005355 0.000002220 0.000005389 -0.000012551 -0.000005050 -0.000000913 -0.000011740 -0.000000443 0.000001493 0.000001850 -0.000002604 0.000000147 -0.000001575 -0.000004559 0.000000952 0.000002714 0.000002267 -0.000001101 -0.000001904 -0.000003898 0.000006768 0.000001984 0.000000703 -0.000001459 0.000000979 -0.000003267 0.000004698 0.000003680 -0.000010307 -0.000012486 0.000008268 -0.000002981 -0.000008903 -0.000005020 -0.000007811 0.000003294 -0.000002771 0.000001871 0.000001829 0.000004633 -0.000000028 -0.000008074 0.000000656 -0.000001523 -0.000004905 -0.000000533 0.000000167 -0.000005472 0.000001097 -0.000007729 0.000005391 -0.000003538 0.000000507 -0.000000782 0.000000966 0.000003910 0.000003771 0.000004027 -0.000001551 -0.000004418 0.000002586 -0.000001545 -0.000005140 0.000002322 0.000004774 0.000003034 0.000002036 0.000000086 -0.000000479 0.000004611 0.000000568 -0.000005135 0.000001695 0.000001231 0.000001095 -0.000002789 -0.000001145 0.000000301 -0.000001072 0.000003113 0.000002783 0.000003043 -0.000000167 0.000001858 -0.000000136 -0.000000547 0.000001674 -0.000001295 -0.000000280 0.000000733 0.000000650 -0.000000718 0.000000022 -0.000000801 332.2911999999998 AuxInfo=1/0/N:19,20,21,11,12,24,25,22,23,16,13,7,6,14,17,8,18,9,15,10,5,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4,23.1,24.1/rA:49SO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s8;s1s9;s5;s5;s8;s10;s3s9;s13s14;s15;s1s17;s11;s12;s14;s17;s18;s22;s23s24;s6;s6;s4;s7;s7;s11;s11;s12;s12;s13;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000145794 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H24N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.2911999999998 0 1 AuxInfo=1/0/N:19,20,21,11,12,24,25,22,23,16,13,7,6,14,17,8,18,9,15,10,5,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4,23.1,24.1/rA:49SO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s8;s1s9;s5;s5;s8;s10;s3s9;s13s14;s15;s1s17;s11;s12;s14;s17;s18;s22;s23s24;s6;s6;s4;s7;s7;s11;s11;s12;s12;s13;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12242.inp" -scrdir="/scratch/" chk=000145794-Freq.chk nprocshared=4 mem=3GB #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 000145794 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000219 0.000049 0.077071 0.024601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.133745e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2295.4391091653 306 708 306 95 95 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.2911999999998 AuxInfo=1/0/N:19,20,21,11,12,24,25,22,23,16,13,7,6,14,17,8,18,9,15,10,5,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4,23.1,24.1/rA:49SO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s8;s1s9;s5;s5;s8;s10;s3s9;s13s14;s15;s1s17;s11;s12;s14;s17;s18;s22;s23s24;s6;s6;s4;s7;s7;s11;s11;s12;s12;s13;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.504291 0.000000 4.563870 3.879892 0.000000 5.463001 1.427295 2.623346 0.000000 8.358783 4.263729 4.787171 3.824392 0.000000 6.130588 2.441061 3.105567 1.542410 2.474276 0.000000 7.498462 2.895583 3.775967 2.509822 1.481301 1.537581 0.000000 4.164234 2.433453 2.855724 1.510858 4.964959 2.491790 3.843340 0.000000 2.873333 3.723304 2.407553 2.591885 5.741910 3.386680 4.720823 1.437475 0.000000 1.822403 4.807232 3.731388 3.860807 6.982804 4.610657 6.039327 2.439106 1.435813 0.000000 9.771072 4.985811 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4.155780 6.671940 8.407581 7.042743 7.731979 6.312537 5.058272 5.418176 9.785741 7.751077 7.533498 6.823585 3.794168 7.743684 2.466835 2.824734 10.781924 8.492545 7.553482 1.401586 2.449073 0.000000 4.067513 8.581520 5.029874 7.334544 9.350206 7.773963 8.658488 6.696373 5.311693 5.287550 10.777913 8.768213 7.761141 6.600107 4.332241 7.712149 2.848795 2.444311 11.669049 9.417840 7.056345 2.440468 1.405914 1.420497 0.000000 6.409166 2.652377 4.063243 2.132950 2.763493 1.100901 2.181449 2.709336 3.787280 4.782515 3.819829 3.745649 3.010492 4.965550 4.359940 4.182152 5.743837 6.571619 3.801640 4.529564 6.361397 6.543214 7.919129 7.881548 8.492245 0.000000 5.613253 3.380034 2.682457 2.166303 2.750029 1.104925 2.200700 2.680179 3.111561 4.307470 4.189487 2.990137 3.657635 4.985242 3.114772 4.686111 4.354460 5.346804 4.782151 3.890184 6.398390 4.952475 6.592130 6.262390 6.980714 1.809675 0.000000 5.397911 2.088496 1.819654 1.054406 4.046005 2.084673 2.694329 2.064511 2.624792 4.022167 5.171273 4.506440 3.261978 4.784186 2.517389 4.453586 3.937524 5.056990 5.673979 5.819716 6.283417 4.532622 6.352754 5.928598 6.716249 2.972152 2.392592 0.000000 7.491218 3.203116 3.298451 2.714385 2.165245 2.184483 1.117833 4.106055 4.768520 6.175611 3.065406 2.609643 5.087666 6.893722 4.399768 6.401902 5.642174 6.923682 3.999937 4.120695 8.399170 5.806621 8.094652 7.145623 8.188986 3.099850 2.573837 2.450462 0.000000 8.056872 2.497349 4.483449 2.700568 2.137489 2.138574 1.102074 4.104755 5.201896 6.473901 2.536238 3.394177 4.623571 6.836938 5.326930 6.009150 6.738823 7.865448 2.760099 4.648527 8.322847 7.184365 9.163063 8.568979 9.470853 2.454959 3.078925 3.046127 1.783975 0.000000 10.423754 6.037095 6.803582 5.845254 2.105318 4.536221 3.399531 7.019869 7.841704 9.056226 1.105440 2.545762 7.567183 9.495393 7.709635 8.790400 8.868699 10.023608 2.163601 2.740227 10.889560 9.012316 11.147447 10.231479 11.240046 4.608622 4.813186 6.067694 3.895071 3.614901 0.000000 10.170721 5.064734 6.195421 5.117808 2.161761 4.165668 2.697892 6.505139 7.414902 8.734749 1.119306 2.945015 7.110104 9.212764 7.236134 8.455491 8.477291 9.721593 2.188523 3.893481 10.685673 8.594751 10.888333 9.878067 10.957196 4.456496 4.697470 5.218144 2.933252 2.584573 1.782523 0.000000 7.385925 5.028400 3.733223 4.039931 2.107168 2.851510 2.516737 4.899645 5.138875 6.377913 3.403207 1.106318 5.939161 7.218623 4.590806 6.997695 5.489886 6.672557 4.618206 2.164780 8.592028 5.506553 7.668579 6.663630 7.663560 3.556950 2.312274 3.871669 2.459005 3.593680 3.620086 3.789819 0.000000 9.065318 5.777986 5.037299 5.125591 2.161415 3.992545 2.949172 6.270673 6.681742 7.997808 2.688964 1.119831 7.247517 8.800036 6.090283 8.437459 7.003769 8.275702 4.199674 2.189782 10.222465 6.837040 9.233684 7.953787 9.090703 4.633997 3.835379 4.910753 2.728214 3.744847 2.654126 2.739120 1.779605 0.000000 5.726649 2.259290 4.842914 2.547968 5.424460 3.272777 4.385167 2.125434 3.441917 3.909009 6.261546 6.451361 1.095001 3.473310 4.654306 2.214134 5.998281 6.461409 5.881777 7.349975 4.753605 7.140469 7.873377 8.427713 8.749052 2.834808 3.945892 3.502163 4.988212 4.161700 7.200559 6.665246 6.103926 7.211024 0.000000 4.899144 4.708627 6.162933 4.620241 7.549092 5.289188 6.660353 3.416109 3.954779 3.424468 8.528384 8.375681 2.171384 2.165539 5.437951 1.095762 6.374059 6.262534 8.132472 9.041194 2.730784 7.749784 7.534752 8.802351 8.706499 4.794486 5.563847 5.397377 7.230882 6.624527 9.357522 9.061016 7.866652 9.253619 2.563509 0.000000 9.697568 4.044159 6.541833 4.524881 2.816546 3.713346 2.892987 5.682185 6.917037 8.021235 2.203355 4.268184 5.781580 8.104463 7.264558 7.060467 8.686362 9.714874 1.104803 5.012208 9.486660 9.207132 11.039947 10.579547 11.427708 3.392109 4.600087 5.111412 3.767731 2.178864 3.098701 2.575786 4.880022 4.672315 5.058859 7.409488 0.000000 10.010120 5.262277 7.142055 5.379765 2.781865 4.170127 3.578977 6.320387 7.419956 8.424335 2.182442 3.990444 6.405256 8.489860 7.767973 7.531274 9.095474 10.050613 1.104107 4.163820 9.783883 9.612481 11.324430 10.921948 11.718175 3.657624 4.754496 6.008099 4.562669 3.368001 2.500133 3.105792 4.746686 4.594095 5.821595 7.849009 1.786624 0.000000 11.242341 5.783593 7.896265 6.159581 3.472970 5.159675 4.121448 7.344391 8.497775 9.627462 2.188087 4.633574 7.500896 9.757129 8.712136 8.748292 10.069023 11.151307 1.106293 5.031046 11.122382 10.449449 12.422191 11.779538 12.706566 4.887435 5.867123 6.638941 4.852389 3.631119 2.508022 2.503773 5.529467 4.837466 6.807482 9.080029 1.785192 1.796769 0.000000 10.046774 7.053710 6.791398 6.440244 2.831847 4.961446 4.271721 7.336877 7.838138 8.941689 2.944993 2.205977 8.016969 9.508447 7.559182 9.057987 8.469303 9.531310 3.982878 1.105144 10.798297 8.510326 10.498413 9.566672 10.513394 5.084650 4.751116 6.581187 4.666631 4.934069 2.164292 3.671670 3.101458 2.574914 7.912231 9.703952 4.862562 3.825563 4.499735 0.000000 8.529796 6.423889 5.842426 5.581049 2.781501 4.074162 3.958671 6.175519 6.537609 7.497596 3.611748 2.182502 6.835102 8.044228 6.370010 7.715661 7.223378 8.138451 4.435127 1.104020 9.250122 7.435282 9.111969 8.476815 9.263200 4.115690 3.606521 5.805198 4.476741 4.797701 3.295867 4.500325 2.508217 3.106918 6.899904 8.378148 5.064940 4.036126 5.252622 1.785544 0.000000 9.225085 7.329915 6.082514 6.417460 3.477304 5.040511 4.612635 7.150799 7.324567 8.392778 4.154313 2.188887 8.042654 9.165593 6.796395 8.978251 7.449621 8.490895 5.378347 1.106317 10.406700 7.313000 9.295488 8.220423 9.172628 5.402929 4.473291 6.357820 4.730971 5.538828 3.644997 4.714665 2.502324 2.509783 8.173245 9.755339 6.072490 5.262188 6.048175 1.784466 1.797222 0.000000 2.898397 6.914249 6.549941 6.361579 9.645228 7.227239 8.685081 4.876073 4.271424 2.907730 10.895361 10.048452 4.490487 2.182831 5.368894 3.272049 5.481496 4.647193 10.878537 10.718942 1.107106 6.855008 5.470319 7.437241 6.833528 7.147073 7.069906 6.656272 8.915463 8.938828 11.666355 11.348396 9.228587 10.846403 5.401130 3.489251 10.239453 10.655568 11.915361 11.608889 10.089079 11.142703 0.000000 2.886962 7.117790 6.548921 6.374910 9.129638 6.875952 8.404860 4.878439 4.257506 2.895524 10.421189 9.439827 4.518988 2.183401 5.360297 3.293863 5.473910 4.636039 10.414983 9.877211 1.106848 6.848533 5.458876 7.429910 6.824115 6.675658 6.559659 6.770203 8.758934 8.783600 11.068813 11.020753 8.641481 10.340916 5.463908 3.519223 9.919144 10.038678 11.477939 10.763350 9.126699 10.265077 1.779099 0.000000 4.089953 6.692810 7.080915 6.299067 9.295266 6.970337 8.456212 4.843313 4.673735 3.474095 10.440524 9.868411 4.034639 2.166252 6.022282 2.627334 6.455644 5.829060 10.206090 10.417209 1.102153 7.880334 6.811528 8.629738 8.157305 6.621280 6.935722 6.855144 8.901976 8.612610 11.191454 11.005922 9.187149 10.767829 4.758545 2.348418 9.571272 9.858415 11.207064 11.204800 9.680634 10.963691 1.784984 1.786001 0.000000 5.002351 6.182801 2.344004 4.966753 6.463480 5.271269 5.728200 5.024139 4.110889 5.016196 7.772102 5.873400 6.388205 6.410746 2.628027 6.969229 2.155943 3.417235 8.812746 6.838409 7.510437 1.094088 3.914032 2.185044 3.445610 6.239510 4.599774 4.103642 5.036909 6.551609 8.271492 7.773791 4.831390 5.989805 7.103430 8.064957 8.608372 9.067745 9.767583 7.858471 6.964874 6.694390 7.582575 7.577805 8.482915 0.000000 2.832021 8.777413 5.834656 7.604028 10.061494 8.150125 9.315933 6.578751 5.148818 4.537746 11.525487 9.699523 7.321977 5.565545 4.750823 6.883954 3.458502 2.181869 12.185839 10.273567 5.591663 3.915847 1.095429 3.444110 2.174496 8.642847 7.421435 7.232905 9.063321 10.038944 12.052049 11.839527 8.611111 10.222586 8.396835 7.728974 11.855014 12.100320 13.269722 11.365565 9.903794 10.172803 5.248724 5.236030 6.674176 5.009391 0.000000 5.724620 8.618031 4.787431 7.387638 8.810400 7.685787 8.205554 7.189293 6.009961 6.471527 10.132238 8.026226 8.462829 7.885521 4.657895 8.757913 3.456948 3.919315 11.235483 8.752333 8.645141 2.169164 3.439986 1.094581 2.185311 8.587230 6.900913 6.568432 7.520263 9.065943 10.516548 10.151212 6.974496 8.094610 9.308949 9.828284 11.090950 11.430364 12.191038 9.801404 8.849905 8.373157 8.524516 8.518021 9.718701 2.527382 4.348045 0.000000 4.906659 9.672041 6.096864 8.428814 10.360178 8.848588 9.709976 7.780837 6.385822 6.276189 11.784534 9.708075 8.819746 7.539540 5.427342 8.707593 3.944016 3.435453 12.711510 10.296686 7.863343 3.434391 2.167289 2.187923 1.095231 9.564627 8.031498 7.798709 9.217033 10.538766 12.208026 11.956416 8.606688 9.996182 9.820430 9.674676 12.495328 12.753160 13.744330 11.393544 10.152977 9.975572 7.573705 7.564126 8.964300 4.358033 2.498767 2.521987 0.000000 C20H24N2O2S 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 0 332.2911999999998 AuxInfo=1/0/N:19,20,21,11,12,24,25,22,23,16,13,7,6,14,17,8,18,9,15,10,5,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.4,23.1,24.1/rA:49SO1O1N4NCCC3C3C3CCC3C3C3C3C3C3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s4;s5s6;s4;s8;s1s9;s5;s5;s8;s10;s3s9;s13s14;s15;s1s17;s11;s12;s14;s17;s18;s22;s23s24;s6;s6;s4;s7;s7;s11;s11;s12;s12;s13;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2866495 0.1167324 0.0914152 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= 20503 NPrTT= 102974 LenC2= 17009 LenP2D= 51350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.37D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 291 291 291 291 291 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1432.41543755020 -1430.11031138866 2.305126161548 -1432.05268819264 -1.942376803984 -1427.73605533730 4.316632855343 -1432.92956026365 -5.193504926352 -1432.97360007685 -0.044039813202 -1433.01236139997 -0.038761323113 -1433.01539553918 -0.003034139219 -1433.01596942685 -0.000573887662 -1433.01635497574 -0.000385548898 -1433.01639293540 -0.000037959661 -1433.01643831906 -0.000045383660 -1433.01645268729 -0.000014368225 -1433.01645658057 -0.000003893284 -1433.01654464745 -0.000088066874 -1433.01655491162 -0.000010264170 -1433.01655338292 0.000001528697 -1433.01655497327 -0.000001590352 -1433.01655515575 -0.000000182480 -1433.01655515971 -0.000000003954 -1433.01655515999 -0.000000000281 -1433.01655515997 0.000000000020 -1433.01655516002 -0.000000000051 -1433.01655516 23 1.426712892545e+03 -7.945534154149e+03 2.790365597278e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 402653184 MDV= 402460031 LenX= 402460031 LenY= 402365954 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652384 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= 710000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 3.13D+03 3.18D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 7.99D+02 4.91D+00. 147 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 2.92D+00 1.86D-01. 147 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.73D-03 2.68D-03. 95 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 2.85D-07 3.76D-05. 13 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.48D-11 3.00D-07. 2 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 4.57D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 698 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.534 40.535 332.863 -45.804 12.544 166.092 858.365 124.898 689.887 -221.002 18.742 351.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9528.600S 2017-07-21T14:16:15.000+02:00 -88.13408 -18.76240 -18.68149 -14.10211 -13.97904 -10.00579 -9.97301 -9.97102 -9.96034 -9.95155 -9.94406 -9.94170 -9.93638 -9.93599 -9.92783 -9.92715 -9.92712 -9.92295 -9.91502 -9.91229 -9.91004 -9.90964 -9.90812 -9.87701 -9.87164 -7.73601 -5.75872 -5.75326 -5.74638 -0.95827 -0.93203 -0.82805 -0.82650 -0.80703 -0.75903 -0.74356 -0.72335 -0.71203 -0.70299 -0.67846 -0.67420 -0.67197 -0.63829 -0.61809 -0.60721 -0.59040 -0.56011 -0.55742 -0.55133 -0.53417 -0.51619 -0.50200 -0.49481 -0.47604 -0.45266 -0.44324 -0.43854 -0.43109 -0.42233 -0.41417 -0.40895 -0.40415 -0.39901 -0.39699 -0.39363 -0.38584 -0.38136 -0.38036 -0.37091 -0.36398 -0.35877 -0.34975 -0.34693 -0.34314 -0.33859 -0.33630 -0.33174 -0.32648 -0.32271 -0.31878 -0.30847 -0.30776 -0.30253 -0.29700 -0.29661 -0.28141 -0.27942 -0.25512 -0.25108 -0.24356 -0.22776 -0.21115 -0.15409 -0.14694 -0.14051 -0.11918 -0.07012 -0.05861 -0.05165 -0.01560 -0.00129 0.00868 0.06446 0.07079 0.08235 0.09352 0.09480 0.09584 0.09913 0.10252 0.10460 0.11086 0.11289 0.11526 0.12075 0.12510 0.12953 0.13495 0.13625 0.13749 0.14489 0.14856 0.15016 0.15596 0.16174 0.16675 0.16969 0.17413 0.17708 0.18086 0.18562 0.18730 0.19010 0.19450 0.19583 0.19859 0.20514 0.21149 0.21721 0.22127 0.22401 0.22911 0.23419 0.23600 0.24151 0.24476 0.25018 0.25129 0.25872 0.27293 0.27481 0.27645 0.27808 0.28208 0.28665 0.30063 0.30329 0.30988 0.31198 0.31504 0.31945 0.32315 0.33470 0.33795 0.34428 0.34567 0.34816 0.35314 0.35714 0.35972 0.36530 0.36708 0.37458 0.37938 0.38226 0.38573 0.38938 0.39695 0.40191 0.40487 0.40881 0.41626 0.42501 0.43037 0.43594 0.45181 0.45655 0.46272 0.46742 0.47693 0.47834 0.48403 0.48920 0.49545 0.50668 0.51002 0.51765 0.52562 0.53652 0.55222 0.55586 0.57253 0.58545 0.58963 0.59608 0.61168 0.62148 0.62382 0.62672 0.63634 0.65856 0.66822 0.67332 0.70628 0.72858 0.76070 0.76435 0.78394 0.78702 0.79435 0.81352 0.82888 0.83971 0.85166 0.86693 0.87507 0.88105 0.88520 0.90525 0.91129 0.92321 0.93691 0.93999 0.94721 0.95282 0.96514 0.97128 0.98114 0.98593 1.00187 1.01976 1.03213 1.03805 1.05589 1.05786 1.06148 1.06759 1.08251 1.08994 1.10021 1.10976 1.11324 1.11744 1.12368 1.12688 1.15080 1.16691 1.17987 1.18824 1.18963 1.20590 1.21934 1.22440 1.23464 1.24022 1.27156 1.29495 1.31430 1.32893 1.37785 1.41575 1.43109 1.46007 1.52774 1.61290 1.67218 1.74497 5.09260 5.15951 5.33597 7.57034 22.25915 22.42427 22.51021 22.51447 22.54494 22.55966 22.56452 22.57192 22.57860 22.62643 22.62784 22.64151 22.65442 22.65868 22.66791 22.68713 22.69725 22.72054 22.76121 22.79071 31.48858 31.54953 41.54730 41.58030 191.85462 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 S O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.201307 -0.433311 -0.319725 -0.283480 -0.103193 -0.373494 -0.386570 0.306329 0.328514 -0.509543 -0.324334 -0.324432 -0.390919 0.471194 0.057144 -0.427752 0.411492 -0.311743 -0.674090 -0.674990 -0.823846 -0.345092 -0.299747 -0.243775 -0.221004 0.265266 0.221737 0.370308 0.196500 0.255872 0.200195 0.191283 0.211121 0.191160 0.312243 0.243925 0.226057 0.222044 0.203578 0.208493 0.225188 0.205072 0.245746 0.243323 0.237432 0.289838 0.249411 0.239993 0.239279 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N C C C C C C C C C C C C C C C C C C C C 0.201307 -0.433311 -0.319725 0.086828 -0.103193 0.113510 0.065801 0.306329 0.328514 -0.509543 0.067144 0.077848 -0.078677 0.471194 0.057144 -0.183827 0.411492 -0.311743 -0.022412 -0.036238 -0.097345 -0.055254 -0.050337 -0.003782 0.018275 0.00000 -1.74866137e+00 -8.04886630e-01 1.37946465e+00 3.99533677e+02 4.05346200e+01 3.32863236e+02 -4.58044355e+01 1.25440418e+01 1.66091559e+02 -6.4782 -0.7164 -0.0023 -0.0019 0.0013 4.2585 8.0982 22.8406 29.6734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8363 22.6710 29.6371 38.3633 51.9564 65.8382 76.9255 89.1897 109.4024 130.7148 145.5501 159.9621 167.5361 174.8773 189.3037 204.7208 218.9349 228.3557 242.2270 265.9005 275.0511 294.2351 305.5125 311.2176 340.0453 365.8715 397.2332 403.8890 415.4817 430.2072 434.6407 445.5665 465.2334 477.7391 484.9226 501.7383 530.1390 538.6666 594.5846 614.3367 652.4314 674.6334 714.0980 722.4578 735.0138 753.5492 762.4663 788.8021 796.4632 800.1168 808.9213 823.3768 841.9366 855.6451 875.1959 884.8186 893.9415 921.5040 945.8176 975.7195 978.1969 992.1211 1008.0279 1017.5840 1030.4336 1046.8875 1058.0760 1058.9789 1063.6528 1075.5829 1083.9317 1085.2653 1093.0681 1116.3187 1123.7031 1147.1931 1152.1072 1174.9014 1179.2441 1207.8008 1228.6226 1236.1464 1252.1024 1264.5861 1275.2242 1290.9898 1299.7443 1307.0999 1314.3402 1357.0169 1361.1932 1363.3313 1369.9253 1382.0477 1387.8434 1388.7613 1389.7453 1402.8431 1416.4919 1426.4029 1431.0081 1442.1972 1457.2782 1462.0404 1463.2250 1467.7219 1471.1555 1473.4415 1478.9165 1486.8450 1489.4556 1491.3109 1496.9990 1566.0773 1578.4925 1598.9219 1606.2431 2855.1862 2864.0029 2885.1595 2972.8969 2981.9972 2982.3757 3021.4944 3023.2267 3031.7514 3047.0171 3050.5283 3074.2537 3076.1780 3083.5233 3089.9607 3090.2368 3093.3760 3118.1319 3134.8082 3136.0620 3147.7180 3155.6597 3161.5266 3174.7980 4.3710 3.4116 4.9169 5.8797 4.1740 3.6977 2.7834 2.1630 3.4801 4.0068 3.0875 1.8557 1.3296 2.9199 2.0581 5.1061 1.4246 3.2909 3.7764 2.1644 5.1268 2.1976 3.7905 3.3304 5.3293 4.3200 7.1022 4.2531 3.8593 7.4179 4.3657 3.1379 2.9536 3.9497 6.0585 3.9576 3.7976 5.6931 4.7488 5.8104 6.1206 4.4881 5.3033 5.5220 3.9335 3.4376 1.5883 1.3164 1.1390 1.4437 3.0902 4.2975 1.7753 3.8767 2.5201 1.4343 6.1327 1.9741 2.4194 1.3734 1.5464 2.2363 1.3446 1.8102 3.1872 1.5387 2.5071 3.0046 2.0613 1.9577 2.5717 2.2207 3.3487 1.7074 1.8256 1.6021 1.4390 1.0769 2.6533 2.2482 1.7426 1.9393 1.6716 1.3986 1.2019 1.2459 1.1571 1.3962 2.6926 4.0840 1.3776 1.3615 3.7941 1.3935 1.2555 1.2448 7.0692 1.2357 2.4882 2.2244 1.2184 1.5415 2.3700 1.0510 1.0536 1.0452 1.0618 1.2747 1.0599 1.0679 1.0735 1.0916 2.7221 6.5545 5.8414 5.8576 6.2006 1.0717 1.0716 1.0715 1.0383 1.0357 1.0356 1.0649 1.0826 1.0876 1.0972 1.0767 1.0985 1.0981 1.0878 1.1003 1.1000 1.0979 1.1043 1.0865 1.0889 1.0904 1.0954 1.0945 1.0996 0.0002 0.0010 0.0025 0.0051 0.0066 0.0094 0.0097 0.0101 0.0245 0.0403 0.0385 0.0280 0.0220 0.0526 0.0435 0.1261 0.0402 0.1011 0.1305 0.0902 0.2285 0.1121 0.2085 0.1901 0.3631 0.3407 0.6603 0.4088 0.3925 0.8089 0.4859 0.3670 0.3766 0.5311 0.8394 0.5870 0.6288 0.9733 0.9892 1.2920 1.5350 1.2035 1.5933 1.6981 1.2520 1.1501 0.5440 0.4826 0.4257 0.5445 1.1914 1.7166 0.7414 1.6723 1.1373 0.6616 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